Starting phenix.real_space_refine on Wed Mar 27 02:34:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6j0n_9765/03_2024/6j0n_9765.pdb" } resolution = 3.5 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= 0.003 sd= 0.033 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 486 5.16 5 C 95394 2.51 5 N 25362 2.21 5 O 28644 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D ARG 12": "NH1" <-> "NH2" Residue "D PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 27": "OE1" <-> "OE2" Residue "D GLU 49": "OE1" <-> "OE2" Residue "D ARG 53": "NH1" <-> "NH2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 71": "OE1" <-> "OE2" Residue "D GLU 75": "OE1" <-> "OE2" Residue "D ARG 90": "NH1" <-> "NH2" Residue "D ASP 92": "OD1" <-> "OD2" Residue "D ASP 95": "OD1" <-> "OD2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 27": "OE1" <-> "OE2" Residue "E GLU 49": "OE1" <-> "OE2" Residue "E ARG 53": "NH1" <-> "NH2" Residue "E PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 71": "OE1" <-> "OE2" Residue "E GLU 75": "OE1" <-> "OE2" Residue "E ARG 90": "NH1" <-> "NH2" Residue "E ASP 92": "OD1" <-> "OD2" Residue "E ASP 95": "OD1" <-> "OD2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 27": "OE1" <-> "OE2" Residue "F GLU 49": "OE1" <-> "OE2" Residue "F ARG 53": "NH1" <-> "NH2" Residue "F PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 71": "OE1" <-> "OE2" Residue "F GLU 75": "OE1" <-> "OE2" Residue "F ARG 90": "NH1" <-> "NH2" Residue "F ASP 92": "OD1" <-> "OD2" Residue "F ASP 95": "OD1" <-> "OD2" Residue "G ARG 12": "NH1" <-> "NH2" Residue "G PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 27": "OE1" <-> "OE2" Residue "G GLU 49": "OE1" <-> "OE2" Residue "G ARG 53": "NH1" <-> "NH2" Residue "G PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 71": "OE1" <-> "OE2" Residue "G GLU 75": "OE1" <-> "OE2" Residue "G ARG 90": "NH1" <-> "NH2" Residue "G ASP 92": "OD1" <-> "OD2" Residue "G ASP 95": "OD1" <-> "OD2" Residue "H ARG 12": "NH1" <-> "NH2" Residue "H PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 27": "OE1" <-> "OE2" Residue "H GLU 49": "OE1" <-> "OE2" Residue "H ARG 53": "NH1" <-> "NH2" Residue "H PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 71": "OE1" <-> "OE2" Residue "H GLU 75": "OE1" <-> "OE2" Residue "H ARG 90": "NH1" <-> "NH2" Residue "H ASP 92": "OD1" <-> "OD2" Residue "H ASP 95": "OD1" <-> "OD2" Residue "I ARG 12": "NH1" <-> "NH2" Residue "I PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 27": "OE1" <-> "OE2" Residue "I GLU 49": "OE1" <-> "OE2" Residue "I ARG 53": "NH1" <-> "NH2" Residue "I PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 71": "OE1" <-> "OE2" Residue "I GLU 75": "OE1" <-> "OE2" Residue "I ARG 90": "NH1" <-> "NH2" Residue "I ASP 92": "OD1" <-> "OD2" Residue "I ASP 95": "OD1" <-> "OD2" Residue "J PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 46": "OD1" <-> "OD2" Residue "J PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 70": "OE1" <-> "OE2" Residue "J GLU 72": "OE1" <-> "OE2" Residue "J PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 170": "NH1" <-> "NH2" Residue "J ARG 177": "NH1" <-> "NH2" Residue "J ARG 180": "NH1" <-> "NH2" Residue "J ASP 194": "OD1" <-> "OD2" Residue "J PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 348": "OE1" <-> "OE2" Residue "J PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 358": "OD1" <-> "OD2" Residue "J TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 385": "OD1" <-> "OD2" Residue "J ASP 394": "OD1" <-> "OD2" Residue "J ASP 407": "OD1" <-> "OD2" Residue "J ASP 417": "OD1" <-> "OD2" Residue "J TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 433": "NH1" <-> "NH2" Residue "J GLU 437": "OE1" <-> "OE2" Residue "J GLU 442": "OE1" <-> "OE2" Residue "J TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 471": "OD1" <-> "OD2" Residue "J GLU 509": "OE1" <-> "OE2" Residue "J ARG 517": "NH1" <-> "NH2" Residue "J ARG 525": "NH1" <-> "NH2" Residue "J ARG 527": "NH1" <-> "NH2" Residue "J ARG 541": "NH1" <-> "NH2" Residue "J TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 554": "OD1" <-> "OD2" Residue "J ARG 558": "NH1" <-> "NH2" Residue "J ASP 577": "OD1" <-> "OD2" Residue "J ASP 579": "OD1" <-> "OD2" Residue "J ASP 580": "OD1" <-> "OD2" Residue "J ARG 590": "NH1" <-> "NH2" Residue "J GLU 593": "OE1" <-> "OE2" Residue "J ASP 596": "OD1" <-> "OD2" Residue "J GLU 609": "OE1" <-> "OE2" Residue "J ARG 611": "NH1" <-> "NH2" Residue "J TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 637": "NH1" <-> "NH2" Residue "J GLU 645": "OE1" <-> "OE2" Residue "J ARG 656": "NH1" <-> "NH2" Residue "J GLU 680": "OE1" <-> "OE2" Residue "J ARG 684": "NH1" <-> "NH2" Residue "J ARG 689": "NH1" <-> "NH2" Residue "J GLU 715": "OE1" <-> "OE2" Residue "K PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 46": "OD1" <-> "OD2" Residue "K PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 70": "OE1" <-> "OE2" Residue "K GLU 72": "OE1" <-> "OE2" Residue "K PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K ARG 177": "NH1" <-> "NH2" Residue "K ARG 180": "NH1" <-> "NH2" Residue "K ASP 194": "OD1" <-> "OD2" Residue "K PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 348": "OE1" <-> "OE2" Residue "K PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 358": "OD1" <-> "OD2" Residue "K TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 385": "OD1" <-> "OD2" Residue "K ASP 394": "OD1" <-> "OD2" Residue "K ASP 407": "OD1" <-> "OD2" Residue "K ASP 417": "OD1" <-> "OD2" Residue "K TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 433": "NH1" <-> "NH2" Residue "K GLU 437": "OE1" <-> "OE2" Residue "K GLU 442": "OE1" <-> "OE2" Residue "K TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 471": "OD1" <-> "OD2" Residue "K GLU 509": "OE1" <-> "OE2" Residue "K ARG 517": "NH1" <-> "NH2" Residue "K ARG 525": "NH1" <-> "NH2" Residue "K ARG 527": "NH1" <-> "NH2" Residue "K ARG 541": "NH1" <-> "NH2" Residue "K TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 554": "OD1" <-> "OD2" Residue "K ARG 558": "NH1" <-> "NH2" Residue "K ASP 577": "OD1" <-> "OD2" Residue "K ASP 579": "OD1" <-> "OD2" Residue "K ASP 580": "OD1" <-> "OD2" Residue "K ARG 590": "NH1" <-> "NH2" Residue "K GLU 593": "OE1" <-> "OE2" Residue "K ASP 596": "OD1" <-> "OD2" Residue "K GLU 609": "OE1" <-> "OE2" Residue "K ARG 611": "NH1" <-> "NH2" Residue "K TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 637": "NH1" <-> "NH2" Residue "K GLU 645": "OE1" <-> "OE2" Residue "K ARG 656": "NH1" <-> "NH2" Residue "K GLU 680": "OE1" <-> "OE2" Residue "K ARG 684": "NH1" <-> "NH2" Residue "K ARG 689": "NH1" <-> "NH2" Residue "K GLU 715": "OE1" <-> "OE2" Residue "L PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 46": "OD1" <-> "OD2" Residue "L PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L GLU 72": "OE1" <-> "OE2" Residue "L PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 170": "NH1" <-> "NH2" Residue "L ARG 177": "NH1" <-> "NH2" Residue "L ARG 180": "NH1" <-> "NH2" Residue "L ASP 194": "OD1" <-> "OD2" Residue "L PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 348": "OE1" <-> "OE2" Residue "L PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 358": "OD1" <-> "OD2" Residue "L TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 385": "OD1" <-> "OD2" Residue "L ASP 394": "OD1" <-> "OD2" Residue "L ASP 407": "OD1" <-> "OD2" Residue "L ASP 417": "OD1" <-> "OD2" Residue "L TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 433": "NH1" <-> "NH2" Residue "L GLU 437": "OE1" <-> "OE2" Residue "L GLU 442": "OE1" <-> "OE2" Residue "L TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 471": "OD1" <-> "OD2" Residue "L GLU 509": "OE1" <-> "OE2" Residue "L ARG 517": "NH1" <-> "NH2" Residue "L ARG 525": "NH1" <-> "NH2" Residue "L ARG 527": "NH1" <-> "NH2" Residue "L ARG 541": "NH1" <-> "NH2" Residue "L TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 554": "OD1" <-> "OD2" Residue "L ARG 558": "NH1" <-> "NH2" Residue "L ASP 577": "OD1" <-> "OD2" Residue "L ASP 579": "OD1" <-> "OD2" Residue "L ASP 580": "OD1" <-> "OD2" Residue "L ARG 590": "NH1" <-> "NH2" Residue "L GLU 593": "OE1" <-> "OE2" Residue "L ASP 596": "OD1" <-> "OD2" Residue "L GLU 609": "OE1" <-> "OE2" Residue "L ARG 611": "NH1" <-> "NH2" Residue "L TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 637": "NH1" <-> "NH2" Residue "L GLU 645": "OE1" <-> "OE2" Residue "L ARG 656": "NH1" <-> "NH2" Residue "L GLU 680": "OE1" <-> "OE2" Residue "L ARG 684": "NH1" <-> "NH2" Residue "L ARG 689": "NH1" <-> "NH2" Residue "L GLU 715": "OE1" <-> "OE2" Residue "M PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 46": "OD1" <-> "OD2" Residue "M PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 70": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 170": "NH1" <-> "NH2" Residue "M ARG 177": "NH1" <-> "NH2" Residue "M ARG 180": "NH1" <-> "NH2" Residue "M ASP 194": "OD1" <-> "OD2" Residue "M PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 348": "OE1" <-> "OE2" Residue "M PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 358": "OD1" <-> "OD2" Residue "M TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 385": "OD1" <-> "OD2" Residue "M ASP 394": "OD1" <-> "OD2" Residue "M ASP 407": "OD1" <-> "OD2" Residue "M ASP 417": "OD1" <-> "OD2" Residue "M TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 433": "NH1" <-> "NH2" Residue "M GLU 437": "OE1" <-> "OE2" Residue "M GLU 442": "OE1" <-> "OE2" Residue "M TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 471": "OD1" <-> "OD2" Residue "M GLU 509": "OE1" <-> "OE2" Residue "M ARG 517": "NH1" <-> "NH2" Residue "M ARG 525": "NH1" <-> "NH2" Residue "M ARG 527": "NH1" <-> "NH2" Residue "M ARG 541": "NH1" <-> "NH2" Residue "M TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 554": "OD1" <-> "OD2" Residue "M ARG 558": "NH1" <-> "NH2" Residue "M ASP 577": "OD1" <-> "OD2" Residue "M ASP 579": "OD1" <-> "OD2" Residue "M ASP 580": "OD1" <-> "OD2" Residue "M ARG 590": "NH1" <-> "NH2" Residue "M GLU 593": "OE1" <-> "OE2" Residue "M ASP 596": "OD1" <-> "OD2" Residue "M GLU 609": "OE1" <-> "OE2" Residue "M ARG 611": "NH1" <-> "NH2" Residue "M TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 637": "NH1" <-> "NH2" Residue "M GLU 645": "OE1" <-> "OE2" Residue "M ARG 656": "NH1" <-> "NH2" Residue "M GLU 680": "OE1" <-> "OE2" Residue "M ARG 684": "NH1" <-> "NH2" Residue "M ARG 689": "NH1" <-> "NH2" Residue "M GLU 715": "OE1" <-> "OE2" Residue "N PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 46": "OD1" <-> "OD2" Residue "N PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 70": "OE1" <-> "OE2" Residue "N GLU 72": "OE1" <-> "OE2" Residue "N PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 170": "NH1" <-> "NH2" Residue "N ARG 177": "NH1" <-> "NH2" Residue "N ARG 180": "NH1" <-> "NH2" Residue "N ASP 194": "OD1" <-> "OD2" Residue "N PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 348": "OE1" <-> "OE2" Residue "N PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 358": "OD1" <-> "OD2" Residue "N TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 385": "OD1" <-> "OD2" Residue "N ASP 394": "OD1" <-> "OD2" Residue "N ASP 407": "OD1" <-> "OD2" Residue "N ASP 417": "OD1" <-> "OD2" Residue "N TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 433": "NH1" <-> "NH2" Residue "N GLU 437": "OE1" <-> "OE2" Residue "N GLU 442": "OE1" <-> "OE2" Residue "N TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 471": "OD1" <-> "OD2" Residue "N GLU 509": "OE1" <-> "OE2" Residue "N ARG 517": "NH1" <-> "NH2" Residue "N ARG 525": "NH1" <-> "NH2" Residue "N ARG 527": "NH1" <-> "NH2" Residue "N ARG 541": "NH1" <-> "NH2" Residue "N TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 554": "OD1" <-> "OD2" Residue "N ARG 558": "NH1" <-> "NH2" Residue "N ASP 577": "OD1" <-> "OD2" Residue "N ASP 579": "OD1" <-> "OD2" Residue "N ASP 580": "OD1" <-> "OD2" Residue "N ARG 590": "NH1" <-> "NH2" Residue "N GLU 593": "OE1" <-> "OE2" Residue "N ASP 596": "OD1" <-> "OD2" Residue "N GLU 609": "OE1" <-> "OE2" Residue "N ARG 611": "NH1" <-> "NH2" Residue "N TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 637": "NH1" <-> "NH2" Residue "N GLU 645": "OE1" <-> "OE2" Residue "N ARG 656": "NH1" <-> "NH2" Residue "N GLU 680": "OE1" <-> "OE2" Residue "N ARG 684": "NH1" <-> "NH2" Residue "N ARG 689": "NH1" <-> "NH2" Residue "N GLU 715": "OE1" <-> "OE2" Residue "O PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 46": "OD1" <-> "OD2" Residue "O PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 70": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 170": "NH1" <-> "NH2" Residue "O ARG 177": "NH1" <-> "NH2" Residue "O ARG 180": "NH1" <-> "NH2" Residue "O ASP 194": "OD1" <-> "OD2" Residue "O PHE 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 348": "OE1" <-> "OE2" Residue "O PHE 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 358": "OD1" <-> "OD2" Residue "O TYR 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 385": "OD1" <-> "OD2" Residue "O ASP 394": "OD1" <-> "OD2" Residue "O ASP 407": "OD1" <-> "OD2" Residue "O ASP 417": "OD1" <-> "OD2" Residue "O TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 433": "NH1" <-> "NH2" Residue "O GLU 437": "OE1" <-> "OE2" Residue "O GLU 442": "OE1" <-> "OE2" Residue "O TYR 452": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 471": "OD1" <-> "OD2" Residue "O GLU 509": "OE1" <-> "OE2" Residue "O ARG 517": "NH1" <-> "NH2" Residue "O ARG 525": "NH1" <-> "NH2" Residue "O ARG 527": "NH1" <-> "NH2" Residue "O ARG 541": "NH1" <-> "NH2" Residue "O TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 554": "OD1" <-> "OD2" Residue "O ARG 558": "NH1" <-> "NH2" Residue "O ASP 577": "OD1" <-> "OD2" Residue "O ASP 579": "OD1" <-> "OD2" Residue "O ASP 580": "OD1" <-> "OD2" Residue "O ARG 590": "NH1" <-> "NH2" Residue "O GLU 593": "OE1" <-> "OE2" Residue "O ASP 596": "OD1" <-> "OD2" Residue "O GLU 609": "OE1" <-> "OE2" Residue "O ARG 611": "NH1" <-> "NH2" Residue "O TYR 615": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 622": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 626": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 637": "NH1" <-> "NH2" Residue "O GLU 645": "OE1" <-> "OE2" Residue "O ARG 656": "NH1" <-> "NH2" Residue "O GLU 680": "OE1" <-> "OE2" Residue "O ARG 684": "NH1" <-> "NH2" Residue "O ARG 689": "NH1" <-> "NH2" Residue "O GLU 715": "OE1" <-> "OE2" Residue "P ASP 13": "OD1" <-> "OD2" Residue "P ASP 14": "OD1" <-> "OD2" Residue "P GLU 33": "OE1" <-> "OE2" Residue "P ASP 38": "OD1" <-> "OD2" Residue "P TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 58": "OD1" <-> "OD2" Residue "P ASP 69": "OD1" <-> "OD2" Residue "P GLU 77": "OE1" <-> "OE2" Residue "P GLU 81": "OE1" <-> "OE2" Residue "P PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 110": "OD1" <-> "OD2" Residue "P ASP 115": "OD1" <-> "OD2" Residue "P ASP 118": "OD1" <-> "OD2" Residue "P ASP 123": "OD1" <-> "OD2" Residue "P ARG 130": "NH1" <-> "NH2" Residue "P ARG 136": "NH1" <-> "NH2" Residue "P ARG 142": "NH1" <-> "NH2" Residue "P TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 164": "OE1" <-> "OE2" Residue "P GLU 194": "OE1" <-> "OE2" Residue "P PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 200": "NH1" <-> "NH2" Residue "P GLU 224": "OE1" <-> "OE2" Residue "P ASP 227": "OD1" <-> "OD2" Residue "P PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 246": "OE1" <-> "OE2" Residue "P ARG 257": "NH1" <-> "NH2" Residue "P ASP 269": "OD1" <-> "OD2" Residue "P PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 319": "NH1" <-> "NH2" Residue "P TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 352": "OE1" <-> "OE2" Residue "P GLU 380": "OE1" <-> "OE2" Residue "P TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 406": "OD1" <-> "OD2" Residue "P TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 444": "OE1" <-> "OE2" Residue "P ASP 485": "OD1" <-> "OD2" Residue "P TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 496": "OD1" <-> "OD2" Residue "P ASP 504": "OD1" <-> "OD2" Residue "P GLU 508": "OE1" <-> "OE2" Residue "P PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 553": "NH1" <-> "NH2" Residue "P ARG 567": "NH1" <-> "NH2" Residue "P ARG 571": "NH1" <-> "NH2" Residue "P PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 711": "OE1" <-> "OE2" Residue "P TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 816": "NH1" <-> "NH2" Residue "P ASP 818": "OD1" <-> "OD2" Residue "P PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 831": "OD1" <-> "OD2" Residue "P GLU 849": "OE1" <-> "OE2" Residue "P GLU 854": "OE1" <-> "OE2" Residue "P ASP 867": "OD1" <-> "OD2" Residue "P GLU 869": "OE1" <-> "OE2" Residue "P TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 880": "NH1" <-> "NH2" Residue "Q ASP 13": "OD1" <-> "OD2" Residue "Q ASP 14": "OD1" <-> "OD2" Residue "Q GLU 33": "OE1" <-> "OE2" Residue "Q ASP 38": "OD1" <-> "OD2" Residue "Q TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 58": "OD1" <-> "OD2" Residue "Q ASP 69": "OD1" <-> "OD2" Residue "Q GLU 77": "OE1" <-> "OE2" Residue "Q GLU 81": "OE1" <-> "OE2" Residue "Q PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 110": "OD1" <-> "OD2" Residue "Q ASP 115": "OD1" <-> "OD2" Residue "Q ASP 118": "OD1" <-> "OD2" Residue "Q ASP 123": "OD1" <-> "OD2" Residue "Q ARG 130": "NH1" <-> "NH2" Residue "Q ARG 136": "NH1" <-> "NH2" Residue "Q ARG 142": "NH1" <-> "NH2" Residue "Q TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 164": "OE1" <-> "OE2" Residue "Q GLU 194": "OE1" <-> "OE2" Residue "Q PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 200": "NH1" <-> "NH2" Residue "Q GLU 224": "OE1" <-> "OE2" Residue "Q ASP 227": "OD1" <-> "OD2" Residue "Q PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 246": "OE1" <-> "OE2" Residue "Q ARG 257": "NH1" <-> "NH2" Residue "Q ASP 269": "OD1" <-> "OD2" Residue "Q PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 319": "NH1" <-> "NH2" Residue "Q TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 352": "OE1" <-> "OE2" Residue "Q GLU 380": "OE1" <-> "OE2" Residue "Q TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 406": "OD1" <-> "OD2" Residue "Q TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 444": "OE1" <-> "OE2" Residue "Q ASP 485": "OD1" <-> "OD2" Residue "Q TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 496": "OD1" <-> "OD2" Residue "Q ASP 504": "OD1" <-> "OD2" Residue "Q GLU 508": "OE1" <-> "OE2" Residue "Q PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 553": "NH1" <-> "NH2" Residue "Q ARG 567": "NH1" <-> "NH2" Residue "Q ARG 571": "NH1" <-> "NH2" Residue "Q PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 711": "OE1" <-> "OE2" Residue "Q TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 816": "NH1" <-> "NH2" Residue "Q ASP 818": "OD1" <-> "OD2" Residue "Q PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 831": "OD1" <-> "OD2" Residue "Q GLU 849": "OE1" <-> "OE2" Residue "Q GLU 854": "OE1" <-> "OE2" Residue "Q ASP 867": "OD1" <-> "OD2" Residue "Q GLU 869": "OE1" <-> "OE2" Residue "Q TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 880": "NH1" <-> "NH2" Residue "R ASP 13": "OD1" <-> "OD2" Residue "R ASP 14": "OD1" <-> "OD2" Residue "R GLU 33": "OE1" <-> "OE2" Residue "R ASP 38": "OD1" <-> "OD2" Residue "R TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 58": "OD1" <-> "OD2" Residue "R ASP 69": "OD1" <-> "OD2" Residue "R GLU 77": "OE1" <-> "OE2" Residue "R GLU 81": "OE1" <-> "OE2" Residue "R PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 110": "OD1" <-> "OD2" Residue "R ASP 115": "OD1" <-> "OD2" Residue "R ASP 118": "OD1" <-> "OD2" Residue "R ASP 123": "OD1" <-> "OD2" Residue "R ARG 130": "NH1" <-> "NH2" Residue "R ARG 136": "NH1" <-> "NH2" Residue "R ARG 142": "NH1" <-> "NH2" Residue "R TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 164": "OE1" <-> "OE2" Residue "R GLU 194": "OE1" <-> "OE2" Residue "R PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 200": "NH1" <-> "NH2" Residue "R GLU 224": "OE1" <-> "OE2" Residue "R ASP 227": "OD1" <-> "OD2" Residue "R PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 246": "OE1" <-> "OE2" Residue "R ARG 257": "NH1" <-> "NH2" Residue "R ASP 269": "OD1" <-> "OD2" Residue "R PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 319": "NH1" <-> "NH2" Residue "R TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 352": "OE1" <-> "OE2" Residue "R GLU 380": "OE1" <-> "OE2" Residue "R TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 406": "OD1" <-> "OD2" Residue "R TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 444": "OE1" <-> "OE2" Residue "R ASP 485": "OD1" <-> "OD2" Residue "R TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 496": "OD1" <-> "OD2" Residue "R ASP 504": "OD1" <-> "OD2" Residue "R GLU 508": "OE1" <-> "OE2" Residue "R PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 553": "NH1" <-> "NH2" Residue "R ARG 567": "NH1" <-> "NH2" Residue "R ARG 571": "NH1" <-> "NH2" Residue "R PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 711": "OE1" <-> "OE2" Residue "R TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 816": "NH1" <-> "NH2" Residue "R ASP 818": "OD1" <-> "OD2" Residue "R PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 831": "OD1" <-> "OD2" Residue "R GLU 849": "OE1" <-> "OE2" Residue "R GLU 854": "OE1" <-> "OE2" Residue "R ASP 867": "OD1" <-> "OD2" Residue "R GLU 869": "OE1" <-> "OE2" Residue "R TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 880": "NH1" <-> "NH2" Residue "S ASP 13": "OD1" <-> "OD2" Residue "S ASP 14": "OD1" <-> "OD2" Residue "S GLU 33": "OE1" <-> "OE2" Residue "S ASP 38": "OD1" <-> "OD2" Residue "S TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 58": "OD1" <-> "OD2" Residue "S ASP 69": "OD1" <-> "OD2" Residue "S GLU 77": "OE1" <-> "OE2" Residue "S GLU 81": "OE1" <-> "OE2" Residue "S PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 110": "OD1" <-> "OD2" Residue "S ASP 115": "OD1" <-> "OD2" Residue "S ASP 118": "OD1" <-> "OD2" Residue "S ASP 123": "OD1" <-> "OD2" Residue "S ARG 130": "NH1" <-> "NH2" Residue "S ARG 136": "NH1" <-> "NH2" Residue "S ARG 142": "NH1" <-> "NH2" Residue "S TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 164": "OE1" <-> "OE2" Residue "S GLU 194": "OE1" <-> "OE2" Residue "S PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 200": "NH1" <-> "NH2" Residue "S GLU 224": "OE1" <-> "OE2" Residue "S ASP 227": "OD1" <-> "OD2" Residue "S PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 246": "OE1" <-> "OE2" Residue "S ARG 257": "NH1" <-> "NH2" Residue "S ASP 269": "OD1" <-> "OD2" Residue "S PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 319": "NH1" <-> "NH2" Residue "S TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 352": "OE1" <-> "OE2" Residue "S GLU 380": "OE1" <-> "OE2" Residue "S TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 406": "OD1" <-> "OD2" Residue "S TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 444": "OE1" <-> "OE2" Residue "S ASP 485": "OD1" <-> "OD2" Residue "S TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 496": "OD1" <-> "OD2" Residue "S ASP 504": "OD1" <-> "OD2" Residue "S GLU 508": "OE1" <-> "OE2" Residue "S PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 553": "NH1" <-> "NH2" Residue "S ARG 567": "NH1" <-> "NH2" Residue "S ARG 571": "NH1" <-> "NH2" Residue "S PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 711": "OE1" <-> "OE2" Residue "S TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 816": "NH1" <-> "NH2" Residue "S ASP 818": "OD1" <-> "OD2" Residue "S PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 831": "OD1" <-> "OD2" Residue "S GLU 849": "OE1" <-> "OE2" Residue "S GLU 854": "OE1" <-> "OE2" Residue "S ASP 867": "OD1" <-> "OD2" Residue "S GLU 869": "OE1" <-> "OE2" Residue "S TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 880": "NH1" <-> "NH2" Residue "T ASP 13": "OD1" <-> "OD2" Residue "T ASP 14": "OD1" <-> "OD2" Residue "T GLU 33": "OE1" <-> "OE2" Residue "T ASP 38": "OD1" <-> "OD2" Residue "T TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 58": "OD1" <-> "OD2" Residue "T ASP 69": "OD1" <-> "OD2" Residue "T GLU 77": "OE1" <-> "OE2" Residue "T GLU 81": "OE1" <-> "OE2" Residue "T PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 110": "OD1" <-> "OD2" Residue "T ASP 115": "OD1" <-> "OD2" Residue "T ASP 118": "OD1" <-> "OD2" Residue "T ASP 123": "OD1" <-> "OD2" Residue "T ARG 130": "NH1" <-> "NH2" Residue "T ARG 136": "NH1" <-> "NH2" Residue "T ARG 142": "NH1" <-> "NH2" Residue "T TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 164": "OE1" <-> "OE2" Residue "T GLU 194": "OE1" <-> "OE2" Residue "T PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 200": "NH1" <-> "NH2" Residue "T GLU 224": "OE1" <-> "OE2" Residue "T ASP 227": "OD1" <-> "OD2" Residue "T PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 246": "OE1" <-> "OE2" Residue "T ARG 257": "NH1" <-> "NH2" Residue "T ASP 269": "OD1" <-> "OD2" Residue "T PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 319": "NH1" <-> "NH2" Residue "T TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 352": "OE1" <-> "OE2" Residue "T GLU 380": "OE1" <-> "OE2" Residue "T TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 406": "OD1" <-> "OD2" Residue "T TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 444": "OE1" <-> "OE2" Residue "T ASP 485": "OD1" <-> "OD2" Residue "T TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 496": "OD1" <-> "OD2" Residue "T ASP 504": "OD1" <-> "OD2" Residue "T GLU 508": "OE1" <-> "OE2" Residue "T PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 553": "NH1" <-> "NH2" Residue "T ARG 567": "NH1" <-> "NH2" Residue "T ARG 571": "NH1" <-> "NH2" Residue "T PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 711": "OE1" <-> "OE2" Residue "T TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 816": "NH1" <-> "NH2" Residue "T ASP 818": "OD1" <-> "OD2" Residue "T PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 831": "OD1" <-> "OD2" Residue "T GLU 849": "OE1" <-> "OE2" Residue "T GLU 854": "OE1" <-> "OE2" Residue "T ASP 867": "OD1" <-> "OD2" Residue "T GLU 869": "OE1" <-> "OE2" Residue "T TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 880": "NH1" <-> "NH2" Residue "U ASP 13": "OD1" <-> "OD2" Residue "U ASP 14": "OD1" <-> "OD2" Residue "U GLU 33": "OE1" <-> "OE2" Residue "U ASP 38": "OD1" <-> "OD2" Residue "U TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 58": "OD1" <-> "OD2" Residue "U ASP 69": "OD1" <-> "OD2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "U GLU 81": "OE1" <-> "OE2" Residue "U PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 110": "OD1" <-> "OD2" Residue "U ASP 115": "OD1" <-> "OD2" Residue "U ASP 118": "OD1" <-> "OD2" Residue "U ASP 123": "OD1" <-> "OD2" Residue "U ARG 130": "NH1" <-> "NH2" Residue "U ARG 136": "NH1" <-> "NH2" Residue "U ARG 142": "NH1" <-> "NH2" Residue "U TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 164": "OE1" <-> "OE2" Residue "U GLU 194": "OE1" <-> "OE2" Residue "U PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 200": "NH1" <-> "NH2" Residue "U GLU 224": "OE1" <-> "OE2" Residue "U ASP 227": "OD1" <-> "OD2" Residue "U PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 246": "OE1" <-> "OE2" Residue "U ARG 257": "NH1" <-> "NH2" Residue "U ASP 269": "OD1" <-> "OD2" Residue "U PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 319": "NH1" <-> "NH2" Residue "U TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 352": "OE1" <-> "OE2" Residue "U GLU 380": "OE1" <-> "OE2" Residue "U TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 406": "OD1" <-> "OD2" Residue "U TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 444": "OE1" <-> "OE2" Residue "U ASP 485": "OD1" <-> "OD2" Residue "U TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 496": "OD1" <-> "OD2" Residue "U ASP 504": "OD1" <-> "OD2" Residue "U GLU 508": "OE1" <-> "OE2" Residue "U PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 553": "NH1" <-> "NH2" Residue "U ARG 567": "NH1" <-> "NH2" Residue "U ARG 571": "NH1" <-> "NH2" Residue "U PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 591": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 711": "OE1" <-> "OE2" Residue "U TYR 805": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 814": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 816": "NH1" <-> "NH2" Residue "U ASP 818": "OD1" <-> "OD2" Residue "U PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 831": "OD1" <-> "OD2" Residue "U GLU 849": "OE1" <-> "OE2" Residue "U GLU 854": "OE1" <-> "OE2" Residue "U ASP 867": "OD1" <-> "OD2" Residue "U GLU 869": "OE1" <-> "OE2" Residue "U TYR 878": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 880": "NH1" <-> "NH2" Residue "V GLU 2": "OE1" <-> "OE2" Residue "V ARG 3": "NH1" <-> "NH2" Residue "V GLU 12": "OE1" <-> "OE2" Residue "V PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 35": "NH1" <-> "NH2" Residue "V GLU 41": "OE1" <-> "OE2" Residue "V ASP 47": "OD1" <-> "OD2" Residue "V GLU 51": "OE1" <-> "OE2" Residue "V PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 90": "OE1" <-> "OE2" Residue "V GLU 110": "OE1" <-> "OE2" Residue "V ARG 128": "NH1" <-> "NH2" Residue "V ASP 131": "OD1" <-> "OD2" Residue "V GLU 149": "OE1" <-> "OE2" Residue "V ARG 186": "NH1" <-> "NH2" Residue "V ASP 234": "OD1" <-> "OD2" Residue "V ARG 276": "NH1" <-> "NH2" Residue "V ASP 295": "OD1" <-> "OD2" Residue "V ARG 305": "NH1" <-> "NH2" Residue "V TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 329": "OE1" <-> "OE2" Residue "V ASP 358": "OD1" <-> "OD2" Residue "V GLU 369": "OE1" <-> "OE2" Residue "V GLU 373": "OE1" <-> "OE2" Residue "V ASP 374": "OD1" <-> "OD2" Residue "V GLU 386": "OE1" <-> "OE2" Residue "V GLU 397": "OE1" <-> "OE2" Residue "W GLU 2": "OE1" <-> "OE2" Residue "W ARG 3": "NH1" <-> "NH2" Residue "W GLU 12": "OE1" <-> "OE2" Residue "W PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 35": "NH1" <-> "NH2" Residue "W GLU 41": "OE1" <-> "OE2" Residue "W ASP 47": "OD1" <-> "OD2" Residue "W GLU 51": "OE1" <-> "OE2" Residue "W PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 90": "OE1" <-> "OE2" Residue "W GLU 110": "OE1" <-> "OE2" Residue "W ARG 128": "NH1" <-> "NH2" Residue "W ASP 131": "OD1" <-> "OD2" Residue "W GLU 149": "OE1" <-> "OE2" Residue "W ARG 186": "NH1" <-> "NH2" Residue "W ASP 234": "OD1" <-> "OD2" Residue "W ARG 276": "NH1" <-> "NH2" Residue "W ASP 295": "OD1" <-> "OD2" Residue "W ARG 305": "NH1" <-> "NH2" Residue "W TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 329": "OE1" <-> "OE2" Residue "W ASP 358": "OD1" <-> "OD2" Residue "W GLU 369": "OE1" <-> "OE2" Residue "W GLU 373": "OE1" <-> "OE2" Residue "W ASP 374": "OD1" <-> "OD2" Residue "W GLU 386": "OE1" <-> "OE2" Residue "W GLU 397": "OE1" <-> "OE2" Residue "X GLU 2": "OE1" <-> "OE2" Residue "X ARG 3": "NH1" <-> "NH2" Residue "X GLU 12": "OE1" <-> "OE2" Residue "X PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 35": "NH1" <-> "NH2" Residue "X GLU 41": "OE1" <-> "OE2" Residue "X ASP 47": "OD1" <-> "OD2" Residue "X GLU 51": "OE1" <-> "OE2" Residue "X PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 90": "OE1" <-> "OE2" Residue "X GLU 110": "OE1" <-> "OE2" Residue "X ARG 128": "NH1" <-> "NH2" Residue "X ASP 131": "OD1" <-> "OD2" Residue "X GLU 149": "OE1" <-> "OE2" Residue "X ARG 186": "NH1" <-> "NH2" Residue "X ASP 234": "OD1" <-> "OD2" Residue "X ARG 276": "NH1" <-> "NH2" Residue "X ASP 295": "OD1" <-> "OD2" Residue "X ARG 305": "NH1" <-> "NH2" Residue "X TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 329": "OE1" <-> "OE2" Residue "X ASP 358": "OD1" <-> "OD2" Residue "X GLU 369": "OE1" <-> "OE2" Residue "X GLU 373": "OE1" <-> "OE2" Residue "X ASP 374": "OD1" <-> "OD2" Residue "X GLU 386": "OE1" <-> "OE2" Residue "X GLU 397": "OE1" <-> "OE2" Residue "Y GLU 2": "OE1" <-> "OE2" Residue "Y ARG 3": "NH1" <-> "NH2" Residue "Y GLU 12": "OE1" <-> "OE2" Residue "Y PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 35": "NH1" <-> "NH2" Residue "Y GLU 41": "OE1" <-> "OE2" Residue "Y ASP 47": "OD1" <-> "OD2" Residue "Y GLU 51": "OE1" <-> "OE2" Residue "Y PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 90": "OE1" <-> "OE2" Residue "Y GLU 110": "OE1" <-> "OE2" Residue "Y ARG 128": "NH1" <-> "NH2" Residue "Y ASP 131": "OD1" <-> "OD2" Residue "Y GLU 149": "OE1" <-> "OE2" Residue "Y ARG 186": "NH1" <-> "NH2" Residue "Y ASP 234": "OD1" <-> "OD2" Residue "Y ARG 276": "NH1" <-> "NH2" Residue "Y ASP 295": "OD1" <-> "OD2" Residue "Y ARG 305": "NH1" <-> "NH2" Residue "Y TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 329": "OE1" <-> "OE2" Residue "Y ASP 358": "OD1" <-> "OD2" Residue "Y GLU 369": "OE1" <-> "OE2" Residue "Y GLU 373": "OE1" <-> "OE2" Residue "Y ASP 374": "OD1" <-> "OD2" Residue "Y GLU 386": "OE1" <-> "OE2" Residue "Y GLU 397": "OE1" <-> "OE2" Residue "Z GLU 2": "OE1" <-> "OE2" Residue "Z ARG 3": "NH1" <-> "NH2" Residue "Z GLU 12": "OE1" <-> "OE2" Residue "Z PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 35": "NH1" <-> "NH2" Residue "Z GLU 41": "OE1" <-> "OE2" Residue "Z ASP 47": "OD1" <-> "OD2" Residue "Z GLU 51": "OE1" <-> "OE2" Residue "Z PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 90": "OE1" <-> "OE2" Residue "Z GLU 110": "OE1" <-> "OE2" Residue "Z ARG 128": "NH1" <-> "NH2" Residue "Z ASP 131": "OD1" <-> "OD2" Residue "Z GLU 149": "OE1" <-> "OE2" Residue "Z ARG 186": "NH1" <-> "NH2" Residue "Z ASP 234": "OD1" <-> "OD2" Residue "Z ARG 276": "NH1" <-> "NH2" Residue "Z ASP 295": "OD1" <-> "OD2" Residue "Z ARG 305": "NH1" <-> "NH2" Residue "Z TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 329": "OE1" <-> "OE2" Residue "Z ASP 358": "OD1" <-> "OD2" Residue "Z GLU 369": "OE1" <-> "OE2" Residue "Z GLU 373": "OE1" <-> "OE2" Residue "Z ASP 374": "OD1" <-> "OD2" Residue "Z GLU 386": "OE1" <-> "OE2" Residue "Z GLU 397": "OE1" <-> "OE2" Residue "a GLU 2": "OE1" <-> "OE2" Residue "a ARG 3": "NH1" <-> "NH2" Residue "a GLU 12": "OE1" <-> "OE2" Residue "a PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 35": "NH1" <-> "NH2" Residue "a GLU 41": "OE1" <-> "OE2" Residue "a ASP 47": "OD1" <-> "OD2" Residue "a GLU 51": "OE1" <-> "OE2" Residue "a PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 90": "OE1" <-> "OE2" Residue "a GLU 110": "OE1" <-> "OE2" Residue "a ARG 128": "NH1" <-> "NH2" Residue "a ASP 131": "OD1" <-> "OD2" Residue "a GLU 149": "OE1" <-> "OE2" Residue "a ARG 186": "NH1" <-> "NH2" Residue "a ASP 234": "OD1" <-> "OD2" Residue "a ARG 276": "NH1" <-> "NH2" Residue "a ASP 295": "OD1" <-> "OD2" Residue "a ARG 305": "NH1" <-> "NH2" Residue "a TYR 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 329": "OE1" <-> "OE2" Residue "a ASP 358": "OD1" <-> "OD2" Residue "a GLU 369": "OE1" <-> "OE2" Residue "a GLU 373": "OE1" <-> "OE2" Residue "a ASP 374": "OD1" <-> "OD2" Residue "a GLU 386": "OE1" <-> "OE2" Residue "a GLU 397": "OE1" <-> "OE2" Residue "b GLU 5": "OE1" <-> "OE2" Residue "b GLU 20": "OE1" <-> "OE2" Residue "b ASP 35": "OD1" <-> "OD2" Residue "b ASP 75": "OD1" <-> "OD2" Residue "b GLU 86": "OE1" <-> "OE2" Residue "b ASP 99": "OD1" <-> "OD2" Residue "b GLU 104": "OE1" <-> "OE2" Residue "b PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 120": "NH1" <-> "NH2" Residue "b TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 138": "OD1" <-> "OD2" Residue "b ASP 140": "OD1" <-> "OD2" Residue "b ARG 145": "NH1" <-> "NH2" Residue "b ARG 147": "NH1" <-> "NH2" Residue "b GLU 156": "OE1" <-> "OE2" Residue "b ASP 210": "OD1" <-> "OD2" Residue "b PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 5": "OE1" <-> "OE2" Residue "c GLU 20": "OE1" <-> "OE2" Residue "c ASP 35": "OD1" <-> "OD2" Residue "c ASP 75": "OD1" <-> "OD2" Residue "c GLU 86": "OE1" <-> "OE2" Residue "c ASP 99": "OD1" <-> "OD2" Residue "c GLU 104": "OE1" <-> "OE2" Residue "c PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 120": "NH1" <-> "NH2" Residue "c TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 138": "OD1" <-> "OD2" Residue "c ASP 140": "OD1" <-> "OD2" Residue "c ARG 145": "NH1" <-> "NH2" Residue "c ARG 147": "NH1" <-> "NH2" Residue "c GLU 156": "OE1" <-> "OE2" Residue "c ASP 210": "OD1" <-> "OD2" Residue "c PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 5": "OE1" <-> "OE2" Residue "d GLU 20": "OE1" <-> "OE2" Residue "d ASP 35": "OD1" <-> "OD2" Residue "d ASP 75": "OD1" <-> "OD2" Residue "d GLU 86": "OE1" <-> "OE2" Residue "d ASP 99": "OD1" <-> "OD2" Residue "d GLU 104": "OE1" <-> "OE2" Residue "d PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 120": "NH1" <-> "NH2" Residue "d TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 138": "OD1" <-> "OD2" Residue "d ASP 140": "OD1" <-> "OD2" Residue "d ARG 145": "NH1" <-> "NH2" Residue "d ARG 147": "NH1" <-> "NH2" Residue "d GLU 156": "OE1" <-> "OE2" Residue "d ASP 210": "OD1" <-> "OD2" Residue "d PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 5": "OE1" <-> "OE2" Residue "e GLU 20": "OE1" <-> "OE2" Residue "e ASP 35": "OD1" <-> "OD2" Residue "e ASP 75": "OD1" <-> "OD2" Residue "e GLU 86": "OE1" <-> "OE2" Residue "e ASP 99": "OD1" <-> "OD2" Residue "e GLU 104": "OE1" <-> "OE2" Residue "e PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 120": "NH1" <-> "NH2" Residue "e TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 138": "OD1" <-> "OD2" Residue "e ASP 140": "OD1" <-> "OD2" Residue "e ARG 145": "NH1" <-> "NH2" Residue "e ARG 147": "NH1" <-> "NH2" Residue "e GLU 156": "OE1" <-> "OE2" Residue "e ASP 210": "OD1" <-> "OD2" Residue "e PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 5": "OE1" <-> "OE2" Residue "f GLU 20": "OE1" <-> "OE2" Residue "f ASP 35": "OD1" <-> "OD2" Residue "f ASP 75": "OD1" <-> "OD2" Residue "f GLU 86": "OE1" <-> "OE2" Residue "f ASP 99": "OD1" <-> "OD2" Residue "f GLU 104": "OE1" <-> "OE2" Residue "f PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 120": "NH1" <-> "NH2" Residue "f TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 138": "OD1" <-> "OD2" Residue "f ASP 140": "OD1" <-> "OD2" Residue "f ARG 145": "NH1" <-> "NH2" Residue "f ARG 147": "NH1" <-> "NH2" Residue "f GLU 156": "OE1" <-> "OE2" Residue "f ASP 210": "OD1" <-> "OD2" Residue "f PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 5": "OE1" <-> "OE2" Residue "g GLU 20": "OE1" <-> "OE2" Residue "g ASP 35": "OD1" <-> "OD2" Residue "g ASP 75": "OD1" <-> "OD2" Residue "g GLU 86": "OE1" <-> "OE2" Residue "g ASP 99": "OD1" <-> "OD2" Residue "g GLU 104": "OE1" <-> "OE2" Residue "g PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 120": "NH1" <-> "NH2" Residue "g TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 138": "OD1" <-> "OD2" Residue "g ASP 140": "OD1" <-> "OD2" Residue "g ARG 145": "NH1" <-> "NH2" Residue "g ARG 147": "NH1" <-> "NH2" Residue "g GLU 156": "OE1" <-> "OE2" Residue "g ASP 210": "OD1" <-> "OD2" Residue "g PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 13": "OE1" <-> "OE2" Residue "h GLU 36": "OE1" <-> "OE2" Residue "h GLU 43": "OE1" <-> "OE2" Residue "h ASP 44": "OD1" <-> "OD2" Residue "h ARG 48": "NH1" <-> "NH2" Residue "h PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 143": "OE1" <-> "OE2" Residue "h ASP 164": "OD1" <-> "OD2" Residue "h ARG 187": "NH1" <-> "NH2" Residue "h GLU 211": "OE1" <-> "OE2" Residue "h ARG 220": "NH1" <-> "NH2" Residue "h GLU 242": "OE1" <-> "OE2" Residue "h ARG 254": "NH1" <-> "NH2" Residue "h PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 262": "OD1" <-> "OD2" Residue "h ARG 265": "NH1" <-> "NH2" Residue "h GLU 273": "OE1" <-> "OE2" Residue "h ARG 284": "NH1" <-> "NH2" Residue "h GLU 305": "OE1" <-> "OE2" Residue "h ASP 325": "OD1" <-> "OD2" Residue "h ARG 339": "NH1" <-> "NH2" Residue "i TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 13": "OE1" <-> "OE2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i GLU 43": "OE1" <-> "OE2" Residue "i ASP 44": "OD1" <-> "OD2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 143": "OE1" <-> "OE2" Residue "i ASP 164": "OD1" <-> "OD2" Residue "i ARG 187": "NH1" <-> "NH2" Residue "i GLU 211": "OE1" <-> "OE2" Residue "i ARG 220": "NH1" <-> "NH2" Residue "i GLU 242": "OE1" <-> "OE2" Residue "i ARG 254": "NH1" <-> "NH2" Residue "i PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 262": "OD1" <-> "OD2" Residue "i ARG 265": "NH1" <-> "NH2" Residue "i GLU 273": "OE1" <-> "OE2" Residue "i ARG 284": "NH1" <-> "NH2" Residue "i GLU 305": "OE1" <-> "OE2" Residue "i ASP 325": "OD1" <-> "OD2" Residue "i ARG 339": "NH1" <-> "NH2" Residue "j TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 13": "OE1" <-> "OE2" Residue "j GLU 36": "OE1" <-> "OE2" Residue "j GLU 43": "OE1" <-> "OE2" Residue "j ASP 44": "OD1" <-> "OD2" Residue "j ARG 48": "NH1" <-> "NH2" Residue "j PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 143": "OE1" <-> "OE2" Residue "j ASP 164": "OD1" <-> "OD2" Residue "j ARG 187": "NH1" <-> "NH2" Residue "j GLU 211": "OE1" <-> "OE2" Residue "j ARG 220": "NH1" <-> "NH2" Residue "j GLU 242": "OE1" <-> "OE2" Residue "j ARG 254": "NH1" <-> "NH2" Residue "j PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 262": "OD1" <-> "OD2" Residue "j ARG 265": "NH1" <-> "NH2" Residue "j GLU 273": "OE1" <-> "OE2" Residue "j ARG 284": "NH1" <-> "NH2" Residue "j GLU 305": "OE1" <-> "OE2" Residue "j ASP 325": "OD1" <-> "OD2" Residue "j ARG 339": "NH1" <-> "NH2" Residue "k TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 13": "OE1" <-> "OE2" Residue "k GLU 36": "OE1" <-> "OE2" Residue "k GLU 43": "OE1" <-> "OE2" Residue "k ASP 44": "OD1" <-> "OD2" Residue "k ARG 48": "NH1" <-> "NH2" Residue "k PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 143": "OE1" <-> "OE2" Residue "k ASP 164": "OD1" <-> "OD2" Residue "k ARG 187": "NH1" <-> "NH2" Residue "k GLU 211": "OE1" <-> "OE2" Residue "k ARG 220": "NH1" <-> "NH2" Residue "k GLU 242": "OE1" <-> "OE2" Residue "k ARG 254": "NH1" <-> "NH2" Residue "k PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 262": "OD1" <-> "OD2" Residue "k ARG 265": "NH1" <-> "NH2" Residue "k GLU 273": "OE1" <-> "OE2" Residue "k ARG 284": "NH1" <-> "NH2" Residue "k GLU 305": "OE1" <-> "OE2" Residue "k ASP 325": "OD1" <-> "OD2" Residue "k ARG 339": "NH1" <-> "NH2" Residue "l TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 13": "OE1" <-> "OE2" Residue "l GLU 36": "OE1" <-> "OE2" Residue "l GLU 43": "OE1" <-> "OE2" Residue "l ASP 44": "OD1" <-> "OD2" Residue "l ARG 48": "NH1" <-> "NH2" Residue "l PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 143": "OE1" <-> "OE2" Residue "l ASP 164": "OD1" <-> "OD2" Residue "l ARG 187": "NH1" <-> "NH2" Residue "l GLU 211": "OE1" <-> "OE2" Residue "l ARG 220": "NH1" <-> "NH2" Residue "l GLU 242": "OE1" <-> "OE2" Residue "l ARG 254": "NH1" <-> "NH2" Residue "l PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 262": "OD1" <-> "OD2" Residue "l ARG 265": "NH1" <-> "NH2" Residue "l GLU 273": "OE1" <-> "OE2" Residue "l ARG 284": "NH1" <-> "NH2" Residue "l GLU 305": "OE1" <-> "OE2" Residue "l ASP 325": "OD1" <-> "OD2" Residue "l ARG 339": "NH1" <-> "NH2" Residue "m TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 13": "OE1" <-> "OE2" Residue "m GLU 36": "OE1" <-> "OE2" Residue "m GLU 43": "OE1" <-> "OE2" Residue "m ASP 44": "OD1" <-> "OD2" Residue "m ARG 48": "NH1" <-> "NH2" Residue "m PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 143": "OE1" <-> "OE2" Residue "m ASP 164": "OD1" <-> "OD2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m GLU 211": "OE1" <-> "OE2" Residue "m ARG 220": "NH1" <-> "NH2" Residue "m GLU 242": "OE1" <-> "OE2" Residue "m ARG 254": "NH1" <-> "NH2" Residue "m PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 262": "OD1" <-> "OD2" Residue "m ARG 265": "NH1" <-> "NH2" Residue "m GLU 273": "OE1" <-> "OE2" Residue "m ARG 284": "NH1" <-> "NH2" Residue "m GLU 305": "OE1" <-> "OE2" Residue "m ASP 325": "OD1" <-> "OD2" Residue "m ARG 339": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ASP 24": "OD1" <-> "OD2" Residue "n ARG 32": "NH1" <-> "NH2" Residue "n ARG 70": "NH1" <-> "NH2" Residue "n PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 84": "NH1" <-> "NH2" Residue "n GLU 89": "OE1" <-> "OE2" Residue "n ARG 120": "NH1" <-> "NH2" Residue "n ASP 125": "OD1" <-> "OD2" Residue "n ASP 127": "OD1" <-> "OD2" Residue "n GLU 139": "OE1" <-> "OE2" Residue "n ARG 146": "NH1" <-> "NH2" Residue "o ARG 12": "NH1" <-> "NH2" Residue "o ASP 24": "OD1" <-> "OD2" Residue "o ARG 32": "NH1" <-> "NH2" Residue "o ARG 70": "NH1" <-> "NH2" Residue "o PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 84": "NH1" <-> "NH2" Residue "o GLU 89": "OE1" <-> "OE2" Residue "o ARG 120": "NH1" <-> "NH2" Residue "o ASP 125": "OD1" <-> "OD2" Residue "o ASP 127": "OD1" <-> "OD2" Residue "o GLU 139": "OE1" <-> "OE2" Residue "o ARG 146": "NH1" <-> "NH2" Residue "p ARG 12": "NH1" <-> "NH2" Residue "p ASP 24": "OD1" <-> "OD2" Residue "p ARG 32": "NH1" <-> "NH2" Residue "p ARG 70": "NH1" <-> "NH2" Residue "p PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 84": "NH1" <-> "NH2" Residue "p GLU 89": "OE1" <-> "OE2" Residue "p ARG 120": "NH1" <-> "NH2" Residue "p ASP 125": "OD1" <-> "OD2" Residue "p ASP 127": "OD1" <-> "OD2" Residue "p GLU 139": "OE1" <-> "OE2" Residue "p ARG 146": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ASP 24": "OD1" <-> "OD2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 70": "NH1" <-> "NH2" Residue "q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 84": "NH1" <-> "NH2" Residue "q GLU 89": "OE1" <-> "OE2" Residue "q ARG 120": "NH1" <-> "NH2" Residue "q ASP 125": "OD1" <-> "OD2" Residue "q ASP 127": "OD1" <-> "OD2" Residue "q GLU 139": "OE1" <-> "OE2" Residue "q ARG 146": "NH1" <-> "NH2" Residue "r ARG 12": "NH1" <-> "NH2" Residue "r ASP 24": "OD1" <-> "OD2" Residue "r ARG 32": "NH1" <-> "NH2" Residue "r ARG 70": "NH1" <-> "NH2" Residue "r PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r GLU 89": "OE1" <-> "OE2" Residue "r ARG 120": "NH1" <-> "NH2" Residue "r ASP 125": "OD1" <-> "OD2" Residue "r ASP 127": "OD1" <-> "OD2" Residue "r GLU 139": "OE1" <-> "OE2" Residue "r ARG 146": "NH1" <-> "NH2" Residue "s ARG 12": "NH1" <-> "NH2" Residue "s ASP 24": "OD1" <-> "OD2" Residue "s ARG 32": "NH1" <-> "NH2" Residue "s ARG 70": "NH1" <-> "NH2" Residue "s PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s GLU 89": "OE1" <-> "OE2" Residue "s ARG 120": "NH1" <-> "NH2" Residue "s ASP 125": "OD1" <-> "OD2" Residue "s ASP 127": "OD1" <-> "OD2" Residue "s GLU 139": "OE1" <-> "OE2" Residue "s ARG 146": "NH1" <-> "NH2" Residue "1 ARG 18": "NH1" <-> "NH2" Residue "1 GLU 26": "OE1" <-> "OE2" Residue "1 ARG 46": "NH1" <-> "NH2" Residue "1 GLU 76": "OE1" <-> "OE2" Residue "1 GLU 90": "OE1" <-> "OE2" Residue "1 ASP 93": "OD1" <-> "OD2" Residue "1 GLU 105": "OE1" <-> "OE2" Residue "1 PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 18": "NH1" <-> "NH2" Residue "2 GLU 26": "OE1" <-> "OE2" Residue "2 ARG 46": "NH1" <-> "NH2" Residue "2 GLU 76": "OE1" <-> "OE2" Residue "2 GLU 90": "OE1" <-> "OE2" Residue "2 ASP 93": "OD1" <-> "OD2" Residue "2 GLU 105": "OE1" <-> "OE2" Residue "2 PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 18": "NH1" <-> "NH2" Residue "3 GLU 26": "OE1" <-> "OE2" Residue "3 ARG 46": "NH1" <-> "NH2" Residue "3 GLU 76": "OE1" <-> "OE2" Residue "3 GLU 90": "OE1" <-> "OE2" Residue "3 ASP 93": "OD1" <-> "OD2" Residue "3 GLU 105": "OE1" <-> "OE2" Residue "3 PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 18": "NH1" <-> "NH2" Residue "4 GLU 26": "OE1" <-> "OE2" Residue "4 ARG 46": "NH1" <-> "NH2" Residue "4 GLU 76": "OE1" <-> "OE2" Residue "4 GLU 90": "OE1" <-> "OE2" Residue "4 ASP 93": "OD1" <-> "OD2" Residue "4 GLU 105": "OE1" <-> "OE2" Residue "4 PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 18": "NH1" <-> "NH2" Residue "5 GLU 26": "OE1" <-> "OE2" Residue "5 ARG 46": "NH1" <-> "NH2" Residue "5 GLU 76": "OE1" <-> "OE2" Residue "5 GLU 90": "OE1" <-> "OE2" Residue "5 ASP 93": "OD1" <-> "OD2" Residue "5 GLU 105": "OE1" <-> "OE2" Residue "5 PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 116": "OD1" <-> "OD2" Residue "t ASP 119": "OD1" <-> "OD2" Residue "t GLU 143": "OE1" <-> "OE2" Residue "t ASP 162": "OD1" <-> "OD2" Residue "t ASP 172": "OD1" <-> "OD2" Residue "t ASP 175": "OD1" <-> "OD2" Residue "t GLU 177": "OE1" <-> "OE2" Residue "t TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 229": "OE1" <-> "OE2" Residue "t GLU 235": "OE1" <-> "OE2" Residue "t ASP 240": "OD1" <-> "OD2" Residue "t ARG 251": "NH1" <-> "NH2" Residue "t ARG 272": "NH1" <-> "NH2" Residue "t ASP 294": "OD1" <-> "OD2" Residue "t GLU 300": "OE1" <-> "OE2" Residue "t ARG 310": "NH1" <-> "NH2" Residue "t ASP 314": "OD1" <-> "OD2" Residue "t ARG 334": "NH1" <-> "NH2" Residue "t ARG 339": "NH1" <-> "NH2" Residue "t PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 347": "NH1" <-> "NH2" Residue "t ARG 350": "NH1" <-> "NH2" Residue "t GLU 359": "OE1" <-> "OE2" Residue "t GLU 392": "OE1" <-> "OE2" Residue "t GLU 393": "OE1" <-> "OE2" Residue "t TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 402": "OD1" <-> "OD2" Residue "t GLU 407": "OE1" <-> "OE2" Residue "t ASP 437": "OD1" <-> "OD2" Residue "u TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 116": "OD1" <-> "OD2" Residue "u ASP 119": "OD1" <-> "OD2" Residue "u GLU 143": "OE1" <-> "OE2" Residue "u ASP 162": "OD1" <-> "OD2" Residue "u ASP 172": "OD1" <-> "OD2" Residue "u ASP 175": "OD1" <-> "OD2" Residue "u GLU 177": "OE1" <-> "OE2" Residue "u TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 229": "OE1" <-> "OE2" Residue "u GLU 235": "OE1" <-> "OE2" Residue "u ASP 240": "OD1" <-> "OD2" Residue "u ARG 251": "NH1" <-> "NH2" Residue "u ARG 272": "NH1" <-> "NH2" Residue "u ASP 294": "OD1" <-> "OD2" Residue "u GLU 300": "OE1" <-> "OE2" Residue "u ARG 310": "NH1" <-> "NH2" Residue "u ASP 314": "OD1" <-> "OD2" Residue "u ARG 334": "NH1" <-> "NH2" Residue "u ARG 339": "NH1" <-> "NH2" Residue "u PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 347": "NH1" <-> "NH2" Residue "u ARG 350": "NH1" <-> "NH2" Residue "u GLU 359": "OE1" <-> "OE2" Residue "u GLU 392": "OE1" <-> "OE2" Residue "u GLU 393": "OE1" <-> "OE2" Residue "u TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 402": "OD1" <-> "OD2" Residue "u GLU 407": "OE1" <-> "OE2" Residue "u ASP 437": "OD1" <-> "OD2" Residue "v TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 116": "OD1" <-> "OD2" Residue "v ASP 119": "OD1" <-> "OD2" Residue "v GLU 143": "OE1" <-> "OE2" Residue "v ASP 162": "OD1" <-> "OD2" Residue "v ASP 172": "OD1" <-> "OD2" Residue "v ASP 175": "OD1" <-> "OD2" Residue "v GLU 177": "OE1" <-> "OE2" Residue "v TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 229": "OE1" <-> "OE2" Residue "v GLU 235": "OE1" <-> "OE2" Residue "v ASP 240": "OD1" <-> "OD2" Residue "v ARG 251": "NH1" <-> "NH2" Residue "v ARG 272": "NH1" <-> "NH2" Residue "v ASP 294": "OD1" <-> "OD2" Residue "v GLU 300": "OE1" <-> "OE2" Residue "v ARG 310": "NH1" <-> "NH2" Residue "v ASP 314": "OD1" <-> "OD2" Residue "v ARG 334": "NH1" <-> "NH2" Residue "v ARG 339": "NH1" <-> "NH2" Residue "v PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 347": "NH1" <-> "NH2" Residue "v ARG 350": "NH1" <-> "NH2" Residue "v GLU 359": "OE1" <-> "OE2" Residue "v GLU 392": "OE1" <-> "OE2" Residue "v GLU 393": "OE1" <-> "OE2" Residue "v TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 402": "OD1" <-> "OD2" Residue "v GLU 407": "OE1" <-> "OE2" Residue "v ASP 437": "OD1" <-> "OD2" Residue "w TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 116": "OD1" <-> "OD2" Residue "w ASP 119": "OD1" <-> "OD2" Residue "w GLU 143": "OE1" <-> "OE2" Residue "w ASP 162": "OD1" <-> "OD2" Residue "w ASP 172": "OD1" <-> "OD2" Residue "w ASP 175": "OD1" <-> "OD2" Residue "w GLU 177": "OE1" <-> "OE2" Residue "w TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 229": "OE1" <-> "OE2" Residue "w GLU 235": "OE1" <-> "OE2" Residue "w ASP 240": "OD1" <-> "OD2" Residue "w ARG 251": "NH1" <-> "NH2" Residue "w ARG 272": "NH1" <-> "NH2" Residue "w ASP 294": "OD1" <-> "OD2" Residue "w GLU 300": "OE1" <-> "OE2" Residue "w ARG 310": "NH1" <-> "NH2" Residue "w ASP 314": "OD1" <-> "OD2" Residue "w ARG 334": "NH1" <-> "NH2" Residue "w ARG 339": "NH1" <-> "NH2" Residue "w PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 347": "NH1" <-> "NH2" Residue "w ARG 350": "NH1" <-> "NH2" Residue "w GLU 359": "OE1" <-> "OE2" Residue "w GLU 392": "OE1" <-> "OE2" Residue "w GLU 393": "OE1" <-> "OE2" Residue "w TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 402": "OD1" <-> "OD2" Residue "w GLU 407": "OE1" <-> "OE2" Residue "w ASP 437": "OD1" <-> "OD2" Residue "x TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 116": "OD1" <-> "OD2" Residue "x ASP 119": "OD1" <-> "OD2" Residue "x GLU 143": "OE1" <-> "OE2" Residue "x ASP 162": "OD1" <-> "OD2" Residue "x ASP 172": "OD1" <-> "OD2" Residue "x ASP 175": "OD1" <-> "OD2" Residue "x GLU 177": "OE1" <-> "OE2" Residue "x TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 229": "OE1" <-> "OE2" Residue "x GLU 235": "OE1" <-> "OE2" Residue "x ASP 240": "OD1" <-> "OD2" Residue "x ARG 251": "NH1" <-> "NH2" Residue "x ARG 272": "NH1" <-> "NH2" Residue "x ASP 294": "OD1" <-> "OD2" Residue "x GLU 300": "OE1" <-> "OE2" Residue "x ARG 310": "NH1" <-> "NH2" Residue "x ASP 314": "OD1" <-> "OD2" Residue "x ARG 334": "NH1" <-> "NH2" Residue "x ARG 339": "NH1" <-> "NH2" Residue "x PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 347": "NH1" <-> "NH2" Residue "x ARG 350": "NH1" <-> "NH2" Residue "x GLU 359": "OE1" <-> "OE2" Residue "x GLU 392": "OE1" <-> "OE2" Residue "x GLU 393": "OE1" <-> "OE2" Residue "x TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 402": "OD1" <-> "OD2" Residue "x GLU 407": "OE1" <-> "OE2" Residue "x ASP 437": "OD1" <-> "OD2" Residue "y TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 116": "OD1" <-> "OD2" Residue "y ASP 119": "OD1" <-> "OD2" Residue "y GLU 143": "OE1" <-> "OE2" Residue "y ASP 162": "OD1" <-> "OD2" Residue "y ASP 172": "OD1" <-> "OD2" Residue "y ASP 175": "OD1" <-> "OD2" Residue "y GLU 177": "OE1" <-> "OE2" Residue "y TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 229": "OE1" <-> "OE2" Residue "y GLU 235": "OE1" <-> "OE2" Residue "y ASP 240": "OD1" <-> "OD2" Residue "y ARG 251": "NH1" <-> "NH2" Residue "y ARG 272": "NH1" <-> "NH2" Residue "y ASP 294": "OD1" <-> "OD2" Residue "y GLU 300": "OE1" <-> "OE2" Residue "y ARG 310": "NH1" <-> "NH2" Residue "y ASP 314": "OD1" <-> "OD2" Residue "y ARG 334": "NH1" <-> "NH2" Residue "y ARG 339": "NH1" <-> "NH2" Residue "y PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 347": "NH1" <-> "NH2" Residue "y ARG 350": "NH1" <-> "NH2" Residue "y GLU 359": "OE1" <-> "OE2" Residue "y GLU 392": "OE1" <-> "OE2" Residue "y GLU 393": "OE1" <-> "OE2" Residue "y TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 402": "OD1" <-> "OD2" Residue "y GLU 407": "OE1" <-> "OE2" Residue "y ASP 437": "OD1" <-> "OD2" Residue "z ARG 18": "NH1" <-> "NH2" Residue "z GLU 26": "OE1" <-> "OE2" Residue "z ARG 46": "NH1" <-> "NH2" Residue "z GLU 76": "OE1" <-> "OE2" Residue "z GLU 90": "OE1" <-> "OE2" Residue "z ASP 93": "OD1" <-> "OD2" Residue "z GLU 105": "OE1" <-> "OE2" Residue "z PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.39s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 149886 Number of models: 1 Model: "" Number of chains: 54 Chain: "D" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "E" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "F" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "G" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "H" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "I" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "J" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 4858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4858 Classifications: {'peptide': 602} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 38, 'TRANS': 563} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "Q" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "R" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "S" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "T" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "U" Number of atoms: 6064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 780, 6064 Classifications: {'peptide': 780} Incomplete info: {'truncation_to_alanine': 71} Link IDs: {'PTRANS': 47, 'TRANS': 732} Chain breaks: 4 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 281 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 28 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 1, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 85 Chain: "V" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "W" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "X" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "Y" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "Z" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "a" Number of atoms: 3100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3100 Classifications: {'peptide': 393} Link IDs: {'PTRANS': 16, 'TRANS': 376} Chain breaks: 2 Chain: "b" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "c" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "d" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "e" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "f" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "g" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1736 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 7, 'TRANS': 215} Chain: "h" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "i" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "j" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "k" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "l" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "m" Number of atoms: 2746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 352, 2746 Classifications: {'peptide': 352} Link IDs: {'PTRANS': 15, 'TRANS': 336} Chain: "n" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "o" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "p" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "q" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "r" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "s" Number of atoms: 1195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1195 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 6, 'TRANS': 141} Chain: "1" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Chain: "2" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Chain: "3" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Chain: "4" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Chain: "5" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Chain: "t" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "u" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "v" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "w" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "x" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "y" Number of atoms: 3107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 3107 Classifications: {'peptide': 401} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 17, 'TRANS': 383} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "z" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1153 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 7, 'TRANS': 140} Time building chain proxies: 57.04, per 1000 atoms: 0.38 Number of scatterers: 149886 At special positions: 0 Unit cell: (288.097, 258.951, 283.613, 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 486 16.00 O 28644 8.00 N 25362 7.00 C 95394 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: 45.75 Conformation dependent library (CDL) restraints added in 19.3 seconds 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35880 Finding SS restraints... Secondary structure from input PDB file: 612 helices and 232 sheets defined 31.8% alpha, 18.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.31 Creating SS restraints... Processing helix chain 'D' and resid 6 through 11 Processing helix chain 'D' and resid 30 through 45 removed outlier: 3.868A pdb=" N VAL D 35 " --> pdb=" O GLY D 31 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG D 36 " --> pdb=" O ALA D 32 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU D 42 " --> pdb=" O SER D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 69 through 88 removed outlier: 3.635A pdb=" N SER D 78 " --> pdb=" O ALA D 74 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL D 84 " --> pdb=" O ILE D 80 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG D 86 " --> pdb=" O ASP D 82 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 11 Processing helix chain 'E' and resid 30 through 45 removed outlier: 3.868A pdb=" N VAL E 35 " --> pdb=" O GLY E 31 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG E 36 " --> pdb=" O ALA E 32 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU E 42 " --> pdb=" O SER E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 69 through 88 removed outlier: 3.635A pdb=" N SER E 78 " --> pdb=" O ALA E 74 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL E 84 " --> pdb=" O ILE E 80 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG E 86 " --> pdb=" O ASP E 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 6 through 11 Processing helix chain 'F' and resid 30 through 45 removed outlier: 3.867A pdb=" N VAL F 35 " --> pdb=" O GLY F 31 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG F 36 " --> pdb=" O ALA F 32 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 69 through 88 removed outlier: 3.635A pdb=" N SER F 78 " --> pdb=" O ALA F 74 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N VAL F 84 " --> pdb=" O ILE F 80 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG F 86 " --> pdb=" O ASP F 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 6 through 11 Processing helix chain 'G' and resid 30 through 45 removed outlier: 3.867A pdb=" N VAL G 35 " --> pdb=" O GLY G 31 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG G 36 " --> pdb=" O ALA G 32 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU G 42 " --> pdb=" O SER G 38 " (cutoff:3.500A) Processing helix chain 'G' and resid 69 through 88 removed outlier: 3.634A pdb=" N SER G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL G 84 " --> pdb=" O ILE G 80 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG G 86 " --> pdb=" O ASP G 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 6 through 11 Processing helix chain 'H' and resid 30 through 45 removed outlier: 3.868A pdb=" N VAL H 35 " --> pdb=" O GLY H 31 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG H 36 " --> pdb=" O ALA H 32 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 88 removed outlier: 3.635A pdb=" N SER H 78 " --> pdb=" O ALA H 74 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL H 84 " --> pdb=" O ILE H 80 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 11 Processing helix chain 'I' and resid 30 through 45 removed outlier: 3.868A pdb=" N VAL I 35 " --> pdb=" O GLY I 31 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG I 36 " --> pdb=" O ALA I 32 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU I 42 " --> pdb=" O SER I 38 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 88 removed outlier: 3.635A pdb=" N SER I 78 " --> pdb=" O ALA I 74 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N VAL I 84 " --> pdb=" O ILE I 80 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 6 through 12 removed outlier: 3.574A pdb=" N ASN J 12 " --> pdb=" O ASN J 8 " (cutoff:3.500A) Processing helix chain 'J' and resid 25 through 38 removed outlier: 3.662A pdb=" N LYS J 31 " --> pdb=" O LEU J 27 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR J 32 " --> pdb=" O GLN J 28 " (cutoff:3.500A) Processing helix chain 'J' and resid 49 through 54 removed outlier: 3.507A pdb=" N PHE J 54 " --> pdb=" O ASN J 50 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 68 Processing helix chain 'J' and resid 78 through 91 Processing helix chain 'J' and resid 91 through 100 removed outlier: 3.704A pdb=" N ILE J 95 " --> pdb=" O LEU J 91 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL J 100 " --> pdb=" O SER J 96 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 112 removed outlier: 3.507A pdb=" N ALA J 104 " --> pdb=" O VAL J 100 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU J 107 " --> pdb=" O ALA J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 470 through 476 removed outlier: 4.273A pdb=" N PHE J 474 " --> pdb=" O SER J 470 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU J 475 " --> pdb=" O ASP J 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR J 476 " --> pdb=" O SER J 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 470 through 476' Processing helix chain 'J' and resid 510 through 522 removed outlier: 3.581A pdb=" N PHE J 515 " --> pdb=" O TYR J 511 " (cutoff:3.500A) Processing helix chain 'J' and resid 530 through 542 removed outlier: 3.601A pdb=" N LEU J 538 " --> pdb=" O MET J 534 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS J 539 " --> pdb=" O VAL J 535 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ARG J 541 " --> pdb=" O LEU J 537 " (cutoff:3.500A) Processing helix chain 'J' and resid 554 through 559 removed outlier: 3.858A pdb=" N VAL J 559 " --> pdb=" O GLU J 555 " (cutoff:3.500A) Processing helix chain 'J' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA J 595 " --> pdb=" O LEU J 591 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN J 600 " --> pdb=" O ASP J 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS J 601 " --> pdb=" O TRP J 597 " (cutoff:3.500A) Processing helix chain 'J' and resid 631 through 648 removed outlier: 3.761A pdb=" N GLN J 642 " --> pdb=" O GLN J 638 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR J 647 " --> pdb=" O LEU J 643 " (cutoff:3.500A) Processing helix chain 'J' and resid 665 through 675 removed outlier: 3.515A pdb=" N GLN J 674 " --> pdb=" O LEU J 670 " (cutoff:3.500A) Processing helix chain 'K' and resid 6 through 12 removed outlier: 3.574A pdb=" N ASN K 12 " --> pdb=" O ASN K 8 " (cutoff:3.500A) Processing helix chain 'K' and resid 25 through 38 removed outlier: 3.663A pdb=" N LYS K 31 " --> pdb=" O LEU K 27 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR K 32 " --> pdb=" O GLN K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 54 removed outlier: 3.507A pdb=" N PHE K 54 " --> pdb=" O ASN K 50 " (cutoff:3.500A) Processing helix chain 'K' and resid 59 through 68 Processing helix chain 'K' and resid 78 through 91 Processing helix chain 'K' and resid 91 through 100 removed outlier: 3.703A pdb=" N ILE K 95 " --> pdb=" O LEU K 91 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL K 100 " --> pdb=" O SER K 96 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 112 removed outlier: 3.508A pdb=" N ALA K 104 " --> pdb=" O VAL K 100 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU K 107 " --> pdb=" O ALA K 103 " (cutoff:3.500A) Processing helix chain 'K' and resid 470 through 476 removed outlier: 4.273A pdb=" N PHE K 474 " --> pdb=" O SER K 470 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU K 475 " --> pdb=" O ASP K 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR K 476 " --> pdb=" O SER K 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 470 through 476' Processing helix chain 'K' and resid 510 through 522 removed outlier: 3.583A pdb=" N PHE K 515 " --> pdb=" O TYR K 511 " (cutoff:3.500A) Processing helix chain 'K' and resid 530 through 542 removed outlier: 3.601A pdb=" N LEU K 538 " --> pdb=" O MET K 534 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS K 539 " --> pdb=" O VAL K 535 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ARG K 541 " --> pdb=" O LEU K 537 " (cutoff:3.500A) Processing helix chain 'K' and resid 554 through 559 removed outlier: 3.858A pdb=" N VAL K 559 " --> pdb=" O GLU K 555 " (cutoff:3.500A) Processing helix chain 'K' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA K 595 " --> pdb=" O LEU K 591 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN K 600 " --> pdb=" O ASP K 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS K 601 " --> pdb=" O TRP K 597 " (cutoff:3.500A) Processing helix chain 'K' and resid 631 through 648 removed outlier: 3.760A pdb=" N GLN K 642 " --> pdb=" O GLN K 638 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR K 647 " --> pdb=" O LEU K 643 " (cutoff:3.500A) Processing helix chain 'K' and resid 665 through 675 removed outlier: 3.516A pdb=" N GLN K 674 " --> pdb=" O LEU K 670 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 12 removed outlier: 3.573A pdb=" N ASN L 12 " --> pdb=" O ASN L 8 " (cutoff:3.500A) Processing helix chain 'L' and resid 25 through 38 removed outlier: 3.661A pdb=" N LYS L 31 " --> pdb=" O LEU L 27 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR L 32 " --> pdb=" O GLN L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 49 through 54 removed outlier: 3.506A pdb=" N PHE L 54 " --> pdb=" O ASN L 50 " (cutoff:3.500A) Processing helix chain 'L' and resid 59 through 68 Processing helix chain 'L' and resid 78 through 91 Processing helix chain 'L' and resid 91 through 100 removed outlier: 3.704A pdb=" N ILE L 95 " --> pdb=" O LEU L 91 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL L 100 " --> pdb=" O SER L 96 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 112 removed outlier: 3.508A pdb=" N ALA L 104 " --> pdb=" O VAL L 100 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU L 107 " --> pdb=" O ALA L 103 " (cutoff:3.500A) Processing helix chain 'L' and resid 470 through 476 removed outlier: 4.273A pdb=" N PHE L 474 " --> pdb=" O SER L 470 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU L 475 " --> pdb=" O ASP L 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR L 476 " --> pdb=" O SER L 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 470 through 476' Processing helix chain 'L' and resid 510 through 522 removed outlier: 3.581A pdb=" N PHE L 515 " --> pdb=" O TYR L 511 " (cutoff:3.500A) Processing helix chain 'L' and resid 530 through 542 removed outlier: 3.601A pdb=" N LEU L 538 " --> pdb=" O MET L 534 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS L 539 " --> pdb=" O VAL L 535 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ARG L 541 " --> pdb=" O LEU L 537 " (cutoff:3.500A) Processing helix chain 'L' and resid 554 through 559 removed outlier: 3.858A pdb=" N VAL L 559 " --> pdb=" O GLU L 555 " (cutoff:3.500A) Processing helix chain 'L' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA L 595 " --> pdb=" O LEU L 591 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLN L 600 " --> pdb=" O ASP L 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS L 601 " --> pdb=" O TRP L 597 " (cutoff:3.500A) Processing helix chain 'L' and resid 631 through 648 removed outlier: 3.761A pdb=" N GLN L 642 " --> pdb=" O GLN L 638 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR L 647 " --> pdb=" O LEU L 643 " (cutoff:3.500A) Processing helix chain 'L' and resid 665 through 675 removed outlier: 3.516A pdb=" N GLN L 674 " --> pdb=" O LEU L 670 " (cutoff:3.500A) Processing helix chain 'M' and resid 6 through 12 removed outlier: 3.574A pdb=" N ASN M 12 " --> pdb=" O ASN M 8 " (cutoff:3.500A) Processing helix chain 'M' and resid 25 through 38 removed outlier: 3.662A pdb=" N LYS M 31 " --> pdb=" O LEU M 27 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N TYR M 32 " --> pdb=" O GLN M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 54 removed outlier: 3.505A pdb=" N PHE M 54 " --> pdb=" O ASN M 50 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 68 Processing helix chain 'M' and resid 78 through 91 Processing helix chain 'M' and resid 91 through 100 removed outlier: 3.704A pdb=" N ILE M 95 " --> pdb=" O LEU M 91 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL M 100 " --> pdb=" O SER M 96 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 112 removed outlier: 3.508A pdb=" N ALA M 104 " --> pdb=" O VAL M 100 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU M 107 " --> pdb=" O ALA M 103 " (cutoff:3.500A) Processing helix chain 'M' and resid 470 through 476 removed outlier: 4.273A pdb=" N PHE M 474 " --> pdb=" O SER M 470 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU M 475 " --> pdb=" O ASP M 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR M 476 " --> pdb=" O SER M 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 470 through 476' Processing helix chain 'M' and resid 510 through 522 removed outlier: 3.582A pdb=" N PHE M 515 " --> pdb=" O TYR M 511 " (cutoff:3.500A) Processing helix chain 'M' and resid 530 through 542 removed outlier: 3.600A pdb=" N LEU M 538 " --> pdb=" O MET M 534 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS M 539 " --> pdb=" O VAL M 535 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ARG M 541 " --> pdb=" O LEU M 537 " (cutoff:3.500A) Processing helix chain 'M' and resid 554 through 559 removed outlier: 3.858A pdb=" N VAL M 559 " --> pdb=" O GLU M 555 " (cutoff:3.500A) Processing helix chain 'M' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA M 595 " --> pdb=" O LEU M 591 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLN M 600 " --> pdb=" O ASP M 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS M 601 " --> pdb=" O TRP M 597 " (cutoff:3.500A) Processing helix chain 'M' and resid 631 through 648 removed outlier: 3.760A pdb=" N GLN M 642 " --> pdb=" O GLN M 638 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR M 647 " --> pdb=" O LEU M 643 " (cutoff:3.500A) Processing helix chain 'M' and resid 665 through 675 removed outlier: 3.516A pdb=" N GLN M 674 " --> pdb=" O LEU M 670 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 12 removed outlier: 3.573A pdb=" N ASN N 12 " --> pdb=" O ASN N 8 " (cutoff:3.500A) Processing helix chain 'N' and resid 25 through 38 removed outlier: 3.662A pdb=" N LYS N 31 " --> pdb=" O LEU N 27 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR N 32 " --> pdb=" O GLN N 28 " (cutoff:3.500A) Processing helix chain 'N' and resid 49 through 54 removed outlier: 3.507A pdb=" N PHE N 54 " --> pdb=" O ASN N 50 " (cutoff:3.500A) Processing helix chain 'N' and resid 59 through 68 Processing helix chain 'N' and resid 78 through 91 Processing helix chain 'N' and resid 91 through 100 removed outlier: 3.704A pdb=" N ILE N 95 " --> pdb=" O LEU N 91 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL N 100 " --> pdb=" O SER N 96 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 112 removed outlier: 3.508A pdb=" N ALA N 104 " --> pdb=" O VAL N 100 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU N 107 " --> pdb=" O ALA N 103 " (cutoff:3.500A) Processing helix chain 'N' and resid 470 through 476 removed outlier: 4.273A pdb=" N PHE N 474 " --> pdb=" O SER N 470 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU N 475 " --> pdb=" O ASP N 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR N 476 " --> pdb=" O SER N 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 470 through 476' Processing helix chain 'N' and resid 510 through 522 removed outlier: 3.582A pdb=" N PHE N 515 " --> pdb=" O TYR N 511 " (cutoff:3.500A) Processing helix chain 'N' and resid 530 through 542 removed outlier: 3.601A pdb=" N LEU N 538 " --> pdb=" O MET N 534 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS N 539 " --> pdb=" O VAL N 535 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ARG N 541 " --> pdb=" O LEU N 537 " (cutoff:3.500A) Processing helix chain 'N' and resid 554 through 559 removed outlier: 3.859A pdb=" N VAL N 559 " --> pdb=" O GLU N 555 " (cutoff:3.500A) Processing helix chain 'N' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA N 595 " --> pdb=" O LEU N 591 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN N 600 " --> pdb=" O ASP N 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS N 601 " --> pdb=" O TRP N 597 " (cutoff:3.500A) Processing helix chain 'N' and resid 631 through 648 removed outlier: 3.760A pdb=" N GLN N 642 " --> pdb=" O GLN N 638 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR N 647 " --> pdb=" O LEU N 643 " (cutoff:3.500A) Processing helix chain 'N' and resid 665 through 675 removed outlier: 3.516A pdb=" N GLN N 674 " --> pdb=" O LEU N 670 " (cutoff:3.500A) Processing helix chain 'O' and resid 6 through 12 removed outlier: 3.574A pdb=" N ASN O 12 " --> pdb=" O ASN O 8 " (cutoff:3.500A) Processing helix chain 'O' and resid 25 through 38 removed outlier: 3.662A pdb=" N LYS O 31 " --> pdb=" O LEU O 27 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR O 32 " --> pdb=" O GLN O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 49 through 54 removed outlier: 3.506A pdb=" N PHE O 54 " --> pdb=" O ASN O 50 " (cutoff:3.500A) Processing helix chain 'O' and resid 59 through 68 Processing helix chain 'O' and resid 78 through 91 Processing helix chain 'O' and resid 91 through 100 removed outlier: 3.703A pdb=" N ILE O 95 " --> pdb=" O LEU O 91 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL O 100 " --> pdb=" O SER O 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 112 removed outlier: 3.509A pdb=" N ALA O 104 " --> pdb=" O VAL O 100 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU O 107 " --> pdb=" O ALA O 103 " (cutoff:3.500A) Processing helix chain 'O' and resid 470 through 476 removed outlier: 4.272A pdb=" N PHE O 474 " --> pdb=" O SER O 470 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU O 475 " --> pdb=" O ASP O 471 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR O 476 " --> pdb=" O SER O 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 470 through 476' Processing helix chain 'O' and resid 510 through 522 removed outlier: 3.582A pdb=" N PHE O 515 " --> pdb=" O TYR O 511 " (cutoff:3.500A) Processing helix chain 'O' and resid 530 through 542 removed outlier: 3.601A pdb=" N LEU O 538 " --> pdb=" O MET O 534 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS O 539 " --> pdb=" O VAL O 535 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ARG O 541 " --> pdb=" O LEU O 537 " (cutoff:3.500A) Processing helix chain 'O' and resid 554 through 559 removed outlier: 3.859A pdb=" N VAL O 559 " --> pdb=" O GLU O 555 " (cutoff:3.500A) Processing helix chain 'O' and resid 587 through 602 removed outlier: 3.843A pdb=" N ALA O 595 " --> pdb=" O LEU O 591 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLN O 600 " --> pdb=" O ASP O 596 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS O 601 " --> pdb=" O TRP O 597 " (cutoff:3.500A) Processing helix chain 'O' and resid 631 through 648 removed outlier: 3.760A pdb=" N GLN O 642 " --> pdb=" O GLN O 638 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR O 647 " --> pdb=" O LEU O 643 " (cutoff:3.500A) Processing helix chain 'O' and resid 665 through 675 removed outlier: 3.516A pdb=" N GLN O 674 " --> pdb=" O LEU O 670 " (cutoff:3.500A) Processing helix chain 'P' and resid 7 through 12 removed outlier: 3.592A pdb=" N VAL P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 16 through 32 removed outlier: 3.708A pdb=" N GLU P 22 " --> pdb=" O ASP P 18 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN P 26 " --> pdb=" O GLU P 22 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL P 27 " --> pdb=" O GLN P 23 " (cutoff:3.500A) Processing helix chain 'P' and resid 43 through 62 removed outlier: 3.543A pdb=" N THR P 47 " --> pdb=" O ASP P 43 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG P 62 " --> pdb=" O ASP P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 63 through 65 No H-bonds generated for 'chain 'P' and resid 63 through 65' Processing helix chain 'P' and resid 66 through 71 Processing helix chain 'P' and resid 85 through 88 Processing helix chain 'P' and resid 89 through 94 Processing helix chain 'P' and resid 100 through 109 Processing helix chain 'P' and resid 110 through 111 No H-bonds generated for 'chain 'P' and resid 110 through 111' Processing helix chain 'P' and resid 112 through 116 Processing helix chain 'P' and resid 119 through 123 removed outlier: 3.974A pdb=" N GLN P 122 " --> pdb=" O GLY P 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP P 123 " --> pdb=" O THR P 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 119 through 123' Processing helix chain 'P' and resid 184 through 199 removed outlier: 3.846A pdb=" N ALA P 188 " --> pdb=" O ASN P 184 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG P 190 " --> pdb=" O ALA P 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN P 191 " --> pdb=" O ALA P 187 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR P 197 " --> pdb=" O THR P 193 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS P 198 " --> pdb=" O GLU P 194 " (cutoff:3.500A) Processing helix chain 'P' and resid 233 through 250 removed outlier: 3.693A pdb=" N ALA P 245 " --> pdb=" O VAL P 241 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR P 248 " --> pdb=" O THR P 244 " (cutoff:3.500A) Processing helix chain 'P' and resid 257 through 264 removed outlier: 3.580A pdb=" N LEU P 261 " --> pdb=" O ARG P 257 " (cutoff:3.500A) Processing helix chain 'P' and resid 267 through 272 removed outlier: 3.600A pdb=" N ILE P 271 " --> pdb=" O SER P 267 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N PHE P 272 " --> pdb=" O ASN P 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 267 through 272' Processing helix chain 'P' and resid 301 through 308 removed outlier: 4.013A pdb=" N SER P 305 " --> pdb=" O ARG P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 352 through 357 Processing helix chain 'P' and resid 379 through 385 removed outlier: 3.936A pdb=" N GLN P 383 " --> pdb=" O LYS P 379 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA P 384 " --> pdb=" O GLU P 380 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N SER P 385 " --> pdb=" O GLN P 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 379 through 385' Processing helix chain 'P' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR P 416 " --> pdb=" O PRO P 412 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU P 417 " --> pdb=" O VAL P 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 412 through 417' Processing helix chain 'P' and resid 418 through 422 Processing helix chain 'P' and resid 432 through 440 removed outlier: 3.688A pdb=" N LEU P 436 " --> pdb=" O HIS P 432 " (cutoff:3.500A) Processing helix chain 'P' and resid 441 through 456 removed outlier: 3.920A pdb=" N LEU P 447 " --> pdb=" O PHE P 443 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY P 450 " --> pdb=" O LEU P 446 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE P 454 " --> pdb=" O GLY P 450 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA P 455 " --> pdb=" O CYS P 451 " (cutoff:3.500A) Processing helix chain 'P' and resid 456 through 461 Processing helix chain 'P' and resid 481 through 487 removed outlier: 3.608A pdb=" N ASP P 485 " --> pdb=" O SER P 481 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA P 486 " --> pdb=" O VAL P 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS P 487 " --> pdb=" O ASN P 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 481 through 487' Processing helix chain 'P' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP P 496 " --> pdb=" O PRO P 492 " (cutoff:3.500A) Processing helix chain 'P' and resid 500 through 505 Processing helix chain 'P' and resid 506 through 516 Processing helix chain 'P' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY P 520 " --> pdb=" O GLY P 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 517 through 520' Processing helix chain 'P' and resid 531 through 545 removed outlier: 3.535A pdb=" N ARG P 536 " --> pdb=" O LEU P 532 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA P 537 " --> pdb=" O ASP P 533 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL P 538 " --> pdb=" O ASP P 534 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU P 543 " --> pdb=" O GLN P 539 " (cutoff:3.500A) Processing helix chain 'P' and resid 545 through 552 Processing helix chain 'P' and resid 564 through 573 removed outlier: 3.676A pdb=" N ARG P 571 " --> pdb=" O ARG P 567 " (cutoff:3.500A) Processing helix chain 'P' and resid 596 through 599 removed outlier: 3.577A pdb=" N LEU P 599 " --> pdb=" O ARG P 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 596 through 599' Processing helix chain 'P' and resid 810 through 814 removed outlier: 3.814A pdb=" N LYS P 813 " --> pdb=" O SER P 810 " (cutoff:3.500A) Processing helix chain 'P' and resid 839 through 855 removed outlier: 3.666A pdb=" N TRP P 846 " --> pdb=" O LYS P 842 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU P 849 " --> pdb=" O GLU P 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR P 850 " --> pdb=" O TRP P 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE P 851 " --> pdb=" O VAL P 847 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N THR P 853 " --> pdb=" O GLU P 849 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU P 854 " --> pdb=" O THR P 850 " (cutoff:3.500A) Processing helix chain 'P' and resid 867 through 885 removed outlier: 3.533A pdb=" N THR P 877 " --> pdb=" O ASN P 873 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLN P 879 " --> pdb=" O ALA P 875 " (cutoff:3.500A) Processing helix chain 'P' and resid 889 through 899 removed outlier: 3.519A pdb=" N ILE P 895 " --> pdb=" O ALA P 891 " (cutoff:3.500A) Processing helix chain 'P' and resid 905 through 909 removed outlier: 3.825A pdb=" N LYS P 909 " --> pdb=" O SER P 906 " (cutoff:3.500A) Processing helix chain 'Q' and resid 7 through 12 removed outlier: 3.593A pdb=" N VAL Q 11 " --> pdb=" O LEU Q 7 " (cutoff:3.500A) Processing helix chain 'Q' and resid 16 through 32 removed outlier: 3.707A pdb=" N GLU Q 22 " --> pdb=" O ASP Q 18 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLN Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL Q 27 " --> pdb=" O GLN Q 23 " (cutoff:3.500A) Processing helix chain 'Q' and resid 43 through 62 removed outlier: 3.543A pdb=" N THR Q 47 " --> pdb=" O ASP Q 43 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG Q 62 " --> pdb=" O ASP Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 63 through 65 No H-bonds generated for 'chain 'Q' and resid 63 through 65' Processing helix chain 'Q' and resid 66 through 71 Processing helix chain 'Q' and resid 85 through 88 Processing helix chain 'Q' and resid 89 through 94 Processing helix chain 'Q' and resid 100 through 109 Processing helix chain 'Q' and resid 110 through 111 No H-bonds generated for 'chain 'Q' and resid 110 through 111' Processing helix chain 'Q' and resid 112 through 116 Processing helix chain 'Q' and resid 119 through 123 removed outlier: 3.975A pdb=" N GLN Q 122 " --> pdb=" O GLY Q 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP Q 123 " --> pdb=" O THR Q 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 119 through 123' Processing helix chain 'Q' and resid 184 through 199 removed outlier: 3.845A pdb=" N ALA Q 188 " --> pdb=" O ASN Q 184 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG Q 190 " --> pdb=" O ALA Q 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN Q 191 " --> pdb=" O ALA Q 187 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N THR Q 197 " --> pdb=" O THR Q 193 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS Q 198 " --> pdb=" O GLU Q 194 " (cutoff:3.500A) Processing helix chain 'Q' and resid 233 through 250 removed outlier: 3.691A pdb=" N ALA Q 245 " --> pdb=" O VAL Q 241 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N TYR Q 248 " --> pdb=" O THR Q 244 " (cutoff:3.500A) Processing helix chain 'Q' and resid 257 through 264 removed outlier: 3.580A pdb=" N LEU Q 261 " --> pdb=" O ARG Q 257 " (cutoff:3.500A) Processing helix chain 'Q' and resid 267 through 272 removed outlier: 3.600A pdb=" N ILE Q 271 " --> pdb=" O SER Q 267 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N PHE Q 272 " --> pdb=" O ASN Q 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 267 through 272' Processing helix chain 'Q' and resid 301 through 308 removed outlier: 4.013A pdb=" N SER Q 305 " --> pdb=" O ARG Q 301 " (cutoff:3.500A) Processing helix chain 'Q' and resid 352 through 357 Processing helix chain 'Q' and resid 379 through 385 removed outlier: 3.936A pdb=" N GLN Q 383 " --> pdb=" O LYS Q 379 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA Q 384 " --> pdb=" O GLU Q 380 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER Q 385 " --> pdb=" O GLN Q 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 379 through 385' Processing helix chain 'Q' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR Q 416 " --> pdb=" O PRO Q 412 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU Q 417 " --> pdb=" O VAL Q 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 412 through 417' Processing helix chain 'Q' and resid 418 through 422 Processing helix chain 'Q' and resid 432 through 440 removed outlier: 3.688A pdb=" N LEU Q 436 " --> pdb=" O HIS Q 432 " (cutoff:3.500A) Processing helix chain 'Q' and resid 441 through 456 removed outlier: 3.921A pdb=" N LEU Q 447 " --> pdb=" O PHE Q 443 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY Q 450 " --> pdb=" O LEU Q 446 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE Q 454 " --> pdb=" O GLY Q 450 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA Q 455 " --> pdb=" O CYS Q 451 " (cutoff:3.500A) Processing helix chain 'Q' and resid 456 through 461 Processing helix chain 'Q' and resid 481 through 487 removed outlier: 3.607A pdb=" N ASP Q 485 " --> pdb=" O SER Q 481 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA Q 486 " --> pdb=" O VAL Q 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS Q 487 " --> pdb=" O ASN Q 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 481 through 487' Processing helix chain 'Q' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP Q 496 " --> pdb=" O PRO Q 492 " (cutoff:3.500A) Processing helix chain 'Q' and resid 500 through 505 Processing helix chain 'Q' and resid 506 through 516 Processing helix chain 'Q' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY Q 520 " --> pdb=" O GLY Q 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 517 through 520' Processing helix chain 'Q' and resid 531 through 545 removed outlier: 3.536A pdb=" N ARG Q 536 " --> pdb=" O LEU Q 532 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA Q 537 " --> pdb=" O ASP Q 533 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL Q 538 " --> pdb=" O ASP Q 534 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU Q 543 " --> pdb=" O GLN Q 539 " (cutoff:3.500A) Processing helix chain 'Q' and resid 545 through 552 Processing helix chain 'Q' and resid 564 through 573 removed outlier: 3.676A pdb=" N ARG Q 571 " --> pdb=" O ARG Q 567 " (cutoff:3.500A) Processing helix chain 'Q' and resid 596 through 599 removed outlier: 3.577A pdb=" N LEU Q 599 " --> pdb=" O ARG Q 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 596 through 599' Processing helix chain 'Q' and resid 810 through 814 removed outlier: 3.814A pdb=" N LYS Q 813 " --> pdb=" O SER Q 810 " (cutoff:3.500A) Processing helix chain 'Q' and resid 839 through 855 removed outlier: 3.666A pdb=" N TRP Q 846 " --> pdb=" O LYS Q 842 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU Q 849 " --> pdb=" O GLU Q 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR Q 850 " --> pdb=" O TRP Q 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE Q 851 " --> pdb=" O VAL Q 847 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N THR Q 853 " --> pdb=" O GLU Q 849 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU Q 854 " --> pdb=" O THR Q 850 " (cutoff:3.500A) Processing helix chain 'Q' and resid 867 through 885 removed outlier: 3.535A pdb=" N THR Q 877 " --> pdb=" O ASN Q 873 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLN Q 879 " --> pdb=" O ALA Q 875 " (cutoff:3.500A) Processing helix chain 'Q' and resid 889 through 899 removed outlier: 3.518A pdb=" N ILE Q 895 " --> pdb=" O ALA Q 891 " (cutoff:3.500A) Processing helix chain 'Q' and resid 905 through 909 removed outlier: 3.824A pdb=" N LYS Q 909 " --> pdb=" O SER Q 906 " (cutoff:3.500A) Processing helix chain 'R' and resid 7 through 12 removed outlier: 3.593A pdb=" N VAL R 11 " --> pdb=" O LEU R 7 " (cutoff:3.500A) Processing helix chain 'R' and resid 16 through 32 removed outlier: 3.707A pdb=" N GLU R 22 " --> pdb=" O ASP R 18 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN R 26 " --> pdb=" O GLU R 22 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL R 27 " --> pdb=" O GLN R 23 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 62 removed outlier: 3.544A pdb=" N THR R 47 " --> pdb=" O ASP R 43 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG R 62 " --> pdb=" O ASP R 58 " (cutoff:3.500A) Processing helix chain 'R' and resid 63 through 65 No H-bonds generated for 'chain 'R' and resid 63 through 65' Processing helix chain 'R' and resid 66 through 71 Processing helix chain 'R' and resid 85 through 88 Processing helix chain 'R' and resid 89 through 94 Processing helix chain 'R' and resid 100 through 109 Processing helix chain 'R' and resid 110 through 111 No H-bonds generated for 'chain 'R' and resid 110 through 111' Processing helix chain 'R' and resid 112 through 116 Processing helix chain 'R' and resid 119 through 123 removed outlier: 3.974A pdb=" N GLN R 122 " --> pdb=" O GLY R 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP R 123 " --> pdb=" O THR R 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 119 through 123' Processing helix chain 'R' and resid 184 through 199 removed outlier: 3.845A pdb=" N ALA R 188 " --> pdb=" O ASN R 184 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG R 190 " --> pdb=" O ALA R 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN R 191 " --> pdb=" O ALA R 187 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N THR R 197 " --> pdb=" O THR R 193 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS R 198 " --> pdb=" O GLU R 194 " (cutoff:3.500A) Processing helix chain 'R' and resid 233 through 250 removed outlier: 3.693A pdb=" N ALA R 245 " --> pdb=" O VAL R 241 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR R 248 " --> pdb=" O THR R 244 " (cutoff:3.500A) Processing helix chain 'R' and resid 257 through 264 removed outlier: 3.580A pdb=" N LEU R 261 " --> pdb=" O ARG R 257 " (cutoff:3.500A) Processing helix chain 'R' and resid 267 through 272 removed outlier: 3.600A pdb=" N ILE R 271 " --> pdb=" O SER R 267 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N PHE R 272 " --> pdb=" O ASN R 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 267 through 272' Processing helix chain 'R' and resid 301 through 308 removed outlier: 4.013A pdb=" N SER R 305 " --> pdb=" O ARG R 301 " (cutoff:3.500A) Processing helix chain 'R' and resid 352 through 357 Processing helix chain 'R' and resid 379 through 385 removed outlier: 3.936A pdb=" N GLN R 383 " --> pdb=" O LYS R 379 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA R 384 " --> pdb=" O GLU R 380 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER R 385 " --> pdb=" O GLN R 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 379 through 385' Processing helix chain 'R' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR R 416 " --> pdb=" O PRO R 412 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU R 417 " --> pdb=" O VAL R 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 412 through 417' Processing helix chain 'R' and resid 418 through 422 Processing helix chain 'R' and resid 432 through 440 removed outlier: 3.688A pdb=" N LEU R 436 " --> pdb=" O HIS R 432 " (cutoff:3.500A) Processing helix chain 'R' and resid 441 through 456 removed outlier: 3.919A pdb=" N LEU R 447 " --> pdb=" O PHE R 443 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY R 450 " --> pdb=" O LEU R 446 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE R 454 " --> pdb=" O GLY R 450 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA R 455 " --> pdb=" O CYS R 451 " (cutoff:3.500A) Processing helix chain 'R' and resid 456 through 461 Processing helix chain 'R' and resid 481 through 487 removed outlier: 3.607A pdb=" N ASP R 485 " --> pdb=" O SER R 481 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA R 486 " --> pdb=" O VAL R 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS R 487 " --> pdb=" O ASN R 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 481 through 487' Processing helix chain 'R' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP R 496 " --> pdb=" O PRO R 492 " (cutoff:3.500A) Processing helix chain 'R' and resid 500 through 505 Processing helix chain 'R' and resid 506 through 516 Processing helix chain 'R' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY R 520 " --> pdb=" O GLY R 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 517 through 520' Processing helix chain 'R' and resid 531 through 545 removed outlier: 3.536A pdb=" N ARG R 536 " --> pdb=" O LEU R 532 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA R 537 " --> pdb=" O ASP R 533 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL R 538 " --> pdb=" O ASP R 534 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU R 543 " --> pdb=" O GLN R 539 " (cutoff:3.500A) Processing helix chain 'R' and resid 545 through 552 Processing helix chain 'R' and resid 564 through 573 removed outlier: 3.676A pdb=" N ARG R 571 " --> pdb=" O ARG R 567 " (cutoff:3.500A) Processing helix chain 'R' and resid 596 through 599 removed outlier: 3.577A pdb=" N LEU R 599 " --> pdb=" O ARG R 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 596 through 599' Processing helix chain 'R' and resid 810 through 814 removed outlier: 3.814A pdb=" N LYS R 813 " --> pdb=" O SER R 810 " (cutoff:3.500A) Processing helix chain 'R' and resid 839 through 855 removed outlier: 3.667A pdb=" N TRP R 846 " --> pdb=" O LYS R 842 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU R 849 " --> pdb=" O GLU R 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR R 850 " --> pdb=" O TRP R 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE R 851 " --> pdb=" O VAL R 847 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N THR R 853 " --> pdb=" O GLU R 849 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU R 854 " --> pdb=" O THR R 850 " (cutoff:3.500A) Processing helix chain 'R' and resid 867 through 885 removed outlier: 3.534A pdb=" N THR R 877 " --> pdb=" O ASN R 873 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLN R 879 " --> pdb=" O ALA R 875 " (cutoff:3.500A) Processing helix chain 'R' and resid 889 through 899 removed outlier: 3.518A pdb=" N ILE R 895 " --> pdb=" O ALA R 891 " (cutoff:3.500A) Processing helix chain 'R' and resid 905 through 909 removed outlier: 3.825A pdb=" N LYS R 909 " --> pdb=" O SER R 906 " (cutoff:3.500A) Processing helix chain 'S' and resid 7 through 12 removed outlier: 3.592A pdb=" N VAL S 11 " --> pdb=" O LEU S 7 " (cutoff:3.500A) Processing helix chain 'S' and resid 16 through 32 removed outlier: 3.706A pdb=" N GLU S 22 " --> pdb=" O ASP S 18 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN S 26 " --> pdb=" O GLU S 22 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL S 27 " --> pdb=" O GLN S 23 " (cutoff:3.500A) Processing helix chain 'S' and resid 43 through 62 removed outlier: 3.544A pdb=" N THR S 47 " --> pdb=" O ASP S 43 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG S 62 " --> pdb=" O ASP S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 63 through 65 No H-bonds generated for 'chain 'S' and resid 63 through 65' Processing helix chain 'S' and resid 66 through 71 Processing helix chain 'S' and resid 85 through 88 Processing helix chain 'S' and resid 89 through 94 Processing helix chain 'S' and resid 100 through 109 Processing helix chain 'S' and resid 110 through 111 No H-bonds generated for 'chain 'S' and resid 110 through 111' Processing helix chain 'S' and resid 112 through 116 Processing helix chain 'S' and resid 119 through 123 removed outlier: 3.974A pdb=" N GLN S 122 " --> pdb=" O GLY S 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP S 123 " --> pdb=" O THR S 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 119 through 123' Processing helix chain 'S' and resid 184 through 199 removed outlier: 3.845A pdb=" N ALA S 188 " --> pdb=" O ASN S 184 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG S 190 " --> pdb=" O ALA S 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN S 191 " --> pdb=" O ALA S 187 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR S 197 " --> pdb=" O THR S 193 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS S 198 " --> pdb=" O GLU S 194 " (cutoff:3.500A) Processing helix chain 'S' and resid 233 through 250 removed outlier: 3.692A pdb=" N ALA S 245 " --> pdb=" O VAL S 241 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR S 248 " --> pdb=" O THR S 244 " (cutoff:3.500A) Processing helix chain 'S' and resid 257 through 264 removed outlier: 3.581A pdb=" N LEU S 261 " --> pdb=" O ARG S 257 " (cutoff:3.500A) Processing helix chain 'S' and resid 267 through 272 removed outlier: 3.600A pdb=" N ILE S 271 " --> pdb=" O SER S 267 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N PHE S 272 " --> pdb=" O ASN S 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 267 through 272' Processing helix chain 'S' and resid 301 through 308 removed outlier: 4.014A pdb=" N SER S 305 " --> pdb=" O ARG S 301 " (cutoff:3.500A) Processing helix chain 'S' and resid 352 through 357 Processing helix chain 'S' and resid 379 through 385 removed outlier: 3.936A pdb=" N GLN S 383 " --> pdb=" O LYS S 379 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA S 384 " --> pdb=" O GLU S 380 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N SER S 385 " --> pdb=" O GLN S 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 379 through 385' Processing helix chain 'S' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR S 416 " --> pdb=" O PRO S 412 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU S 417 " --> pdb=" O VAL S 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 412 through 417' Processing helix chain 'S' and resid 418 through 422 Processing helix chain 'S' and resid 432 through 440 removed outlier: 3.688A pdb=" N LEU S 436 " --> pdb=" O HIS S 432 " (cutoff:3.500A) Processing helix chain 'S' and resid 441 through 456 removed outlier: 3.919A pdb=" N LEU S 447 " --> pdb=" O PHE S 443 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY S 450 " --> pdb=" O LEU S 446 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE S 454 " --> pdb=" O GLY S 450 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA S 455 " --> pdb=" O CYS S 451 " (cutoff:3.500A) Processing helix chain 'S' and resid 456 through 461 Processing helix chain 'S' and resid 481 through 487 removed outlier: 3.607A pdb=" N ASP S 485 " --> pdb=" O SER S 481 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA S 486 " --> pdb=" O VAL S 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS S 487 " --> pdb=" O ASN S 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 481 through 487' Processing helix chain 'S' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP S 496 " --> pdb=" O PRO S 492 " (cutoff:3.500A) Processing helix chain 'S' and resid 500 through 505 Processing helix chain 'S' and resid 506 through 516 Processing helix chain 'S' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY S 520 " --> pdb=" O GLY S 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 517 through 520' Processing helix chain 'S' and resid 531 through 545 removed outlier: 3.535A pdb=" N ARG S 536 " --> pdb=" O LEU S 532 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA S 537 " --> pdb=" O ASP S 533 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL S 538 " --> pdb=" O ASP S 534 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU S 543 " --> pdb=" O GLN S 539 " (cutoff:3.500A) Processing helix chain 'S' and resid 545 through 552 Processing helix chain 'S' and resid 564 through 573 removed outlier: 3.677A pdb=" N ARG S 571 " --> pdb=" O ARG S 567 " (cutoff:3.500A) Processing helix chain 'S' and resid 596 through 599 removed outlier: 3.578A pdb=" N LEU S 599 " --> pdb=" O ARG S 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 596 through 599' Processing helix chain 'S' and resid 810 through 814 removed outlier: 3.815A pdb=" N LYS S 813 " --> pdb=" O SER S 810 " (cutoff:3.500A) Processing helix chain 'S' and resid 839 through 855 removed outlier: 3.666A pdb=" N TRP S 846 " --> pdb=" O LYS S 842 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU S 849 " --> pdb=" O GLU S 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR S 850 " --> pdb=" O TRP S 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE S 851 " --> pdb=" O VAL S 847 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N THR S 853 " --> pdb=" O GLU S 849 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU S 854 " --> pdb=" O THR S 850 " (cutoff:3.500A) Processing helix chain 'S' and resid 867 through 885 removed outlier: 3.534A pdb=" N THR S 877 " --> pdb=" O ASN S 873 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLN S 879 " --> pdb=" O ALA S 875 " (cutoff:3.500A) Processing helix chain 'S' and resid 889 through 899 removed outlier: 3.519A pdb=" N ILE S 895 " --> pdb=" O ALA S 891 " (cutoff:3.500A) Processing helix chain 'S' and resid 905 through 909 removed outlier: 3.825A pdb=" N LYS S 909 " --> pdb=" O SER S 906 " (cutoff:3.500A) Processing helix chain 'T' and resid 7 through 12 removed outlier: 3.593A pdb=" N VAL T 11 " --> pdb=" O LEU T 7 " (cutoff:3.500A) Processing helix chain 'T' and resid 16 through 32 removed outlier: 3.707A pdb=" N GLU T 22 " --> pdb=" O ASP T 18 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN T 26 " --> pdb=" O GLU T 22 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL T 27 " --> pdb=" O GLN T 23 " (cutoff:3.500A) Processing helix chain 'T' and resid 43 through 62 removed outlier: 3.544A pdb=" N THR T 47 " --> pdb=" O ASP T 43 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG T 62 " --> pdb=" O ASP T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 63 through 65 No H-bonds generated for 'chain 'T' and resid 63 through 65' Processing helix chain 'T' and resid 66 through 71 Processing helix chain 'T' and resid 85 through 88 Processing helix chain 'T' and resid 89 through 94 Processing helix chain 'T' and resid 100 through 109 Processing helix chain 'T' and resid 110 through 111 No H-bonds generated for 'chain 'T' and resid 110 through 111' Processing helix chain 'T' and resid 112 through 116 Processing helix chain 'T' and resid 119 through 123 removed outlier: 3.974A pdb=" N GLN T 122 " --> pdb=" O GLY T 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP T 123 " --> pdb=" O THR T 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 119 through 123' Processing helix chain 'T' and resid 184 through 199 removed outlier: 3.845A pdb=" N ALA T 188 " --> pdb=" O ASN T 184 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG T 190 " --> pdb=" O ALA T 186 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN T 191 " --> pdb=" O ALA T 187 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR T 197 " --> pdb=" O THR T 193 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS T 198 " --> pdb=" O GLU T 194 " (cutoff:3.500A) Processing helix chain 'T' and resid 233 through 250 removed outlier: 3.693A pdb=" N ALA T 245 " --> pdb=" O VAL T 241 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR T 248 " --> pdb=" O THR T 244 " (cutoff:3.500A) Processing helix chain 'T' and resid 257 through 264 removed outlier: 3.579A pdb=" N LEU T 261 " --> pdb=" O ARG T 257 " (cutoff:3.500A) Processing helix chain 'T' and resid 267 through 272 removed outlier: 3.600A pdb=" N ILE T 271 " --> pdb=" O SER T 267 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N PHE T 272 " --> pdb=" O ASN T 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 267 through 272' Processing helix chain 'T' and resid 301 through 308 removed outlier: 4.013A pdb=" N SER T 305 " --> pdb=" O ARG T 301 " (cutoff:3.500A) Processing helix chain 'T' and resid 352 through 357 Processing helix chain 'T' and resid 379 through 385 removed outlier: 3.936A pdb=" N GLN T 383 " --> pdb=" O LYS T 379 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA T 384 " --> pdb=" O GLU T 380 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N SER T 385 " --> pdb=" O GLN T 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 379 through 385' Processing helix chain 'T' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR T 416 " --> pdb=" O PRO T 412 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU T 417 " --> pdb=" O VAL T 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 412 through 417' Processing helix chain 'T' and resid 418 through 422 Processing helix chain 'T' and resid 432 through 440 removed outlier: 3.688A pdb=" N LEU T 436 " --> pdb=" O HIS T 432 " (cutoff:3.500A) Processing helix chain 'T' and resid 441 through 456 removed outlier: 3.920A pdb=" N LEU T 447 " --> pdb=" O PHE T 443 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY T 450 " --> pdb=" O LEU T 446 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE T 454 " --> pdb=" O GLY T 450 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA T 455 " --> pdb=" O CYS T 451 " (cutoff:3.500A) Processing helix chain 'T' and resid 456 through 461 Processing helix chain 'T' and resid 481 through 487 removed outlier: 3.608A pdb=" N ASP T 485 " --> pdb=" O SER T 481 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA T 486 " --> pdb=" O VAL T 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS T 487 " --> pdb=" O ASN T 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 481 through 487' Processing helix chain 'T' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP T 496 " --> pdb=" O PRO T 492 " (cutoff:3.500A) Processing helix chain 'T' and resid 500 through 505 Processing helix chain 'T' and resid 506 through 516 Processing helix chain 'T' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY T 520 " --> pdb=" O GLY T 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 517 through 520' Processing helix chain 'T' and resid 531 through 545 removed outlier: 3.536A pdb=" N ARG T 536 " --> pdb=" O LEU T 532 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA T 537 " --> pdb=" O ASP T 533 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL T 538 " --> pdb=" O ASP T 534 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU T 543 " --> pdb=" O GLN T 539 " (cutoff:3.500A) Processing helix chain 'T' and resid 545 through 552 Processing helix chain 'T' and resid 564 through 573 removed outlier: 3.677A pdb=" N ARG T 571 " --> pdb=" O ARG T 567 " (cutoff:3.500A) Processing helix chain 'T' and resid 596 through 599 removed outlier: 3.577A pdb=" N LEU T 599 " --> pdb=" O ARG T 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 596 through 599' Processing helix chain 'T' and resid 810 through 814 removed outlier: 3.814A pdb=" N LYS T 813 " --> pdb=" O SER T 810 " (cutoff:3.500A) Processing helix chain 'T' and resid 839 through 855 removed outlier: 3.667A pdb=" N TRP T 846 " --> pdb=" O LYS T 842 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU T 849 " --> pdb=" O GLU T 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR T 850 " --> pdb=" O TRP T 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE T 851 " --> pdb=" O VAL T 847 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N THR T 853 " --> pdb=" O GLU T 849 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU T 854 " --> pdb=" O THR T 850 " (cutoff:3.500A) Processing helix chain 'T' and resid 867 through 885 removed outlier: 3.534A pdb=" N THR T 877 " --> pdb=" O ASN T 873 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLN T 879 " --> pdb=" O ALA T 875 " (cutoff:3.500A) Processing helix chain 'T' and resid 889 through 899 removed outlier: 3.519A pdb=" N ILE T 895 " --> pdb=" O ALA T 891 " (cutoff:3.500A) Processing helix chain 'T' and resid 905 through 909 removed outlier: 3.825A pdb=" N LYS T 909 " --> pdb=" O SER T 906 " (cutoff:3.500A) Processing helix chain 'U' and resid 7 through 12 removed outlier: 3.593A pdb=" N VAL U 11 " --> pdb=" O LEU U 7 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 32 removed outlier: 3.707A pdb=" N GLU U 22 " --> pdb=" O ASP U 18 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLN U 26 " --> pdb=" O GLU U 22 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL U 27 " --> pdb=" O GLN U 23 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 62 removed outlier: 3.544A pdb=" N THR U 47 " --> pdb=" O ASP U 43 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG U 62 " --> pdb=" O ASP U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 63 through 65 No H-bonds generated for 'chain 'U' and resid 63 through 65' Processing helix chain 'U' and resid 66 through 71 Processing helix chain 'U' and resid 85 through 88 Processing helix chain 'U' and resid 89 through 94 Processing helix chain 'U' and resid 100 through 109 Processing helix chain 'U' and resid 110 through 111 No H-bonds generated for 'chain 'U' and resid 110 through 111' Processing helix chain 'U' and resid 112 through 116 Processing helix chain 'U' and resid 119 through 123 removed outlier: 3.974A pdb=" N GLN U 122 " --> pdb=" O GLY U 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP U 123 " --> pdb=" O THR U 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 119 through 123' Processing helix chain 'U' and resid 184 through 199 removed outlier: 3.845A pdb=" N ALA U 188 " --> pdb=" O ASN U 184 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG U 190 " --> pdb=" O ALA U 186 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN U 191 " --> pdb=" O ALA U 187 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR U 197 " --> pdb=" O THR U 193 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS U 198 " --> pdb=" O GLU U 194 " (cutoff:3.500A) Processing helix chain 'U' and resid 233 through 250 removed outlier: 3.692A pdb=" N ALA U 245 " --> pdb=" O VAL U 241 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR U 248 " --> pdb=" O THR U 244 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 264 removed outlier: 3.580A pdb=" N LEU U 261 " --> pdb=" O ARG U 257 " (cutoff:3.500A) Processing helix chain 'U' and resid 267 through 272 removed outlier: 3.599A pdb=" N ILE U 271 " --> pdb=" O SER U 267 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N PHE U 272 " --> pdb=" O ASN U 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 267 through 272' Processing helix chain 'U' and resid 301 through 308 removed outlier: 4.013A pdb=" N SER U 305 " --> pdb=" O ARG U 301 " (cutoff:3.500A) Processing helix chain 'U' and resid 352 through 357 Processing helix chain 'U' and resid 379 through 385 removed outlier: 3.937A pdb=" N GLN U 383 " --> pdb=" O LYS U 379 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA U 384 " --> pdb=" O GLU U 380 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER U 385 " --> pdb=" O GLN U 381 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 379 through 385' Processing helix chain 'U' and resid 412 through 417 removed outlier: 4.105A pdb=" N THR U 416 " --> pdb=" O PRO U 412 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU U 417 " --> pdb=" O VAL U 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 412 through 417' Processing helix chain 'U' and resid 418 through 422 Processing helix chain 'U' and resid 432 through 440 removed outlier: 3.687A pdb=" N LEU U 436 " --> pdb=" O HIS U 432 " (cutoff:3.500A) Processing helix chain 'U' and resid 441 through 456 removed outlier: 3.920A pdb=" N LEU U 447 " --> pdb=" O PHE U 443 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY U 450 " --> pdb=" O LEU U 446 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE U 454 " --> pdb=" O GLY U 450 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA U 455 " --> pdb=" O CYS U 451 " (cutoff:3.500A) Processing helix chain 'U' and resid 456 through 461 Processing helix chain 'U' and resid 481 through 487 removed outlier: 3.607A pdb=" N ASP U 485 " --> pdb=" O SER U 481 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA U 486 " --> pdb=" O VAL U 482 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N HIS U 487 " --> pdb=" O ASN U 483 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 481 through 487' Processing helix chain 'U' and resid 490 through 499 removed outlier: 3.555A pdb=" N ASP U 496 " --> pdb=" O PRO U 492 " (cutoff:3.500A) Processing helix chain 'U' and resid 500 through 505 Processing helix chain 'U' and resid 506 through 516 Processing helix chain 'U' and resid 517 through 520 removed outlier: 3.577A pdb=" N GLY U 520 " --> pdb=" O GLY U 517 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 517 through 520' Processing helix chain 'U' and resid 531 through 545 removed outlier: 3.536A pdb=" N ARG U 536 " --> pdb=" O LEU U 532 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA U 537 " --> pdb=" O ASP U 533 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL U 538 " --> pdb=" O ASP U 534 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU U 543 " --> pdb=" O GLN U 539 " (cutoff:3.500A) Processing helix chain 'U' and resid 545 through 552 Processing helix chain 'U' and resid 564 through 573 removed outlier: 3.676A pdb=" N ARG U 571 " --> pdb=" O ARG U 567 " (cutoff:3.500A) Processing helix chain 'U' and resid 596 through 599 removed outlier: 3.577A pdb=" N LEU U 599 " --> pdb=" O ARG U 596 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 596 through 599' Processing helix chain 'U' and resid 810 through 814 removed outlier: 3.814A pdb=" N LYS U 813 " --> pdb=" O SER U 810 " (cutoff:3.500A) Processing helix chain 'U' and resid 839 through 855 removed outlier: 3.666A pdb=" N TRP U 846 " --> pdb=" O LYS U 842 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU U 849 " --> pdb=" O GLU U 845 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR U 850 " --> pdb=" O TRP U 846 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE U 851 " --> pdb=" O VAL U 847 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N THR U 853 " --> pdb=" O GLU U 849 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU U 854 " --> pdb=" O THR U 850 " (cutoff:3.500A) Processing helix chain 'U' and resid 867 through 885 removed outlier: 3.534A pdb=" N THR U 877 " --> pdb=" O ASN U 873 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLN U 879 " --> pdb=" O ALA U 875 " (cutoff:3.500A) Processing helix chain 'U' and resid 889 through 899 removed outlier: 3.520A pdb=" N ILE U 895 " --> pdb=" O ALA U 891 " (cutoff:3.500A) Processing helix chain 'U' and resid 905 through 909 removed outlier: 3.826A pdb=" N LYS U 909 " --> pdb=" O SER U 906 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 57 removed outlier: 3.690A pdb=" N SER V 54 " --> pdb=" O ALA V 50 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 70 removed outlier: 3.638A pdb=" N PHE V 64 " --> pdb=" O HIS V 60 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA V 65 " --> pdb=" O VAL V 61 " (cutoff:3.500A) Processing helix chain 'V' and resid 92 through 104 removed outlier: 3.783A pdb=" N GLU V 97 " --> pdb=" O THR V 93 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ASN V 98 " --> pdb=" O ALA V 94 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU V 99 " --> pdb=" O GLU V 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE V 100 " --> pdb=" O ALA V 96 " (cutoff:3.500A) Processing helix chain 'V' and resid 105 through 114 removed outlier: 4.189A pdb=" N ALA V 111 " --> pdb=" O THR V 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE V 112 " --> pdb=" O VAL V 108 " (cutoff:3.500A) Processing helix chain 'V' and resid 125 through 131 removed outlier: 4.272A pdb=" N ASP V 131 " --> pdb=" O ARG V 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 142 through 155 removed outlier: 3.578A pdb=" N ALA V 150 " --> pdb=" O GLN V 146 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 180 Processing helix chain 'V' and resid 222 through 237 removed outlier: 3.882A pdb=" N ALA V 228 " --> pdb=" O ALA V 224 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASP V 236 " --> pdb=" O ARG V 232 " (cutoff:3.500A) Processing helix chain 'V' and resid 258 through 262 removed outlier: 3.622A pdb=" N SER V 262 " --> pdb=" O LEU V 259 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 313 removed outlier: 3.500A pdb=" N ALA V 313 " --> pdb=" O SER V 309 " (cutoff:3.500A) Processing helix chain 'V' and resid 315 through 320 Processing helix chain 'V' and resid 321 through 323 No H-bonds generated for 'chain 'V' and resid 321 through 323' Processing helix chain 'V' and resid 329 through 334 removed outlier: 3.874A pdb=" N MET V 333 " --> pdb=" O GLU V 329 " (cutoff:3.500A) Processing helix chain 'V' and resid 334 through 348 removed outlier: 3.644A pdb=" N GLN V 338 " --> pdb=" O LYS V 334 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TYR V 340 " --> pdb=" O LYS V 336 " (cutoff:3.500A) Processing helix chain 'V' and resid 356 through 360 Processing helix chain 'V' and resid 372 through 378 removed outlier: 3.516A pdb=" N VAL V 376 " --> pdb=" O THR V 372 " (cutoff:3.500A) Processing helix chain 'W' and resid 48 through 57 removed outlier: 3.691A pdb=" N SER W 54 " --> pdb=" O ALA W 50 " (cutoff:3.500A) Processing helix chain 'W' and resid 60 through 70 removed outlier: 3.638A pdb=" N PHE W 64 " --> pdb=" O HIS W 60 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA W 65 " --> pdb=" O VAL W 61 " (cutoff:3.500A) Processing helix chain 'W' and resid 92 through 104 removed outlier: 3.784A pdb=" N GLU W 97 " --> pdb=" O THR W 93 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN W 98 " --> pdb=" O ALA W 94 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU W 99 " --> pdb=" O GLU W 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE W 100 " --> pdb=" O ALA W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 105 through 116 removed outlier: 4.189A pdb=" N ALA W 111 " --> pdb=" O THR W 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE W 112 " --> pdb=" O VAL W 108 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N HIS W 115 " --> pdb=" O ALA W 111 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N SER W 116 " --> pdb=" O ILE W 112 " (cutoff:3.500A) Processing helix chain 'W' and resid 125 through 131 removed outlier: 4.272A pdb=" N ASP W 131 " --> pdb=" O ARG W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 142 through 155 removed outlier: 3.578A pdb=" N ALA W 150 " --> pdb=" O GLN W 146 " (cutoff:3.500A) Processing helix chain 'W' and resid 170 through 180 Processing helix chain 'W' and resid 222 through 237 removed outlier: 3.881A pdb=" N ALA W 228 " --> pdb=" O ALA W 224 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASP W 236 " --> pdb=" O ARG W 232 " (cutoff:3.500A) Processing helix chain 'W' and resid 258 through 262 removed outlier: 3.621A pdb=" N SER W 262 " --> pdb=" O LEU W 259 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 313 Processing helix chain 'W' and resid 315 through 320 Processing helix chain 'W' and resid 321 through 323 No H-bonds generated for 'chain 'W' and resid 321 through 323' Processing helix chain 'W' and resid 329 through 334 removed outlier: 3.874A pdb=" N MET W 333 " --> pdb=" O GLU W 329 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 348 removed outlier: 3.645A pdb=" N GLN W 338 " --> pdb=" O LYS W 334 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR W 340 " --> pdb=" O LYS W 336 " (cutoff:3.500A) Processing helix chain 'W' and resid 356 through 360 Processing helix chain 'W' and resid 372 through 378 removed outlier: 3.516A pdb=" N VAL W 376 " --> pdb=" O THR W 372 " (cutoff:3.500A) Processing helix chain 'X' and resid 48 through 57 removed outlier: 3.691A pdb=" N SER X 54 " --> pdb=" O ALA X 50 " (cutoff:3.500A) Processing helix chain 'X' and resid 60 through 70 removed outlier: 3.638A pdb=" N PHE X 64 " --> pdb=" O HIS X 60 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA X 65 " --> pdb=" O VAL X 61 " (cutoff:3.500A) Processing helix chain 'X' and resid 92 through 104 removed outlier: 3.783A pdb=" N GLU X 97 " --> pdb=" O THR X 93 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN X 98 " --> pdb=" O ALA X 94 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU X 99 " --> pdb=" O GLU X 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE X 100 " --> pdb=" O ALA X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 105 through 114 removed outlier: 4.189A pdb=" N ALA X 111 " --> pdb=" O THR X 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE X 112 " --> pdb=" O VAL X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 125 through 131 removed outlier: 4.272A pdb=" N ASP X 131 " --> pdb=" O ARG X 128 " (cutoff:3.500A) Processing helix chain 'X' and resid 142 through 155 removed outlier: 3.578A pdb=" N ALA X 150 " --> pdb=" O GLN X 146 " (cutoff:3.500A) Processing helix chain 'X' and resid 170 through 180 Processing helix chain 'X' and resid 222 through 237 removed outlier: 3.882A pdb=" N ALA X 228 " --> pdb=" O ALA X 224 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASP X 236 " --> pdb=" O ARG X 232 " (cutoff:3.500A) Processing helix chain 'X' and resid 258 through 262 removed outlier: 3.622A pdb=" N SER X 262 " --> pdb=" O LEU X 259 " (cutoff:3.500A) Processing helix chain 'X' and resid 301 through 313 removed outlier: 3.500A pdb=" N ALA X 313 " --> pdb=" O SER X 309 " (cutoff:3.500A) Processing helix chain 'X' and resid 315 through 320 Processing helix chain 'X' and resid 321 through 323 No H-bonds generated for 'chain 'X' and resid 321 through 323' Processing helix chain 'X' and resid 329 through 334 removed outlier: 3.874A pdb=" N MET X 333 " --> pdb=" O GLU X 329 " (cutoff:3.500A) Processing helix chain 'X' and resid 334 through 348 removed outlier: 3.645A pdb=" N GLN X 338 " --> pdb=" O LYS X 334 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR X 340 " --> pdb=" O LYS X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 356 through 360 Processing helix chain 'X' and resid 372 through 378 removed outlier: 3.516A pdb=" N VAL X 376 " --> pdb=" O THR X 372 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG X 377 " --> pdb=" O GLU X 373 " (cutoff:3.500A) Processing helix chain 'Y' and resid 48 through 57 removed outlier: 3.691A pdb=" N SER Y 54 " --> pdb=" O ALA Y 50 " (cutoff:3.500A) Processing helix chain 'Y' and resid 60 through 70 removed outlier: 3.638A pdb=" N PHE Y 64 " --> pdb=" O HIS Y 60 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Y 65 " --> pdb=" O VAL Y 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 92 through 104 removed outlier: 3.784A pdb=" N GLU Y 97 " --> pdb=" O THR Y 93 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN Y 98 " --> pdb=" O ALA Y 94 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU Y 99 " --> pdb=" O GLU Y 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE Y 100 " --> pdb=" O ALA Y 96 " (cutoff:3.500A) Processing helix chain 'Y' and resid 105 through 114 removed outlier: 4.189A pdb=" N ALA Y 111 " --> pdb=" O THR Y 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE Y 112 " --> pdb=" O VAL Y 108 " (cutoff:3.500A) Processing helix chain 'Y' and resid 125 through 131 removed outlier: 4.271A pdb=" N ASP Y 131 " --> pdb=" O ARG Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 142 through 155 removed outlier: 3.578A pdb=" N ALA Y 150 " --> pdb=" O GLN Y 146 " (cutoff:3.500A) Processing helix chain 'Y' and resid 170 through 180 Processing helix chain 'Y' and resid 222 through 237 removed outlier: 3.882A pdb=" N ALA Y 228 " --> pdb=" O ALA Y 224 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASP Y 236 " --> pdb=" O ARG Y 232 " (cutoff:3.500A) Processing helix chain 'Y' and resid 258 through 262 removed outlier: 3.622A pdb=" N SER Y 262 " --> pdb=" O LEU Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 301 through 313 removed outlier: 3.500A pdb=" N ALA Y 313 " --> pdb=" O SER Y 309 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 320 Processing helix chain 'Y' and resid 321 through 323 No H-bonds generated for 'chain 'Y' and resid 321 through 323' Processing helix chain 'Y' and resid 329 through 334 removed outlier: 3.873A pdb=" N MET Y 333 " --> pdb=" O GLU Y 329 " (cutoff:3.500A) Processing helix chain 'Y' and resid 334 through 348 removed outlier: 3.644A pdb=" N GLN Y 338 " --> pdb=" O LYS Y 334 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR Y 340 " --> pdb=" O LYS Y 336 " (cutoff:3.500A) Processing helix chain 'Y' and resid 356 through 360 Processing helix chain 'Y' and resid 372 through 378 removed outlier: 3.516A pdb=" N VAL Y 376 " --> pdb=" O THR Y 372 " (cutoff:3.500A) Processing helix chain 'Z' and resid 48 through 57 removed outlier: 3.691A pdb=" N SER Z 54 " --> pdb=" O ALA Z 50 " (cutoff:3.500A) Processing helix chain 'Z' and resid 60 through 70 removed outlier: 3.637A pdb=" N PHE Z 64 " --> pdb=" O HIS Z 60 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA Z 65 " --> pdb=" O VAL Z 61 " (cutoff:3.500A) Processing helix chain 'Z' and resid 92 through 104 removed outlier: 3.783A pdb=" N GLU Z 97 " --> pdb=" O THR Z 93 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN Z 98 " --> pdb=" O ALA Z 94 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU Z 99 " --> pdb=" O GLU Z 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE Z 100 " --> pdb=" O ALA Z 96 " (cutoff:3.500A) Processing helix chain 'Z' and resid 105 through 114 removed outlier: 4.189A pdb=" N ALA Z 111 " --> pdb=" O THR Z 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE Z 112 " --> pdb=" O VAL Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 125 through 131 removed outlier: 4.271A pdb=" N ASP Z 131 " --> pdb=" O ARG Z 128 " (cutoff:3.500A) Processing helix chain 'Z' and resid 142 through 155 removed outlier: 3.577A pdb=" N ALA Z 150 " --> pdb=" O GLN Z 146 " (cutoff:3.500A) Processing helix chain 'Z' and resid 170 through 180 Processing helix chain 'Z' and resid 222 through 237 removed outlier: 3.882A pdb=" N ALA Z 228 " --> pdb=" O ALA Z 224 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP Z 236 " --> pdb=" O ARG Z 232 " (cutoff:3.500A) Processing helix chain 'Z' and resid 258 through 262 removed outlier: 3.621A pdb=" N SER Z 262 " --> pdb=" O LEU Z 259 " (cutoff:3.500A) Processing helix chain 'Z' and resid 301 through 313 Processing helix chain 'Z' and resid 315 through 320 Processing helix chain 'Z' and resid 321 through 323 No H-bonds generated for 'chain 'Z' and resid 321 through 323' Processing helix chain 'Z' and resid 329 through 334 removed outlier: 3.874A pdb=" N MET Z 333 " --> pdb=" O GLU Z 329 " (cutoff:3.500A) Processing helix chain 'Z' and resid 334 through 348 removed outlier: 3.645A pdb=" N GLN Z 338 " --> pdb=" O LYS Z 334 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TYR Z 340 " --> pdb=" O LYS Z 336 " (cutoff:3.500A) Processing helix chain 'Z' and resid 356 through 360 Processing helix chain 'Z' and resid 372 through 378 removed outlier: 3.515A pdb=" N VAL Z 376 " --> pdb=" O THR Z 372 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG Z 377 " --> pdb=" O GLU Z 373 " (cutoff:3.500A) Processing helix chain 'a' and resid 48 through 57 removed outlier: 3.691A pdb=" N SER a 54 " --> pdb=" O ALA a 50 " (cutoff:3.500A) Processing helix chain 'a' and resid 60 through 70 removed outlier: 3.638A pdb=" N PHE a 64 " --> pdb=" O HIS a 60 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA a 65 " --> pdb=" O VAL a 61 " (cutoff:3.500A) Processing helix chain 'a' and resid 92 through 104 removed outlier: 3.783A pdb=" N GLU a 97 " --> pdb=" O THR a 93 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN a 98 " --> pdb=" O ALA a 94 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU a 99 " --> pdb=" O GLU a 95 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE a 100 " --> pdb=" O ALA a 96 " (cutoff:3.500A) Processing helix chain 'a' and resid 105 through 116 removed outlier: 4.190A pdb=" N ALA a 111 " --> pdb=" O THR a 107 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE a 112 " --> pdb=" O VAL a 108 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N HIS a 115 " --> pdb=" O ALA a 111 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N SER a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) Processing helix chain 'a' and resid 125 through 131 removed outlier: 4.271A pdb=" N ASP a 131 " --> pdb=" O ARG a 128 " (cutoff:3.500A) Processing helix chain 'a' and resid 142 through 155 removed outlier: 3.578A pdb=" N ALA a 150 " --> pdb=" O GLN a 146 " (cutoff:3.500A) Processing helix chain 'a' and resid 170 through 180 Processing helix chain 'a' and resid 222 through 237 removed outlier: 3.882A pdb=" N ALA a 228 " --> pdb=" O ALA a 224 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASP a 236 " --> pdb=" O ARG a 232 " (cutoff:3.500A) Processing helix chain 'a' and resid 258 through 262 removed outlier: 3.621A pdb=" N SER a 262 " --> pdb=" O LEU a 259 " (cutoff:3.500A) Processing helix chain 'a' and resid 301 through 313 Processing helix chain 'a' and resid 315 through 320 Processing helix chain 'a' and resid 321 through 323 No H-bonds generated for 'chain 'a' and resid 321 through 323' Processing helix chain 'a' and resid 329 through 334 removed outlier: 3.874A pdb=" N MET a 333 " --> pdb=" O GLU a 329 " (cutoff:3.500A) Processing helix chain 'a' and resid 334 through 348 removed outlier: 3.644A pdb=" N GLN a 338 " --> pdb=" O LYS a 334 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR a 340 " --> pdb=" O LYS a 336 " (cutoff:3.500A) Processing helix chain 'a' and resid 356 through 360 Processing helix chain 'a' and resid 372 through 378 removed outlier: 3.515A pdb=" N VAL a 376 " --> pdb=" O THR a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 94 Processing helix chain 'b' and resid 157 through 169 removed outlier: 3.568A pdb=" N GLN b 161 " --> pdb=" O SER b 157 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR b 163 " --> pdb=" O VAL b 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN b 165 " --> pdb=" O GLN b 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN b 166 " --> pdb=" O GLU b 162 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU b 167 " --> pdb=" O THR b 163 " (cutoff:3.500A) Processing helix chain 'b' and resid 182 through 190 removed outlier: 3.828A pdb=" N ALA b 188 " --> pdb=" O ALA b 184 " (cutoff:3.500A) Processing helix chain 'b' and resid 191 through 193 No H-bonds generated for 'chain 'b' and resid 191 through 193' Processing helix chain 'b' and resid 199 through 207 removed outlier: 3.658A pdb=" N ALA b 204 " --> pdb=" O TYR b 200 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN b 206 " --> pdb=" O THR b 202 " (cutoff:3.500A) Processing helix chain 'c' and resid 84 through 94 Processing helix chain 'c' and resid 157 through 169 removed outlier: 3.567A pdb=" N GLN c 161 " --> pdb=" O SER c 157 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR c 163 " --> pdb=" O VAL c 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN c 165 " --> pdb=" O GLN c 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN c 166 " --> pdb=" O GLU c 162 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU c 167 " --> pdb=" O THR c 163 " (cutoff:3.500A) Processing helix chain 'c' and resid 182 through 190 removed outlier: 3.827A pdb=" N ALA c 188 " --> pdb=" O ALA c 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 191 through 193 No H-bonds generated for 'chain 'c' and resid 191 through 193' Processing helix chain 'c' and resid 199 through 207 removed outlier: 3.658A pdb=" N ALA c 204 " --> pdb=" O TYR c 200 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN c 206 " --> pdb=" O THR c 202 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 94 Processing helix chain 'd' and resid 157 through 169 removed outlier: 3.568A pdb=" N GLN d 161 " --> pdb=" O SER d 157 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N THR d 163 " --> pdb=" O VAL d 159 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN d 165 " --> pdb=" O GLN d 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN d 166 " --> pdb=" O GLU d 162 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU d 167 " --> pdb=" O THR d 163 " (cutoff:3.500A) Processing helix chain 'd' and resid 182 through 190 removed outlier: 3.828A pdb=" N ALA d 188 " --> pdb=" O ALA d 184 " (cutoff:3.500A) Processing helix chain 'd' and resid 191 through 193 No H-bonds generated for 'chain 'd' and resid 191 through 193' Processing helix chain 'd' and resid 199 through 207 removed outlier: 3.658A pdb=" N ALA d 204 " --> pdb=" O TYR d 200 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN d 206 " --> pdb=" O THR d 202 " (cutoff:3.500A) Processing helix chain 'e' and resid 84 through 94 Processing helix chain 'e' and resid 157 through 169 removed outlier: 3.567A pdb=" N GLN e 161 " --> pdb=" O SER e 157 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N THR e 163 " --> pdb=" O VAL e 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN e 165 " --> pdb=" O GLN e 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN e 166 " --> pdb=" O GLU e 162 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU e 167 " --> pdb=" O THR e 163 " (cutoff:3.500A) Processing helix chain 'e' and resid 182 through 190 removed outlier: 3.828A pdb=" N ALA e 188 " --> pdb=" O ALA e 184 " (cutoff:3.500A) Processing helix chain 'e' and resid 191 through 193 No H-bonds generated for 'chain 'e' and resid 191 through 193' Processing helix chain 'e' and resid 199 through 207 removed outlier: 3.659A pdb=" N ALA e 204 " --> pdb=" O TYR e 200 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN e 206 " --> pdb=" O THR e 202 " (cutoff:3.500A) Processing helix chain 'f' and resid 84 through 94 Processing helix chain 'f' and resid 157 through 169 removed outlier: 3.568A pdb=" N GLN f 161 " --> pdb=" O SER f 157 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR f 163 " --> pdb=" O VAL f 159 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN f 165 " --> pdb=" O GLN f 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN f 166 " --> pdb=" O GLU f 162 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU f 167 " --> pdb=" O THR f 163 " (cutoff:3.500A) Processing helix chain 'f' and resid 182 through 190 removed outlier: 3.827A pdb=" N ALA f 188 " --> pdb=" O ALA f 184 " (cutoff:3.500A) Processing helix chain 'f' and resid 191 through 193 No H-bonds generated for 'chain 'f' and resid 191 through 193' Processing helix chain 'f' and resid 199 through 207 removed outlier: 3.659A pdb=" N ALA f 204 " --> pdb=" O TYR f 200 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN f 206 " --> pdb=" O THR f 202 " (cutoff:3.500A) Processing helix chain 'g' and resid 84 through 94 Processing helix chain 'g' and resid 157 through 169 removed outlier: 3.567A pdb=" N GLN g 161 " --> pdb=" O SER g 157 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N THR g 163 " --> pdb=" O VAL g 159 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN g 165 " --> pdb=" O GLN g 161 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN g 166 " --> pdb=" O GLU g 162 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU g 167 " --> pdb=" O THR g 163 " (cutoff:3.500A) Processing helix chain 'g' and resid 182 through 190 removed outlier: 3.829A pdb=" N ALA g 188 " --> pdb=" O ALA g 184 " (cutoff:3.500A) Processing helix chain 'g' and resid 191 through 193 No H-bonds generated for 'chain 'g' and resid 191 through 193' Processing helix chain 'g' and resid 199 through 207 removed outlier: 3.659A pdb=" N ALA g 204 " --> pdb=" O TYR g 200 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN g 206 " --> pdb=" O THR g 202 " (cutoff:3.500A) Processing helix chain 'h' and resid 51 through 60 Processing helix chain 'h' and resid 68 through 79 removed outlier: 3.538A pdb=" N ARG h 73 " --> pdb=" O ASP h 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA h 74 " --> pdb=" O VAL h 70 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN h 78 " --> pdb=" O ALA h 74 " (cutoff:3.500A) Processing helix chain 'h' and resid 90 through 98 removed outlier: 3.549A pdb=" N ILE h 95 " --> pdb=" O LEU h 91 " (cutoff:3.500A) Proline residue: h 96 - end of helix Processing helix chain 'h' and resid 111 through 119 removed outlier: 4.125A pdb=" N ASP h 116 " --> pdb=" O LYS h 112 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL h 117 " --> pdb=" O THR h 113 " (cutoff:3.500A) Processing helix chain 'h' and resid 138 through 142 removed outlier: 4.578A pdb=" N GLU h 142 " --> pdb=" O ASN h 139 " (cutoff:3.500A) Processing helix chain 'h' and resid 171 through 187 removed outlier: 4.182A pdb=" N VAL h 175 " --> pdb=" O PRO h 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY h 178 " --> pdb=" O ALA h 174 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP h 184 " --> pdb=" O TYR h 180 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU h 185 " --> pdb=" O ALA h 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER h 186 " --> pdb=" O SER h 182 " (cutoff:3.500A) Processing helix chain 'h' and resid 209 through 214 Processing helix chain 'h' and resid 249 through 264 removed outlier: 3.624A pdb=" N ARG h 261 " --> pdb=" O ASN h 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP h 262 " --> pdb=" O SER h 258 " (cutoff:3.500A) Processing helix chain 'h' and resid 267 through 271 removed outlier: 3.707A pdb=" N MET h 271 " --> pdb=" O SER h 268 " (cutoff:3.500A) Processing helix chain 'h' and resid 276 through 297 removed outlier: 3.710A pdb=" N TRP h 280 " --> pdb=" O ASN h 276 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG h 282 " --> pdb=" O PRO h 278 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR h 290 " --> pdb=" O ALA h 286 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N SER h 293 " --> pdb=" O ASN h 289 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLN h 297 " --> pdb=" O SER h 293 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 60 Processing helix chain 'i' and resid 68 through 79 removed outlier: 3.537A pdb=" N ARG i 73 " --> pdb=" O ASP i 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA i 74 " --> pdb=" O VAL i 70 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN i 78 " --> pdb=" O ALA i 74 " (cutoff:3.500A) Processing helix chain 'i' and resid 90 through 98 removed outlier: 3.549A pdb=" N ILE i 95 " --> pdb=" O LEU i 91 " (cutoff:3.500A) Proline residue: i 96 - end of helix Processing helix chain 'i' and resid 111 through 119 removed outlier: 4.124A pdb=" N ASP i 116 " --> pdb=" O LYS i 112 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL i 117 " --> pdb=" O THR i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 138 through 142 removed outlier: 4.576A pdb=" N GLU i 142 " --> pdb=" O ASN i 139 " (cutoff:3.500A) Processing helix chain 'i' and resid 171 through 187 removed outlier: 4.182A pdb=" N VAL i 175 " --> pdb=" O PRO i 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLY i 178 " --> pdb=" O ALA i 174 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP i 184 " --> pdb=" O TYR i 180 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU i 185 " --> pdb=" O ALA i 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER i 186 " --> pdb=" O SER i 182 " (cutoff:3.500A) Processing helix chain 'i' and resid 209 through 214 Processing helix chain 'i' and resid 249 through 264 removed outlier: 3.624A pdb=" N ARG i 261 " --> pdb=" O ASN i 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP i 262 " --> pdb=" O SER i 258 " (cutoff:3.500A) Processing helix chain 'i' and resid 267 through 271 removed outlier: 3.707A pdb=" N MET i 271 " --> pdb=" O SER i 268 " (cutoff:3.500A) Processing helix chain 'i' and resid 276 through 297 removed outlier: 3.710A pdb=" N TRP i 280 " --> pdb=" O ASN i 276 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG i 282 " --> pdb=" O PRO i 278 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR i 290 " --> pdb=" O ALA i 286 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N SER i 293 " --> pdb=" O ASN i 289 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN i 297 " --> pdb=" O SER i 293 " (cutoff:3.500A) Processing helix chain 'j' and resid 51 through 60 Processing helix chain 'j' and resid 68 through 79 removed outlier: 3.537A pdb=" N ARG j 73 " --> pdb=" O ASP j 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA j 74 " --> pdb=" O VAL j 70 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN j 78 " --> pdb=" O ALA j 74 " (cutoff:3.500A) Processing helix chain 'j' and resid 90 through 98 removed outlier: 3.549A pdb=" N ILE j 95 " --> pdb=" O LEU j 91 " (cutoff:3.500A) Proline residue: j 96 - end of helix Processing helix chain 'j' and resid 111 through 119 removed outlier: 4.124A pdb=" N ASP j 116 " --> pdb=" O LYS j 112 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL j 117 " --> pdb=" O THR j 113 " (cutoff:3.500A) Processing helix chain 'j' and resid 138 through 142 removed outlier: 4.577A pdb=" N GLU j 142 " --> pdb=" O ASN j 139 " (cutoff:3.500A) Processing helix chain 'j' and resid 171 through 187 removed outlier: 4.182A pdb=" N VAL j 175 " --> pdb=" O PRO j 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY j 178 " --> pdb=" O ALA j 174 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP j 184 " --> pdb=" O TYR j 180 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU j 185 " --> pdb=" O ALA j 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER j 186 " --> pdb=" O SER j 182 " (cutoff:3.500A) Processing helix chain 'j' and resid 209 through 214 Processing helix chain 'j' and resid 249 through 264 removed outlier: 3.625A pdb=" N ARG j 261 " --> pdb=" O ASN j 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP j 262 " --> pdb=" O SER j 258 " (cutoff:3.500A) Processing helix chain 'j' and resid 267 through 271 removed outlier: 3.706A pdb=" N MET j 271 " --> pdb=" O SER j 268 " (cutoff:3.500A) Processing helix chain 'j' and resid 276 through 297 removed outlier: 3.710A pdb=" N TRP j 280 " --> pdb=" O ASN j 276 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG j 282 " --> pdb=" O PRO j 278 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N TYR j 290 " --> pdb=" O ALA j 286 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N SER j 293 " --> pdb=" O ASN j 289 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLN j 297 " --> pdb=" O SER j 293 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 60 Processing helix chain 'k' and resid 68 through 79 removed outlier: 3.537A pdb=" N ARG k 73 " --> pdb=" O ASP k 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA k 74 " --> pdb=" O VAL k 70 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN k 78 " --> pdb=" O ALA k 74 " (cutoff:3.500A) Processing helix chain 'k' and resid 90 through 98 removed outlier: 3.548A pdb=" N ILE k 95 " --> pdb=" O LEU k 91 " (cutoff:3.500A) Proline residue: k 96 - end of helix Processing helix chain 'k' and resid 111 through 119 removed outlier: 4.124A pdb=" N ASP k 116 " --> pdb=" O LYS k 112 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL k 117 " --> pdb=" O THR k 113 " (cutoff:3.500A) Processing helix chain 'k' and resid 138 through 142 removed outlier: 4.577A pdb=" N GLU k 142 " --> pdb=" O ASN k 139 " (cutoff:3.500A) Processing helix chain 'k' and resid 171 through 187 removed outlier: 4.182A pdb=" N VAL k 175 " --> pdb=" O PRO k 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY k 178 " --> pdb=" O ALA k 174 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP k 184 " --> pdb=" O TYR k 180 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU k 185 " --> pdb=" O ALA k 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER k 186 " --> pdb=" O SER k 182 " (cutoff:3.500A) Processing helix chain 'k' and resid 209 through 214 Processing helix chain 'k' and resid 249 through 264 removed outlier: 3.625A pdb=" N ARG k 261 " --> pdb=" O ASN k 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP k 262 " --> pdb=" O SER k 258 " (cutoff:3.500A) Processing helix chain 'k' and resid 267 through 271 removed outlier: 3.707A pdb=" N MET k 271 " --> pdb=" O SER k 268 " (cutoff:3.500A) Processing helix chain 'k' and resid 276 through 297 removed outlier: 3.710A pdb=" N TRP k 280 " --> pdb=" O ASN k 276 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG k 282 " --> pdb=" O PRO k 278 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR k 290 " --> pdb=" O ALA k 286 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N SER k 293 " --> pdb=" O ASN k 289 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN k 297 " --> pdb=" O SER k 293 " (cutoff:3.500A) Processing helix chain 'l' and resid 51 through 60 Processing helix chain 'l' and resid 68 through 79 removed outlier: 3.537A pdb=" N ARG l 73 " --> pdb=" O ASP l 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA l 74 " --> pdb=" O VAL l 70 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN l 78 " --> pdb=" O ALA l 74 " (cutoff:3.500A) Processing helix chain 'l' and resid 90 through 98 removed outlier: 3.548A pdb=" N ILE l 95 " --> pdb=" O LEU l 91 " (cutoff:3.500A) Proline residue: l 96 - end of helix Processing helix chain 'l' and resid 111 through 119 removed outlier: 4.123A pdb=" N ASP l 116 " --> pdb=" O LYS l 112 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL l 117 " --> pdb=" O THR l 113 " (cutoff:3.500A) Processing helix chain 'l' and resid 138 through 142 removed outlier: 4.577A pdb=" N GLU l 142 " --> pdb=" O ASN l 139 " (cutoff:3.500A) Processing helix chain 'l' and resid 171 through 187 removed outlier: 4.181A pdb=" N VAL l 175 " --> pdb=" O PRO l 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY l 178 " --> pdb=" O ALA l 174 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP l 184 " --> pdb=" O TYR l 180 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU l 185 " --> pdb=" O ALA l 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER l 186 " --> pdb=" O SER l 182 " (cutoff:3.500A) Processing helix chain 'l' and resid 209 through 214 Processing helix chain 'l' and resid 249 through 264 removed outlier: 3.624A pdb=" N ARG l 261 " --> pdb=" O ASN l 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP l 262 " --> pdb=" O SER l 258 " (cutoff:3.500A) Processing helix chain 'l' and resid 267 through 271 removed outlier: 3.706A pdb=" N MET l 271 " --> pdb=" O SER l 268 " (cutoff:3.500A) Processing helix chain 'l' and resid 276 through 297 removed outlier: 3.710A pdb=" N TRP l 280 " --> pdb=" O ASN l 276 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG l 282 " --> pdb=" O PRO l 278 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N TYR l 290 " --> pdb=" O ALA l 286 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N SER l 293 " --> pdb=" O ASN l 289 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLN l 297 " --> pdb=" O SER l 293 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 60 Processing helix chain 'm' and resid 68 through 79 removed outlier: 3.537A pdb=" N ARG m 73 " --> pdb=" O ASP m 69 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA m 74 " --> pdb=" O VAL m 70 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN m 78 " --> pdb=" O ALA m 74 " (cutoff:3.500A) Processing helix chain 'm' and resid 90 through 98 removed outlier: 3.549A pdb=" N ILE m 95 " --> pdb=" O LEU m 91 " (cutoff:3.500A) Proline residue: m 96 - end of helix Processing helix chain 'm' and resid 111 through 119 removed outlier: 4.124A pdb=" N ASP m 116 " --> pdb=" O LYS m 112 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N VAL m 117 " --> pdb=" O THR m 113 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 142 removed outlier: 4.577A pdb=" N GLU m 142 " --> pdb=" O ASN m 139 " (cutoff:3.500A) Processing helix chain 'm' and resid 171 through 187 removed outlier: 4.181A pdb=" N VAL m 175 " --> pdb=" O PRO m 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLY m 178 " --> pdb=" O ALA m 174 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP m 184 " --> pdb=" O TYR m 180 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU m 185 " --> pdb=" O ALA m 181 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER m 186 " --> pdb=" O SER m 182 " (cutoff:3.500A) Processing helix chain 'm' and resid 209 through 214 Processing helix chain 'm' and resid 249 through 264 removed outlier: 3.624A pdb=" N ARG m 261 " --> pdb=" O ASN m 257 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASP m 262 " --> pdb=" O SER m 258 " (cutoff:3.500A) Processing helix chain 'm' and resid 267 through 271 removed outlier: 3.707A pdb=" N MET m 271 " --> pdb=" O SER m 268 " (cutoff:3.500A) Processing helix chain 'm' and resid 276 through 297 removed outlier: 3.709A pdb=" N TRP m 280 " --> pdb=" O ASN m 276 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG m 282 " --> pdb=" O PRO m 278 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N TYR m 290 " --> pdb=" O ALA m 286 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N SER m 293 " --> pdb=" O ASN m 289 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN m 297 " --> pdb=" O SER m 293 " (cutoff:3.500A) Processing helix chain 'n' and resid 78 through 86 Processing helix chain 'o' and resid 78 through 86 Processing helix chain 'p' and resid 78 through 86 Processing helix chain 'q' and resid 78 through 86 Processing helix chain 'r' and resid 78 through 86 Processing helix chain 's' and resid 78 through 86 Processing helix chain '1' and resid 4 through 12 removed outlier: 3.803A pdb=" N ALA 1 9 " --> pdb=" O THR 1 5 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL 1 10 " --> pdb=" O SER 1 6 " (cutoff:3.500A) Processing helix chain '1' and resid 77 through 82 Processing helix chain '2' and resid 4 through 12 removed outlier: 3.802A pdb=" N ALA 2 9 " --> pdb=" O THR 2 5 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL 2 10 " --> pdb=" O SER 2 6 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 82 Processing helix chain '3' and resid 4 through 12 removed outlier: 3.802A pdb=" N ALA 3 9 " --> pdb=" O THR 3 5 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL 3 10 " --> pdb=" O SER 3 6 " (cutoff:3.500A) Processing helix chain '3' and resid 77 through 82 Processing helix chain '4' and resid 4 through 12 removed outlier: 3.802A pdb=" N ALA 4 9 " --> pdb=" O THR 4 5 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL 4 10 " --> pdb=" O SER 4 6 " (cutoff:3.500A) Processing helix chain '4' and resid 77 through 82 Processing helix chain '5' and resid 4 through 12 removed outlier: 3.802A pdb=" N ALA 5 9 " --> pdb=" O THR 5 5 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL 5 10 " --> pdb=" O SER 5 6 " (cutoff:3.500A) Processing helix chain '5' and resid 77 through 82 Processing helix chain 't' and resid 52 through 58 removed outlier: 3.648A pdb=" N PHE t 56 " --> pdb=" O ASN t 52 " (cutoff:3.500A) Processing helix chain 't' and resid 93 through 105 Processing helix chain 't' and resid 119 through 124 Processing helix chain 't' and resid 125 through 131 Processing helix chain 't' and resid 145 through 157 removed outlier: 4.198A pdb=" N LYS t 151 " --> pdb=" O ASP t 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE t 152 " --> pdb=" O TYR t 148 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY t 154 " --> pdb=" O THR t 150 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ALA t 155 " --> pdb=" O LYS t 151 " (cutoff:3.500A) Processing helix chain 't' and resid 158 through 161 removed outlier: 3.580A pdb=" N ASN t 161 " --> pdb=" O SER t 158 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 158 through 161' Processing helix chain 't' and resid 226 through 234 removed outlier: 3.730A pdb=" N LEU t 230 " --> pdb=" O ASN t 226 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N THR t 232 " --> pdb=" O ASP t 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE t 233 " --> pdb=" O GLU t 229 " (cutoff:3.500A) Processing helix chain 't' and resid 234 through 248 removed outlier: 3.717A pdb=" N GLN t 239 " --> pdb=" O GLU t 235 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA t 243 " --> pdb=" O GLN t 239 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG t 244 " --> pdb=" O ASP t 240 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU t 246 " --> pdb=" O ASP t 242 " (cutoff:3.500A) Processing helix chain 't' and resid 260 through 272 removed outlier: 3.793A pdb=" N CYS t 266 " --> pdb=" O ALA t 262 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP t 269 " --> pdb=" O TYR t 265 " (cutoff:3.500A) Processing helix chain 't' and resid 294 through 305 removed outlier: 3.645A pdb=" N GLN t 298 " --> pdb=" O ASP t 294 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU t 300 " --> pdb=" O GLU t 296 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET t 301 " --> pdb=" O ARG t 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP t 303 " --> pdb=" O GLY t 299 " (cutoff:3.500A) Processing helix chain 't' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE t 342 " --> pdb=" O VAL t 338 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU t 346 " --> pdb=" O PHE t 342 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN t 351 " --> pdb=" O ARG t 347 " (cutoff:3.500A) Processing helix chain 't' and resid 354 through 356 No H-bonds generated for 'chain 't' and resid 354 through 356' Processing helix chain 't' and resid 362 through 383 removed outlier: 3.709A pdb=" N TRP t 366 " --> pdb=" O SER t 362 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG t 368 " --> pdb=" O PRO t 364 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA t 371 " --> pdb=" O VAL t 367 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL t 373 " --> pdb=" O ALA t 369 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR t 379 " --> pdb=" O GLN t 375 " (cutoff:3.500A) Processing helix chain 't' and resid 406 through 413 Processing helix chain 'u' and resid 52 through 58 removed outlier: 3.649A pdb=" N PHE u 56 " --> pdb=" O ASN u 52 " (cutoff:3.500A) Processing helix chain 'u' and resid 93 through 105 Processing helix chain 'u' and resid 119 through 124 Processing helix chain 'u' and resid 125 through 131 Processing helix chain 'u' and resid 145 through 157 removed outlier: 4.197A pdb=" N LYS u 151 " --> pdb=" O ASP u 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE u 152 " --> pdb=" O TYR u 148 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY u 154 " --> pdb=" O THR u 150 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA u 155 " --> pdb=" O LYS u 151 " (cutoff:3.500A) Processing helix chain 'u' and resid 158 through 161 removed outlier: 3.580A pdb=" N ASN u 161 " --> pdb=" O SER u 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 158 through 161' Processing helix chain 'u' and resid 226 through 234 removed outlier: 3.729A pdb=" N LEU u 230 " --> pdb=" O ASN u 226 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR u 232 " --> pdb=" O ASP u 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE u 233 " --> pdb=" O GLU u 229 " (cutoff:3.500A) Processing helix chain 'u' and resid 234 through 248 removed outlier: 3.716A pdb=" N GLN u 239 " --> pdb=" O GLU u 235 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA u 243 " --> pdb=" O GLN u 239 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG u 244 " --> pdb=" O ASP u 240 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU u 246 " --> pdb=" O ASP u 242 " (cutoff:3.500A) Processing helix chain 'u' and resid 260 through 272 removed outlier: 3.794A pdb=" N CYS u 266 " --> pdb=" O ALA u 262 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ASP u 269 " --> pdb=" O TYR u 265 " (cutoff:3.500A) Processing helix chain 'u' and resid 294 through 305 removed outlier: 3.646A pdb=" N GLN u 298 " --> pdb=" O ASP u 294 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU u 300 " --> pdb=" O GLU u 296 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET u 301 " --> pdb=" O ARG u 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP u 303 " --> pdb=" O GLY u 299 " (cutoff:3.500A) Processing helix chain 'u' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE u 342 " --> pdb=" O VAL u 338 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU u 346 " --> pdb=" O PHE u 342 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN u 351 " --> pdb=" O ARG u 347 " (cutoff:3.500A) Processing helix chain 'u' and resid 354 through 356 No H-bonds generated for 'chain 'u' and resid 354 through 356' Processing helix chain 'u' and resid 362 through 383 removed outlier: 3.708A pdb=" N TRP u 366 " --> pdb=" O SER u 362 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG u 368 " --> pdb=" O PRO u 364 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA u 371 " --> pdb=" O VAL u 367 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL u 373 " --> pdb=" O ALA u 369 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR u 379 " --> pdb=" O GLN u 375 " (cutoff:3.500A) Processing helix chain 'u' and resid 406 through 413 Processing helix chain 'v' and resid 52 through 58 removed outlier: 3.648A pdb=" N PHE v 56 " --> pdb=" O ASN v 52 " (cutoff:3.500A) Processing helix chain 'v' and resid 93 through 105 Processing helix chain 'v' and resid 119 through 124 Processing helix chain 'v' and resid 125 through 131 Processing helix chain 'v' and resid 145 through 157 removed outlier: 4.198A pdb=" N LYS v 151 " --> pdb=" O ASP v 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE v 152 " --> pdb=" O TYR v 148 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY v 154 " --> pdb=" O THR v 150 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA v 155 " --> pdb=" O LYS v 151 " (cutoff:3.500A) Processing helix chain 'v' and resid 158 through 161 removed outlier: 3.580A pdb=" N ASN v 161 " --> pdb=" O SER v 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 158 through 161' Processing helix chain 'v' and resid 226 through 234 removed outlier: 3.730A pdb=" N LEU v 230 " --> pdb=" O ASN v 226 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR v 232 " --> pdb=" O ASP v 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE v 233 " --> pdb=" O GLU v 229 " (cutoff:3.500A) Processing helix chain 'v' and resid 234 through 248 removed outlier: 3.716A pdb=" N GLN v 239 " --> pdb=" O GLU v 235 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA v 243 " --> pdb=" O GLN v 239 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG v 244 " --> pdb=" O ASP v 240 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU v 246 " --> pdb=" O ASP v 242 " (cutoff:3.500A) Processing helix chain 'v' and resid 260 through 272 removed outlier: 3.793A pdb=" N CYS v 266 " --> pdb=" O ALA v 262 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP v 269 " --> pdb=" O TYR v 265 " (cutoff:3.500A) Processing helix chain 'v' and resid 294 through 305 removed outlier: 3.646A pdb=" N GLN v 298 " --> pdb=" O ASP v 294 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU v 300 " --> pdb=" O GLU v 296 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET v 301 " --> pdb=" O ARG v 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP v 303 " --> pdb=" O GLY v 299 " (cutoff:3.500A) Processing helix chain 'v' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE v 342 " --> pdb=" O VAL v 338 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU v 346 " --> pdb=" O PHE v 342 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN v 351 " --> pdb=" O ARG v 347 " (cutoff:3.500A) Processing helix chain 'v' and resid 354 through 356 No H-bonds generated for 'chain 'v' and resid 354 through 356' Processing helix chain 'v' and resid 362 through 383 removed outlier: 3.708A pdb=" N TRP v 366 " --> pdb=" O SER v 362 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG v 368 " --> pdb=" O PRO v 364 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA v 371 " --> pdb=" O VAL v 367 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL v 373 " --> pdb=" O ALA v 369 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR v 379 " --> pdb=" O GLN v 375 " (cutoff:3.500A) Processing helix chain 'v' and resid 406 through 413 Processing helix chain 'w' and resid 52 through 58 removed outlier: 3.649A pdb=" N PHE w 56 " --> pdb=" O ASN w 52 " (cutoff:3.500A) Processing helix chain 'w' and resid 93 through 105 Processing helix chain 'w' and resid 119 through 124 Processing helix chain 'w' and resid 125 through 131 Processing helix chain 'w' and resid 145 through 157 removed outlier: 4.197A pdb=" N LYS w 151 " --> pdb=" O ASP w 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE w 152 " --> pdb=" O TYR w 148 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLY w 154 " --> pdb=" O THR w 150 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA w 155 " --> pdb=" O LYS w 151 " (cutoff:3.500A) Processing helix chain 'w' and resid 158 through 161 removed outlier: 3.581A pdb=" N ASN w 161 " --> pdb=" O SER w 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 158 through 161' Processing helix chain 'w' and resid 226 through 234 removed outlier: 3.729A pdb=" N LEU w 230 " --> pdb=" O ASN w 226 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR w 232 " --> pdb=" O ASP w 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE w 233 " --> pdb=" O GLU w 229 " (cutoff:3.500A) Processing helix chain 'w' and resid 234 through 248 removed outlier: 3.717A pdb=" N GLN w 239 " --> pdb=" O GLU w 235 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA w 243 " --> pdb=" O GLN w 239 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG w 244 " --> pdb=" O ASP w 240 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU w 246 " --> pdb=" O ASP w 242 " (cutoff:3.500A) Processing helix chain 'w' and resid 260 through 272 removed outlier: 3.793A pdb=" N CYS w 266 " --> pdb=" O ALA w 262 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP w 269 " --> pdb=" O TYR w 265 " (cutoff:3.500A) Processing helix chain 'w' and resid 294 through 305 removed outlier: 3.645A pdb=" N GLN w 298 " --> pdb=" O ASP w 294 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU w 300 " --> pdb=" O GLU w 296 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET w 301 " --> pdb=" O ARG w 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP w 303 " --> pdb=" O GLY w 299 " (cutoff:3.500A) Processing helix chain 'w' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE w 342 " --> pdb=" O VAL w 338 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU w 346 " --> pdb=" O PHE w 342 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN w 351 " --> pdb=" O ARG w 347 " (cutoff:3.500A) Processing helix chain 'w' and resid 354 through 356 No H-bonds generated for 'chain 'w' and resid 354 through 356' Processing helix chain 'w' and resid 362 through 383 removed outlier: 3.709A pdb=" N TRP w 366 " --> pdb=" O SER w 362 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG w 368 " --> pdb=" O PRO w 364 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA w 371 " --> pdb=" O VAL w 367 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL w 373 " --> pdb=" O ALA w 369 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR w 379 " --> pdb=" O GLN w 375 " (cutoff:3.500A) Processing helix chain 'w' and resid 406 through 413 Processing helix chain 'x' and resid 52 through 58 removed outlier: 3.649A pdb=" N PHE x 56 " --> pdb=" O ASN x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 93 through 105 Processing helix chain 'x' and resid 119 through 124 Processing helix chain 'x' and resid 125 through 131 Processing helix chain 'x' and resid 145 through 157 removed outlier: 4.198A pdb=" N LYS x 151 " --> pdb=" O ASP x 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE x 152 " --> pdb=" O TYR x 148 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLY x 154 " --> pdb=" O THR x 150 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA x 155 " --> pdb=" O LYS x 151 " (cutoff:3.500A) Processing helix chain 'x' and resid 158 through 161 removed outlier: 3.581A pdb=" N ASN x 161 " --> pdb=" O SER x 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 158 through 161' Processing helix chain 'x' and resid 226 through 234 removed outlier: 3.729A pdb=" N LEU x 230 " --> pdb=" O ASN x 226 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N THR x 232 " --> pdb=" O ASP x 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE x 233 " --> pdb=" O GLU x 229 " (cutoff:3.500A) Processing helix chain 'x' and resid 234 through 248 removed outlier: 3.717A pdb=" N GLN x 239 " --> pdb=" O GLU x 235 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA x 243 " --> pdb=" O GLN x 239 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG x 244 " --> pdb=" O ASP x 240 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU x 246 " --> pdb=" O ASP x 242 " (cutoff:3.500A) Processing helix chain 'x' and resid 260 through 272 removed outlier: 3.794A pdb=" N CYS x 266 " --> pdb=" O ALA x 262 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP x 269 " --> pdb=" O TYR x 265 " (cutoff:3.500A) Processing helix chain 'x' and resid 294 through 305 removed outlier: 3.646A pdb=" N GLN x 298 " --> pdb=" O ASP x 294 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N GLU x 300 " --> pdb=" O GLU x 296 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET x 301 " --> pdb=" O ARG x 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP x 303 " --> pdb=" O GLY x 299 " (cutoff:3.500A) Processing helix chain 'x' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE x 342 " --> pdb=" O VAL x 338 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU x 346 " --> pdb=" O PHE x 342 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN x 351 " --> pdb=" O ARG x 347 " (cutoff:3.500A) Processing helix chain 'x' and resid 354 through 356 No H-bonds generated for 'chain 'x' and resid 354 through 356' Processing helix chain 'x' and resid 362 through 383 removed outlier: 3.708A pdb=" N TRP x 366 " --> pdb=" O SER x 362 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG x 368 " --> pdb=" O PRO x 364 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA x 371 " --> pdb=" O VAL x 367 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL x 373 " --> pdb=" O ALA x 369 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR x 379 " --> pdb=" O GLN x 375 " (cutoff:3.500A) Processing helix chain 'x' and resid 406 through 413 Processing helix chain 'y' and resid 52 through 58 removed outlier: 3.649A pdb=" N PHE y 56 " --> pdb=" O ASN y 52 " (cutoff:3.500A) Processing helix chain 'y' and resid 93 through 105 Processing helix chain 'y' and resid 119 through 124 Processing helix chain 'y' and resid 125 through 131 Processing helix chain 'y' and resid 145 through 157 removed outlier: 4.198A pdb=" N LYS y 151 " --> pdb=" O ASP y 147 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE y 152 " --> pdb=" O TYR y 148 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY y 154 " --> pdb=" O THR y 150 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ALA y 155 " --> pdb=" O LYS y 151 " (cutoff:3.500A) Processing helix chain 'y' and resid 158 through 161 removed outlier: 3.580A pdb=" N ASN y 161 " --> pdb=" O SER y 158 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 158 through 161' Processing helix chain 'y' and resid 226 through 234 removed outlier: 3.730A pdb=" N LEU y 230 " --> pdb=" O ASN y 226 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR y 232 " --> pdb=" O ASP y 228 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE y 233 " --> pdb=" O GLU y 229 " (cutoff:3.500A) Processing helix chain 'y' and resid 234 through 248 removed outlier: 3.717A pdb=" N GLN y 239 " --> pdb=" O GLU y 235 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA y 243 " --> pdb=" O GLN y 239 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG y 244 " --> pdb=" O ASP y 240 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU y 246 " --> pdb=" O ASP y 242 " (cutoff:3.500A) Processing helix chain 'y' and resid 260 through 272 removed outlier: 3.794A pdb=" N CYS y 266 " --> pdb=" O ALA y 262 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP y 269 " --> pdb=" O TYR y 265 " (cutoff:3.500A) Processing helix chain 'y' and resid 294 through 305 removed outlier: 3.646A pdb=" N GLN y 298 " --> pdb=" O ASP y 294 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLU y 300 " --> pdb=" O GLU y 296 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET y 301 " --> pdb=" O ARG y 297 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ASP y 303 " --> pdb=" O GLY y 299 " (cutoff:3.500A) Processing helix chain 'y' and resid 335 through 353 removed outlier: 3.945A pdb=" N PHE y 342 " --> pdb=" O VAL y 338 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU y 346 " --> pdb=" O PHE y 342 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN y 351 " --> pdb=" O ARG y 347 " (cutoff:3.500A) Processing helix chain 'y' and resid 354 through 356 No H-bonds generated for 'chain 'y' and resid 354 through 356' Processing helix chain 'y' and resid 362 through 383 removed outlier: 3.708A pdb=" N TRP y 366 " --> pdb=" O SER y 362 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG y 368 " --> pdb=" O PRO y 364 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA y 371 " --> pdb=" O VAL y 367 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL y 373 " --> pdb=" O ALA y 369 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR y 379 " --> pdb=" O GLN y 375 " (cutoff:3.500A) Processing helix chain 'y' and resid 406 through 413 Processing helix chain 'z' and resid 4 through 12 removed outlier: 3.802A pdb=" N ALA z 9 " --> pdb=" O THR z 5 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL z 10 " --> pdb=" O SER z 6 " (cutoff:3.500A) Processing helix chain 'z' and resid 77 through 82 Processing sheet with id=AA1, first strand: chain 'D' and resid 13 through 14 Processing sheet with id=AA2, first strand: chain 'D' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET D 113 " --> pdb=" O THR D 94 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE D 96 " --> pdb=" O GLN D 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN D 111 " --> pdb=" O ILE D 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL D 98 " --> pdb=" O GLN D 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN D 109 " --> pdb=" O VAL D 98 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET D 113 " --> pdb=" O THR D 94 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE D 96 " --> pdb=" O GLN D 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN D 111 " --> pdb=" O ILE D 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL D 98 " --> pdb=" O GLN D 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN D 109 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N VAL V 401 " --> pdb=" O VAL D 110 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N VAL D 112 " --> pdb=" O VAL V 401 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 13 through 14 Processing sheet with id=AA5, first strand: chain 'E' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET E 113 " --> pdb=" O THR E 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE E 96 " --> pdb=" O GLN E 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN E 111 " --> pdb=" O ILE E 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL E 98 " --> pdb=" O GLN E 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN E 109 " --> pdb=" O VAL E 98 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'E' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET E 113 " --> pdb=" O THR E 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE E 96 " --> pdb=" O GLN E 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN E 111 " --> pdb=" O ILE E 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL E 98 " --> pdb=" O GLN E 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN E 109 " --> pdb=" O VAL E 98 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N VAL W 401 " --> pdb=" O VAL E 110 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N VAL E 112 " --> pdb=" O VAL W 401 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'F' and resid 13 through 14 Processing sheet with id=AA8, first strand: chain 'F' and resid 91 through 100 removed outlier: 6.780A pdb=" N MET F 113 " --> pdb=" O THR F 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE F 96 " --> pdb=" O GLN F 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN F 111 " --> pdb=" O ILE F 96 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N VAL F 98 " --> pdb=" O GLN F 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN F 109 " --> pdb=" O VAL F 98 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'F' and resid 91 through 100 removed outlier: 6.780A pdb=" N MET F 113 " --> pdb=" O THR F 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE F 96 " --> pdb=" O GLN F 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN F 111 " --> pdb=" O ILE F 96 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N VAL F 98 " --> pdb=" O GLN F 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN F 109 " --> pdb=" O VAL F 98 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N VAL X 401 " --> pdb=" O VAL F 110 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N VAL F 112 " --> pdb=" O VAL X 401 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'G' and resid 13 through 14 Processing sheet with id=AB2, first strand: chain 'G' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET G 113 " --> pdb=" O THR G 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE G 96 " --> pdb=" O GLN G 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN G 111 " --> pdb=" O ILE G 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL G 98 " --> pdb=" O GLN G 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN G 109 " --> pdb=" O VAL G 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET G 113 " --> pdb=" O THR G 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE G 96 " --> pdb=" O GLN G 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN G 111 " --> pdb=" O ILE G 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL G 98 " --> pdb=" O GLN G 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN G 109 " --> pdb=" O VAL G 98 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N VAL Y 401 " --> pdb=" O VAL G 110 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N VAL G 112 " --> pdb=" O VAL Y 401 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 13 through 14 Processing sheet with id=AB5, first strand: chain 'H' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET H 113 " --> pdb=" O THR H 94 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE H 96 " --> pdb=" O GLN H 111 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLN H 111 " --> pdb=" O ILE H 96 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N VAL H 98 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN H 109 " --> pdb=" O VAL H 98 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET H 113 " --> pdb=" O THR H 94 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE H 96 " --> pdb=" O GLN H 111 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLN H 111 " --> pdb=" O ILE H 96 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N VAL H 98 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N GLN H 109 " --> pdb=" O VAL H 98 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N VAL Z 401 " --> pdb=" O VAL H 110 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N VAL H 112 " --> pdb=" O VAL Z 401 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 13 through 14 Processing sheet with id=AB8, first strand: chain 'I' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET I 113 " --> pdb=" O THR I 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE I 96 " --> pdb=" O GLN I 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN I 111 " --> pdb=" O ILE I 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL I 98 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N GLN I 109 " --> pdb=" O VAL I 98 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 91 through 100 removed outlier: 6.781A pdb=" N MET I 113 " --> pdb=" O THR I 94 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE I 96 " --> pdb=" O GLN I 111 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N GLN I 111 " --> pdb=" O ILE I 96 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL I 98 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N GLN I 109 " --> pdb=" O VAL I 98 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N VAL a 401 " --> pdb=" O VAL I 110 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N VAL I 112 " --> pdb=" O VAL a 401 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'J' and resid 125 through 126 removed outlier: 4.425A pdb=" N ARG J 485 " --> pdb=" O GLU J 148 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 129 through 132 removed outlier: 3.825A pdb=" N SER J 495 " --> pdb=" O GLU J 131 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 138 through 140 Processing sheet with id=AC4, first strand: chain 'J' and resid 216 through 217 removed outlier: 3.534A pdb=" N GLN J 216 " --> pdb=" O THR J 189 " (cutoff:3.500A) removed outlier: 8.349A pdb=" N TRP J 187 " --> pdb=" O ASP J 182 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ASP J 182 " --> pdb=" O TRP J 187 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N THR J 189 " --> pdb=" O ARG J 180 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N ARG J 180 " --> pdb=" O THR J 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA J 191 " --> pdb=" O TRP J 178 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N TRP J 178 " --> pdb=" O ALA J 191 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TRP J 193 " --> pdb=" O LEU J 176 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE J 173 " --> pdb=" O THR J 357 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N THR J 357 " --> pdb=" O ILE J 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU J 437 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR J 378 " --> pdb=" O GLU J 437 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'J' and resid 334 through 335 removed outlier: 3.779A pdb=" N GLY J 338 " --> pdb=" O THR J 335 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER J 398 " --> pdb=" O HIS J 411 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N HIS J 411 " --> pdb=" O SER J 398 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY J 453 " --> pdb=" O LYS J 370 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'J' and resid 545 through 549 removed outlier: 3.546A pdb=" N LYS J 549 " --> pdb=" O THR J 568 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR J 568 " --> pdb=" O LYS J 549 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N GLN J 565 " --> pdb=" O GLU J 609 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG J 611 " --> pdb=" O GLN J 565 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N LEU J 567 " --> pdb=" O ARG J 611 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 687 through 689 removed outlier: 6.642A pdb=" N GLU J 614 " --> pdb=" O VAL J 709 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ILE J 711 " --> pdb=" O GLU J 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU J 616 " --> pdb=" O ILE J 711 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL J 713 " --> pdb=" O LEU J 616 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N VAL J 618 " --> pdb=" O VAL J 713 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 623 through 626 removed outlier: 6.846A pdb=" N GLU J 623 " --> pdb=" O THR J 683 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 125 through 126 removed outlier: 4.425A pdb=" N ARG K 485 " --> pdb=" O GLU K 148 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'K' and resid 129 through 132 removed outlier: 3.823A pdb=" N SER K 495 " --> pdb=" O GLU K 131 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 138 through 140 Processing sheet with id=AD4, first strand: chain 'K' and resid 216 through 217 removed outlier: 3.535A pdb=" N GLN K 216 " --> pdb=" O THR K 189 " (cutoff:3.500A) removed outlier: 8.350A pdb=" N TRP K 187 " --> pdb=" O ASP K 182 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ASP K 182 " --> pdb=" O TRP K 187 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N THR K 189 " --> pdb=" O ARG K 180 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N ARG K 180 " --> pdb=" O THR K 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA K 191 " --> pdb=" O TRP K 178 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N TRP K 178 " --> pdb=" O ALA K 191 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TRP K 193 " --> pdb=" O LEU K 176 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE K 173 " --> pdb=" O THR K 357 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N THR K 357 " --> pdb=" O ILE K 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU K 437 " --> pdb=" O THR K 378 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR K 378 " --> pdb=" O GLU K 437 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 334 through 335 removed outlier: 3.778A pdb=" N GLY K 338 " --> pdb=" O THR K 335 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER K 398 " --> pdb=" O HIS K 411 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N HIS K 411 " --> pdb=" O SER K 398 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY K 453 " --> pdb=" O LYS K 370 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 545 through 549 removed outlier: 3.546A pdb=" N LYS K 549 " --> pdb=" O THR K 568 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR K 568 " --> pdb=" O LYS K 549 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN K 565 " --> pdb=" O GLU K 609 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ARG K 611 " --> pdb=" O GLN K 565 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N LEU K 567 " --> pdb=" O ARG K 611 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 687 through 689 removed outlier: 6.643A pdb=" N GLU K 614 " --> pdb=" O VAL K 709 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ILE K 711 " --> pdb=" O GLU K 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU K 616 " --> pdb=" O ILE K 711 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL K 713 " --> pdb=" O LEU K 616 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL K 618 " --> pdb=" O VAL K 713 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'K' and resid 623 through 626 removed outlier: 6.847A pdb=" N GLU K 623 " --> pdb=" O THR K 683 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'L' and resid 125 through 126 removed outlier: 4.426A pdb=" N ARG L 485 " --> pdb=" O GLU L 148 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'L' and resid 129 through 132 removed outlier: 3.824A pdb=" N SER L 495 " --> pdb=" O GLU L 131 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'L' and resid 138 through 140 Processing sheet with id=AE4, first strand: chain 'L' and resid 216 through 217 removed outlier: 3.535A pdb=" N GLN L 216 " --> pdb=" O THR L 189 " (cutoff:3.500A) removed outlier: 8.350A pdb=" N TRP L 187 " --> pdb=" O ASP L 182 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ASP L 182 " --> pdb=" O TRP L 187 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N THR L 189 " --> pdb=" O ARG L 180 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N ARG L 180 " --> pdb=" O THR L 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA L 191 " --> pdb=" O TRP L 178 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N TRP L 178 " --> pdb=" O ALA L 191 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TRP L 193 " --> pdb=" O LEU L 176 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ILE L 173 " --> pdb=" O THR L 357 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N THR L 357 " --> pdb=" O ILE L 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU L 437 " --> pdb=" O THR L 378 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR L 378 " --> pdb=" O GLU L 437 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'L' and resid 334 through 335 removed outlier: 3.779A pdb=" N GLY L 338 " --> pdb=" O THR L 335 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'L' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER L 398 " --> pdb=" O HIS L 411 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N HIS L 411 " --> pdb=" O SER L 398 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY L 453 " --> pdb=" O LYS L 370 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'L' and resid 545 through 549 removed outlier: 3.546A pdb=" N LYS L 549 " --> pdb=" O THR L 568 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR L 568 " --> pdb=" O LYS L 549 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N GLN L 565 " --> pdb=" O GLU L 609 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG L 611 " --> pdb=" O GLN L 565 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N LEU L 567 " --> pdb=" O ARG L 611 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'L' and resid 687 through 689 removed outlier: 6.642A pdb=" N GLU L 614 " --> pdb=" O VAL L 709 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N ILE L 711 " --> pdb=" O GLU L 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU L 616 " --> pdb=" O ILE L 711 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL L 713 " --> pdb=" O LEU L 616 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N VAL L 618 " --> pdb=" O VAL L 713 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'L' and resid 623 through 626 removed outlier: 6.846A pdb=" N GLU L 623 " --> pdb=" O THR L 683 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'M' and resid 125 through 126 removed outlier: 4.425A pdb=" N ARG M 485 " --> pdb=" O GLU M 148 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'M' and resid 129 through 132 removed outlier: 3.823A pdb=" N SER M 495 " --> pdb=" O GLU M 131 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'M' and resid 138 through 140 Processing sheet with id=AF4, first strand: chain 'M' and resid 216 through 217 removed outlier: 3.534A pdb=" N GLN M 216 " --> pdb=" O THR M 189 " (cutoff:3.500A) removed outlier: 8.350A pdb=" N TRP M 187 " --> pdb=" O ASP M 182 " (cutoff:3.500A) removed outlier: 7.748A pdb=" N ASP M 182 " --> pdb=" O TRP M 187 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N THR M 189 " --> pdb=" O ARG M 180 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N ARG M 180 " --> pdb=" O THR M 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA M 191 " --> pdb=" O TRP M 178 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N TRP M 178 " --> pdb=" O ALA M 191 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TRP M 193 " --> pdb=" O LEU M 176 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE M 173 " --> pdb=" O THR M 357 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N THR M 357 " --> pdb=" O ILE M 173 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU M 437 " --> pdb=" O THR M 378 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR M 378 " --> pdb=" O GLU M 437 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'M' and resid 334 through 335 removed outlier: 3.779A pdb=" N GLY M 338 " --> pdb=" O THR M 335 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'M' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER M 398 " --> pdb=" O HIS M 411 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N HIS M 411 " --> pdb=" O SER M 398 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY M 453 " --> pdb=" O LYS M 370 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'M' and resid 545 through 549 removed outlier: 3.547A pdb=" N LYS M 549 " --> pdb=" O THR M 568 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR M 568 " --> pdb=" O LYS M 549 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN M 565 " --> pdb=" O GLU M 609 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG M 611 " --> pdb=" O GLN M 565 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N LEU M 567 " --> pdb=" O ARG M 611 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'M' and resid 687 through 689 removed outlier: 6.643A pdb=" N GLU M 614 " --> pdb=" O VAL M 709 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ILE M 711 " --> pdb=" O GLU M 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU M 616 " --> pdb=" O ILE M 711 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL M 713 " --> pdb=" O LEU M 616 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N VAL M 618 " --> pdb=" O VAL M 713 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'M' and resid 623 through 626 removed outlier: 6.846A pdb=" N GLU M 623 " --> pdb=" O THR M 683 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'N' and resid 125 through 126 removed outlier: 4.425A pdb=" N ARG N 485 " --> pdb=" O GLU N 148 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'N' and resid 129 through 132 removed outlier: 3.823A pdb=" N SER N 495 " --> pdb=" O GLU N 131 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'N' and resid 138 through 140 Processing sheet with id=AG4, first strand: chain 'N' and resid 216 through 217 removed outlier: 3.535A pdb=" N GLN N 216 " --> pdb=" O THR N 189 " (cutoff:3.500A) removed outlier: 8.349A pdb=" N TRP N 187 " --> pdb=" O ASP N 182 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N ASP N 182 " --> pdb=" O TRP N 187 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N THR N 189 " --> pdb=" O ARG N 180 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N ARG N 180 " --> pdb=" O THR N 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA N 191 " --> pdb=" O TRP N 178 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N TRP N 178 " --> pdb=" O ALA N 191 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TRP N 193 " --> pdb=" O LEU N 176 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE N 173 " --> pdb=" O THR N 357 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N THR N 357 " --> pdb=" O ILE N 173 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU N 437 " --> pdb=" O THR N 378 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR N 378 " --> pdb=" O GLU N 437 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'N' and resid 334 through 335 removed outlier: 3.779A pdb=" N GLY N 338 " --> pdb=" O THR N 335 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'N' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER N 398 " --> pdb=" O HIS N 411 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N HIS N 411 " --> pdb=" O SER N 398 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY N 453 " --> pdb=" O LYS N 370 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'N' and resid 545 through 549 removed outlier: 3.546A pdb=" N LYS N 549 " --> pdb=" O THR N 568 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR N 568 " --> pdb=" O LYS N 549 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN N 565 " --> pdb=" O GLU N 609 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG N 611 " --> pdb=" O GLN N 565 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N LEU N 567 " --> pdb=" O ARG N 611 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'N' and resid 687 through 689 removed outlier: 6.643A pdb=" N GLU N 614 " --> pdb=" O VAL N 709 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ILE N 711 " --> pdb=" O GLU N 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU N 616 " --> pdb=" O ILE N 711 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N VAL N 713 " --> pdb=" O LEU N 616 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N VAL N 618 " --> pdb=" O VAL N 713 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'N' and resid 623 through 626 removed outlier: 6.846A pdb=" N GLU N 623 " --> pdb=" O THR N 683 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'O' and resid 125 through 126 removed outlier: 4.426A pdb=" N ARG O 485 " --> pdb=" O GLU O 148 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'O' and resid 129 through 132 removed outlier: 3.824A pdb=" N SER O 495 " --> pdb=" O GLU O 131 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'O' and resid 138 through 140 Processing sheet with id=AH4, first strand: chain 'O' and resid 216 through 217 removed outlier: 3.535A pdb=" N GLN O 216 " --> pdb=" O THR O 189 " (cutoff:3.500A) removed outlier: 8.349A pdb=" N TRP O 187 " --> pdb=" O ASP O 182 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N ASP O 182 " --> pdb=" O TRP O 187 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N THR O 189 " --> pdb=" O ARG O 180 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N ARG O 180 " --> pdb=" O THR O 189 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N ALA O 191 " --> pdb=" O TRP O 178 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N TRP O 178 " --> pdb=" O ALA O 191 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TRP O 193 " --> pdb=" O LEU O 176 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE O 173 " --> pdb=" O THR O 357 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N THR O 357 " --> pdb=" O ILE O 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU O 437 " --> pdb=" O THR O 378 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR O 378 " --> pdb=" O GLU O 437 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'O' and resid 334 through 335 removed outlier: 3.779A pdb=" N GLY O 338 " --> pdb=" O THR O 335 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'O' and resid 398 through 399 removed outlier: 4.000A pdb=" N SER O 398 " --> pdb=" O HIS O 411 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N HIS O 411 " --> pdb=" O SER O 398 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY O 453 " --> pdb=" O LYS O 370 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'O' and resid 545 through 549 removed outlier: 3.547A pdb=" N LYS O 549 " --> pdb=" O THR O 568 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR O 568 " --> pdb=" O LYS O 549 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N GLN O 565 " --> pdb=" O GLU O 609 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG O 611 " --> pdb=" O GLN O 565 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N LEU O 567 " --> pdb=" O ARG O 611 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'O' and resid 687 through 689 removed outlier: 6.643A pdb=" N GLU O 614 " --> pdb=" O VAL O 709 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ILE O 711 " --> pdb=" O GLU O 614 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU O 616 " --> pdb=" O ILE O 711 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N VAL O 713 " --> pdb=" O LEU O 616 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N VAL O 618 " --> pdb=" O VAL O 713 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'O' and resid 623 through 626 removed outlier: 6.846A pdb=" N GLU O 623 " --> pdb=" O THR O 683 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'P' and resid 129 through 135 removed outlier: 3.859A pdb=" N SER P 131 " --> pdb=" O GLU P 176 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL P 135 " --> pdb=" O TRP P 172 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TRP P 172 " --> pdb=" O VAL P 135 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N TYR P 171 " --> pdb=" O VAL P 206 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ASN P 208 " --> pdb=" O TYR P 171 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'P' and resid 144 through 145 Processing sheet with id=AI3, first strand: chain 'P' and resid 213 through 215 removed outlier: 6.143A pdb=" N GLN P 213 " --> pdb=" O TYR P 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI3 Processing sheet with id=AI4, first strand: chain 'P' and resid 312 through 319 removed outlier: 3.682A pdb=" N HIS P 314 " --> pdb=" O GLU P 224 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ASP P 222 " --> pdb=" O ASN P 316 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU P 318 " --> pdb=" O LEU P 220 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N LEU P 220 " --> pdb=" O LEU P 318 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'P' and resid 295 through 297 Processing sheet with id=AI6, first strand: chain 'P' and resid 591 through 594 removed outlier: 3.500A pdb=" N TYR P 591 " --> pdb=" O VAL P 827 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'Q' and resid 129 through 135 removed outlier: 3.858A pdb=" N SER Q 131 " --> pdb=" O GLU Q 176 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL Q 135 " --> pdb=" O TRP Q 172 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TRP Q 172 " --> pdb=" O VAL Q 135 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N TYR Q 171 " --> pdb=" O VAL Q 206 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN Q 208 " --> pdb=" O TYR Q 171 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'Q' and resid 144 through 145 Processing sheet with id=AI9, first strand: chain 'Q' and resid 213 through 215 removed outlier: 6.143A pdb=" N GLN Q 213 " --> pdb=" O TYR Q 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI9 Processing sheet with id=AJ1, first strand: chain 'Q' and resid 312 through 319 removed outlier: 3.682A pdb=" N HIS Q 314 " --> pdb=" O GLU Q 224 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ASP Q 222 " --> pdb=" O ASN Q 316 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU Q 318 " --> pdb=" O LEU Q 220 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LEU Q 220 " --> pdb=" O LEU Q 318 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'Q' and resid 295 through 297 Processing sheet with id=AJ3, first strand: chain 'Q' and resid 591 through 594 removed outlier: 3.501A pdb=" N TYR Q 591 " --> pdb=" O VAL Q 827 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'R' and resid 129 through 135 removed outlier: 3.859A pdb=" N SER R 131 " --> pdb=" O GLU R 176 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL R 135 " --> pdb=" O TRP R 172 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TRP R 172 " --> pdb=" O VAL R 135 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N TYR R 171 " --> pdb=" O VAL R 206 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN R 208 " --> pdb=" O TYR R 171 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'R' and resid 144 through 145 Processing sheet with id=AJ6, first strand: chain 'R' and resid 213 through 215 removed outlier: 6.142A pdb=" N GLN R 213 " --> pdb=" O TYR R 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'R' and resid 312 through 319 removed outlier: 3.682A pdb=" N HIS R 314 " --> pdb=" O GLU R 224 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ASP R 222 " --> pdb=" O ASN R 316 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU R 318 " --> pdb=" O LEU R 220 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LEU R 220 " --> pdb=" O LEU R 318 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'R' and resid 295 through 297 Processing sheet with id=AJ9, first strand: chain 'R' and resid 591 through 594 removed outlier: 3.500A pdb=" N TYR R 591 " --> pdb=" O VAL R 827 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'S' and resid 129 through 135 removed outlier: 3.858A pdb=" N SER S 131 " --> pdb=" O GLU S 176 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL S 135 " --> pdb=" O TRP S 172 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TRP S 172 " --> pdb=" O VAL S 135 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N TYR S 171 " --> pdb=" O VAL S 206 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN S 208 " --> pdb=" O TYR S 171 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'S' and resid 144 through 145 Processing sheet with id=AK3, first strand: chain 'S' and resid 213 through 215 removed outlier: 6.143A pdb=" N GLN S 213 " --> pdb=" O TYR S 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK3 Processing sheet with id=AK4, first strand: chain 'S' and resid 312 through 319 removed outlier: 3.681A pdb=" N HIS S 314 " --> pdb=" O GLU S 224 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N ASP S 222 " --> pdb=" O ASN S 316 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU S 318 " --> pdb=" O LEU S 220 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LEU S 220 " --> pdb=" O LEU S 318 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'S' and resid 295 through 297 Processing sheet with id=AK6, first strand: chain 'S' and resid 591 through 594 removed outlier: 3.501A pdb=" N TYR S 591 " --> pdb=" O VAL S 827 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'T' and resid 129 through 135 removed outlier: 3.858A pdb=" N SER T 131 " --> pdb=" O GLU T 176 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL T 135 " --> pdb=" O TRP T 172 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TRP T 172 " --> pdb=" O VAL T 135 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N TYR T 171 " --> pdb=" O VAL T 206 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN T 208 " --> pdb=" O TYR T 171 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'T' and resid 144 through 145 Processing sheet with id=AK9, first strand: chain 'T' and resid 213 through 215 removed outlier: 6.142A pdb=" N GLN T 213 " --> pdb=" O TYR T 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK9 Processing sheet with id=AL1, first strand: chain 'T' and resid 312 through 319 removed outlier: 3.682A pdb=" N HIS T 314 " --> pdb=" O GLU T 224 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ASP T 222 " --> pdb=" O ASN T 316 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU T 318 " --> pdb=" O LEU T 220 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LEU T 220 " --> pdb=" O LEU T 318 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'T' and resid 295 through 297 Processing sheet with id=AL3, first strand: chain 'T' and resid 591 through 594 removed outlier: 3.500A pdb=" N TYR T 591 " --> pdb=" O VAL T 827 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'U' and resid 129 through 135 removed outlier: 3.859A pdb=" N SER U 131 " --> pdb=" O GLU U 176 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL U 135 " --> pdb=" O TRP U 172 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TRP U 172 " --> pdb=" O VAL U 135 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N TYR U 171 " --> pdb=" O VAL U 206 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN U 208 " --> pdb=" O TYR U 171 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'U' and resid 144 through 145 Processing sheet with id=AL6, first strand: chain 'U' and resid 213 through 215 removed outlier: 6.142A pdb=" N GLN U 213 " --> pdb=" O TYR U 346 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL6 Processing sheet with id=AL7, first strand: chain 'U' and resid 312 through 319 removed outlier: 3.681A pdb=" N HIS U 314 " --> pdb=" O GLU U 224 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ASP U 222 " --> pdb=" O ASN U 316 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU U 318 " --> pdb=" O LEU U 220 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LEU U 220 " --> pdb=" O LEU U 318 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'U' and resid 295 through 297 Processing sheet with id=AL9, first strand: chain 'U' and resid 591 through 594 removed outlier: 3.501A pdb=" N TYR U 591 " --> pdb=" O VAL U 827 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'V' and resid 44 through 46 removed outlier: 7.370A pdb=" N LEU V 80 " --> pdb=" O PRO V 27 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N PHE V 29 " --> pdb=" O LEU V 80 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LEU V 82 " --> pdb=" O PHE V 29 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N GLY V 31 " --> pdb=" O LEU V 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE V 121 " --> pdb=" O LEU V 164 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N ASP V 166 " --> pdb=" O ILE V 121 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR V 192 " --> pdb=" O LEU V 165 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'V' and resid 219 through 220 removed outlier: 6.760A pdb=" N GLU V 197 " --> pdb=" O ILE V 252 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'V' and resid 274 through 278 Processing sheet with id=AM4, first strand: chain 'V' and resid 361 through 364 removed outlier: 6.038A pdb=" N MET V 381 " --> pdb=" O ILE h 345 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N GLN h 347 " --> pdb=" O MET V 381 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N MET V 383 " --> pdb=" O GLN h 347 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N THR h 349 " --> pdb=" O MET V 383 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N VAL V 385 " --> pdb=" O THR h 349 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'W' and resid 44 through 46 removed outlier: 7.371A pdb=" N LEU W 80 " --> pdb=" O PRO W 27 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE W 29 " --> pdb=" O LEU W 80 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU W 82 " --> pdb=" O PHE W 29 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY W 31 " --> pdb=" O LEU W 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE W 121 " --> pdb=" O LEU W 164 " (cutoff:3.500A) removed outlier: 8.580A pdb=" N ASP W 166 " --> pdb=" O ILE W 121 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR W 192 " --> pdb=" O LEU W 165 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'W' and resid 219 through 220 removed outlier: 6.760A pdb=" N GLU W 197 " --> pdb=" O ILE W 252 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'W' and resid 274 through 278 Processing sheet with id=AM8, first strand: chain 'W' and resid 361 through 364 removed outlier: 6.071A pdb=" N MET W 381 " --> pdb=" O ILE i 345 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N GLN i 347 " --> pdb=" O MET W 381 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N MET W 383 " --> pdb=" O GLN i 347 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N THR i 349 " --> pdb=" O MET W 383 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N VAL W 385 " --> pdb=" O THR i 349 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N GLY h 9 " --> pdb=" O ILE i 344 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N LEU i 346 " --> pdb=" O GLY h 9 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N TYR h 11 " --> pdb=" O LEU i 346 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N PHE i 348 " --> pdb=" O TYR h 11 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'X' and resid 44 through 46 removed outlier: 7.371A pdb=" N LEU X 80 " --> pdb=" O PRO X 27 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE X 29 " --> pdb=" O LEU X 80 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU X 82 " --> pdb=" O PHE X 29 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY X 31 " --> pdb=" O LEU X 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE X 121 " --> pdb=" O LEU X 164 " (cutoff:3.500A) removed outlier: 8.580A pdb=" N ASP X 166 " --> pdb=" O ILE X 121 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR X 192 " --> pdb=" O LEU X 165 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'X' and resid 219 through 220 removed outlier: 6.760A pdb=" N GLU X 197 " --> pdb=" O ILE X 252 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'X' and resid 274 through 278 Processing sheet with id=AN3, first strand: chain 'X' and resid 361 through 364 removed outlier: 6.121A pdb=" N MET X 381 " --> pdb=" O ILE j 345 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N GLN j 347 " --> pdb=" O MET X 381 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N MET X 383 " --> pdb=" O GLN j 347 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N THR j 349 " --> pdb=" O MET X 383 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N VAL X 385 " --> pdb=" O THR j 349 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N GLY i 9 " --> pdb=" O ILE j 344 " (cutoff:3.500A) removed outlier: 7.743A pdb=" N LEU j 346 " --> pdb=" O GLY i 9 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N TYR i 11 " --> pdb=" O LEU j 346 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N PHE j 348 " --> pdb=" O TYR i 11 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'Y' and resid 44 through 46 removed outlier: 7.370A pdb=" N LEU Y 80 " --> pdb=" O PRO Y 27 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE Y 29 " --> pdb=" O LEU Y 80 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU Y 82 " --> pdb=" O PHE Y 29 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY Y 31 " --> pdb=" O LEU Y 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE Y 121 " --> pdb=" O LEU Y 164 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N ASP Y 166 " --> pdb=" O ILE Y 121 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR Y 192 " --> pdb=" O LEU Y 165 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'Y' and resid 219 through 220 removed outlier: 6.760A pdb=" N GLU Y 197 " --> pdb=" O ILE Y 252 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'Y' and resid 274 through 278 Processing sheet with id=AN7, first strand: chain 'Y' and resid 361 through 364 removed outlier: 6.155A pdb=" N MET Y 381 " --> pdb=" O ILE k 345 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N GLN k 347 " --> pdb=" O MET Y 381 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N MET Y 383 " --> pdb=" O GLN k 347 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N THR k 349 " --> pdb=" O MET Y 383 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL Y 385 " --> pdb=" O THR k 349 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N GLY j 9 " --> pdb=" O ILE k 344 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N LEU k 346 " --> pdb=" O GLY j 9 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N TYR j 11 " --> pdb=" O LEU k 346 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N PHE k 348 " --> pdb=" O TYR j 11 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'Z' and resid 44 through 46 removed outlier: 7.370A pdb=" N LEU Z 80 " --> pdb=" O PRO Z 27 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE Z 29 " --> pdb=" O LEU Z 80 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU Z 82 " --> pdb=" O PHE Z 29 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY Z 31 " --> pdb=" O LEU Z 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE Z 121 " --> pdb=" O LEU Z 164 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N ASP Z 166 " --> pdb=" O ILE Z 121 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR Z 192 " --> pdb=" O LEU Z 165 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'Z' and resid 219 through 220 removed outlier: 6.760A pdb=" N GLU Z 197 " --> pdb=" O ILE Z 252 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'Z' and resid 274 through 278 Processing sheet with id=AO2, first strand: chain 'Z' and resid 361 through 364 removed outlier: 6.117A pdb=" N MET Z 381 " --> pdb=" O ILE l 345 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N GLN l 347 " --> pdb=" O MET Z 381 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N MET Z 383 " --> pdb=" O GLN l 347 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N THR l 349 " --> pdb=" O MET Z 383 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N VAL Z 385 " --> pdb=" O THR l 349 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLY k 9 " --> pdb=" O ILE l 344 " (cutoff:3.500A) removed outlier: 7.756A pdb=" N LEU l 346 " --> pdb=" O GLY k 9 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR k 11 " --> pdb=" O LEU l 346 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N PHE l 348 " --> pdb=" O TYR k 11 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'a' and resid 44 through 46 removed outlier: 7.370A pdb=" N LEU a 80 " --> pdb=" O PRO a 27 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N PHE a 29 " --> pdb=" O LEU a 80 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LEU a 82 " --> pdb=" O PHE a 29 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N GLY a 31 " --> pdb=" O LEU a 82 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE a 121 " --> pdb=" O LEU a 164 " (cutoff:3.500A) removed outlier: 8.580A pdb=" N ASP a 166 " --> pdb=" O ILE a 121 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR a 192 " --> pdb=" O LEU a 165 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'a' and resid 219 through 220 removed outlier: 6.759A pdb=" N GLU a 197 " --> pdb=" O ILE a 252 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'a' and resid 274 through 278 Processing sheet with id=AO6, first strand: chain 'a' and resid 361 through 364 removed outlier: 6.090A pdb=" N MET a 381 " --> pdb=" O ILE m 345 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N GLN m 347 " --> pdb=" O MET a 381 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N MET a 383 " --> pdb=" O GLN m 347 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N THR m 349 " --> pdb=" O MET a 383 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N VAL a 385 " --> pdb=" O THR m 349 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY l 9 " --> pdb=" O ILE m 344 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N LEU m 346 " --> pdb=" O GLY l 9 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N TYR l 11 " --> pdb=" O LEU m 346 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N PHE m 348 " --> pdb=" O TYR l 11 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'b' and resid 24 through 26 removed outlier: 6.109A pdb=" N ALA b 15 " --> pdb=" O ALA b 25 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ALA b 151 " --> pdb=" O LYS b 128 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU b 130 " --> pdb=" O ILE b 149 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE b 149 " --> pdb=" O LEU b 130 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL b 132 " --> pdb=" O ARG b 147 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG b 147 " --> pdb=" O VAL b 132 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR b 134 " --> pdb=" O ARG b 145 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG b 145 " --> pdb=" O TYR b 134 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU b 136 " --> pdb=" O PRO b 143 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ALA b 66 " --> pdb=" O ALA b 154 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR b 60 " --> pdb=" O GLN b 46 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN b 46 " --> pdb=" O TYR b 60 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN b 62 " --> pdb=" O ASP b 44 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN b 42 " --> pdb=" O LYS b 64 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ALA b 66 " --> pdb=" O ASP b 40 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ASP b 40 " --> pdb=" O ALA b 66 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LEU b 68 " --> pdb=" O GLN b 38 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN b 38 " --> pdb=" O LEU b 68 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LEU b 70 " --> pdb=" O SER b 36 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N SER b 36 " --> pdb=" O LEU b 70 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU g 130 " --> pdb=" O TYR b 41 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N LYS g 128 " --> pdb=" O THR b 43 " (cutoff:3.500A) removed outlier: 8.870A pdb=" N TYR b 45 " --> pdb=" O ARG g 126 " (cutoff:3.500A) removed outlier: 10.893A pdb=" N ARG g 126 " --> pdb=" O TYR b 45 " (cutoff:3.500A) removed outlier: 13.858A pdb=" N GLN b 47 " --> pdb=" O ALA g 124 " (cutoff:3.500A) removed outlier: 18.322A pdb=" N ALA g 124 " --> pdb=" O GLN b 47 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ALA g 15 " --> pdb=" O ALA g 25 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'g' and resid 123 through 137 removed outlier: 18.322A pdb=" N ALA g 124 " --> pdb=" O GLN b 47 " (cutoff:3.500A) removed outlier: 13.858A pdb=" N GLN b 47 " --> pdb=" O ALA g 124 " (cutoff:3.500A) removed outlier: 10.893A pdb=" N ARG g 126 " --> pdb=" O TYR b 45 " (cutoff:3.500A) removed outlier: 8.870A pdb=" N TYR b 45 " --> pdb=" O ARG g 126 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N LYS g 128 " --> pdb=" O THR b 43 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU g 130 " --> pdb=" O TYR b 41 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N SER b 36 " --> pdb=" O LEU b 70 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LEU b 70 " --> pdb=" O SER b 36 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN b 38 " --> pdb=" O LEU b 68 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LEU b 68 " --> pdb=" O GLN b 38 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ASP b 40 " --> pdb=" O ALA b 66 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ALA b 66 " --> pdb=" O ASP b 40 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN b 42 " --> pdb=" O LYS b 64 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN b 62 " --> pdb=" O ASP b 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN b 46 " --> pdb=" O TYR b 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR b 60 " --> pdb=" O GLN b 46 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 58 through 75 current: chain 'c' and resid 36 through 47 removed outlier: 8.366A pdb=" N SER c 36 " --> pdb=" O LEU c 70 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LEU c 70 " --> pdb=" O SER c 36 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN c 38 " --> pdb=" O LEU c 68 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU c 68 " --> pdb=" O GLN c 38 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ASP c 40 " --> pdb=" O ALA c 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA c 66 " --> pdb=" O ASP c 40 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN c 42 " --> pdb=" O LYS c 64 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN c 62 " --> pdb=" O ASP c 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN c 46 " --> pdb=" O TYR c 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR c 60 " --> pdb=" O GLN c 46 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ALA c 66 " --> pdb=" O ALA c 154 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU c 136 " --> pdb=" O PRO c 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG c 145 " --> pdb=" O TYR c 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR c 134 " --> pdb=" O ARG c 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG c 147 " --> pdb=" O VAL c 132 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL c 132 " --> pdb=" O ARG c 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE c 149 " --> pdb=" O LEU c 130 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU c 130 " --> pdb=" O ILE c 149 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA c 151 " --> pdb=" O LYS c 128 " (cutoff:3.500A) removed outlier: 18.323A pdb=" N ALA c 124 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 13.858A pdb=" N GLN d 47 " --> pdb=" O ALA c 124 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ARG c 126 " --> pdb=" O TYR d 45 " (cutoff:3.500A) removed outlier: 8.871A pdb=" N TYR d 45 " --> pdb=" O ARG c 126 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N LYS c 128 " --> pdb=" O THR d 43 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU c 130 " --> pdb=" O TYR d 41 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N SER d 36 " --> pdb=" O LEU d 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU d 70 " --> pdb=" O SER d 36 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLN d 38 " --> pdb=" O LEU d 68 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU d 68 " --> pdb=" O GLN d 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP d 40 " --> pdb=" O ALA d 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA d 66 " --> pdb=" O ASP d 40 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLN d 42 " --> pdb=" O LYS d 64 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN d 62 " --> pdb=" O ASP d 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN d 46 " --> pdb=" O TYR d 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR d 60 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ALA d 66 " --> pdb=" O ALA d 154 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N LEU d 136 " --> pdb=" O PRO d 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG d 145 " --> pdb=" O TYR d 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR d 134 " --> pdb=" O ARG d 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG d 147 " --> pdb=" O VAL d 132 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL d 132 " --> pdb=" O ARG d 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE d 149 " --> pdb=" O LEU d 130 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU d 130 " --> pdb=" O ILE d 149 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ALA d 151 " --> pdb=" O LYS d 128 " (cutoff:3.500A) removed outlier: 18.300A pdb=" N ALA d 124 " --> pdb=" O GLN e 47 " (cutoff:3.500A) removed outlier: 13.832A pdb=" N GLN e 47 " --> pdb=" O ALA d 124 " (cutoff:3.500A) removed outlier: 10.867A pdb=" N ARG d 126 " --> pdb=" O TYR e 45 " (cutoff:3.500A) removed outlier: 8.846A pdb=" N TYR e 45 " --> pdb=" O ARG d 126 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N LYS d 128 " --> pdb=" O THR e 43 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU d 130 " --> pdb=" O TYR e 41 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N SER e 36 " --> pdb=" O LEU e 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU e 70 " --> pdb=" O SER e 36 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLN e 38 " --> pdb=" O LEU e 68 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU e 68 " --> pdb=" O GLN e 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP e 40 " --> pdb=" O ALA e 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA e 66 " --> pdb=" O ASP e 40 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN e 42 " --> pdb=" O LYS e 64 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN e 62 " --> pdb=" O ASP e 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN e 46 " --> pdb=" O TYR e 60 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N TYR e 60 " --> pdb=" O GLN e 46 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ALA e 66 " --> pdb=" O ALA e 154 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU e 136 " --> pdb=" O PRO e 143 " (cutoff:3.500A) removed outlier: 7.407A pdb=" N ARG e 145 " --> pdb=" O TYR e 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR e 134 " --> pdb=" O ARG e 145 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ARG e 147 " --> pdb=" O VAL e 132 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL e 132 " --> pdb=" O ARG e 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE e 149 " --> pdb=" O LEU e 130 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU e 130 " --> pdb=" O ILE e 149 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA e 151 " --> pdb=" O LYS e 128 " (cutoff:3.500A) removed outlier: 18.328A pdb=" N ALA e 124 " --> pdb=" O GLN f 47 " (cutoff:3.500A) removed outlier: 13.864A pdb=" N GLN f 47 " --> pdb=" O ALA e 124 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ARG e 126 " --> pdb=" O TYR f 45 " (cutoff:3.500A) removed outlier: 8.875A pdb=" N TYR f 45 " --> pdb=" O ARG e 126 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N LYS e 128 " --> pdb=" O THR f 43 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU e 130 " --> pdb=" O TYR f 41 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N SER f 36 " --> pdb=" O LEU f 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU f 70 " --> pdb=" O SER f 36 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLN f 38 " --> pdb=" O LEU f 68 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU f 68 " --> pdb=" O GLN f 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP f 40 " --> pdb=" O ALA f 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA f 66 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN f 42 " --> pdb=" O LYS f 64 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN f 62 " --> pdb=" O ASP f 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN f 46 " --> pdb=" O TYR f 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR f 60 " --> pdb=" O GLN f 46 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ALA f 66 " --> pdb=" O ALA f 154 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU f 136 " --> pdb=" O PRO f 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG f 145 " --> pdb=" O TYR f 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR f 134 " --> pdb=" O ARG f 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG f 147 " --> pdb=" O VAL f 132 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL f 132 " --> pdb=" O ARG f 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE f 149 " --> pdb=" O LEU f 130 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU f 130 " --> pdb=" O ILE f 149 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA f 151 " --> pdb=" O LYS f 128 " (cutoff:3.500A) removed outlier: 18.322A pdb=" N ALA f 124 " --> pdb=" O GLN g 47 " (cutoff:3.500A) removed outlier: 13.858A pdb=" N GLN g 47 " --> pdb=" O ALA f 124 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ARG f 126 " --> pdb=" O TYR g 45 " (cutoff:3.500A) removed outlier: 8.870A pdb=" N TYR g 45 " --> pdb=" O ARG f 126 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N LYS f 128 " --> pdb=" O THR g 43 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU f 130 " --> pdb=" O TYR g 41 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N SER g 36 " --> pdb=" O LEU g 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU g 70 " --> pdb=" O SER g 36 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN g 38 " --> pdb=" O LEU g 68 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU g 68 " --> pdb=" O GLN g 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP g 40 " --> pdb=" O ALA g 66 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ALA g 66 " --> pdb=" O ASP g 40 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLN g 42 " --> pdb=" O LYS g 64 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN g 62 " --> pdb=" O ASP g 44 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N GLN g 46 " --> pdb=" O TYR g 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR g 60 " --> pdb=" O GLN g 46 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ALA g 66 " --> pdb=" O ALA g 154 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU g 136 " --> pdb=" O PRO g 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG g 145 " --> pdb=" O TYR g 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR g 134 " --> pdb=" O ARG g 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG g 147 " --> pdb=" O VAL g 132 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL g 132 " --> pdb=" O ARG g 147 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N ILE g 149 " --> pdb=" O LEU g 130 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU g 130 " --> pdb=" O ILE g 149 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA g 151 " --> pdb=" O LYS g 128 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ALA g 15 " --> pdb=" O ALA g 25 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'c' and resid 24 through 26 removed outlier: 6.110A pdb=" N ALA c 15 " --> pdb=" O ALA c 25 " (cutoff:3.500A) removed outlier: 18.323A pdb=" N ALA c 124 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 13.858A pdb=" N GLN d 47 " --> pdb=" O ALA c 124 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ARG c 126 " --> pdb=" O TYR d 45 " (cutoff:3.500A) removed outlier: 8.871A pdb=" N TYR d 45 " --> pdb=" O ARG c 126 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N LYS c 128 " --> pdb=" O THR d 43 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU c 130 " --> pdb=" O TYR d 41 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N SER d 36 " --> pdb=" O LEU d 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU d 70 " --> pdb=" O SER d 36 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLN d 38 " --> pdb=" O LEU d 68 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU d 68 " --> pdb=" O GLN d 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP d 40 " --> pdb=" O ALA d 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA d 66 " --> pdb=" O ASP d 40 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLN d 42 " --> pdb=" O LYS d 64 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN d 62 " --> pdb=" O ASP d 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN d 46 " --> pdb=" O TYR d 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR d 60 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ALA d 66 " --> pdb=" O ALA d 154 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N LEU d 136 " --> pdb=" O PRO d 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG d 145 " --> pdb=" O TYR d 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR d 134 " --> pdb=" O ARG d 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG d 147 " --> pdb=" O VAL d 132 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL d 132 " --> pdb=" O ARG d 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE d 149 " --> pdb=" O LEU d 130 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LEU d 130 " --> pdb=" O ILE d 149 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ALA d 151 " --> pdb=" O LYS d 128 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ALA d 15 " --> pdb=" O ALA d 25 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'e' and resid 24 through 26 removed outlier: 6.109A pdb=" N ALA e 15 " --> pdb=" O ALA e 25 " (cutoff:3.500A) removed outlier: 18.328A pdb=" N ALA e 124 " --> pdb=" O GLN f 47 " (cutoff:3.500A) removed outlier: 13.864A pdb=" N GLN f 47 " --> pdb=" O ALA e 124 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ARG e 126 " --> pdb=" O TYR f 45 " (cutoff:3.500A) removed outlier: 8.875A pdb=" N TYR f 45 " --> pdb=" O ARG e 126 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N LYS e 128 " --> pdb=" O THR f 43 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU e 130 " --> pdb=" O TYR f 41 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N SER f 36 " --> pdb=" O LEU f 70 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N LEU f 70 " --> pdb=" O SER f 36 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLN f 38 " --> pdb=" O LEU f 68 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU f 68 " --> pdb=" O GLN f 38 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N ASP f 40 " --> pdb=" O ALA f 66 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA f 66 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLN f 42 " --> pdb=" O LYS f 64 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN f 62 " --> pdb=" O ASP f 44 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N GLN f 46 " --> pdb=" O TYR f 60 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR f 60 " --> pdb=" O GLN f 46 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ALA f 66 " --> pdb=" O ALA f 154 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LEU f 136 " --> pdb=" O PRO f 143 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ARG f 145 " --> pdb=" O TYR f 134 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N TYR f 134 " --> pdb=" O ARG f 145 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ARG f 147 " --> pdb=" O VAL f 132 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N VAL f 132 " --> pdb=" O ARG f 147 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE f 149 " --> pdb=" O LEU f 130 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU f 130 " --> pdb=" O ILE f 149 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ALA f 151 " --> pdb=" O LYS f 128 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ALA f 15 " --> pdb=" O ALA f 25 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'b' and resid 172 through 176 Processing sheet with id=AP3, first strand: chain 'c' and resid 172 through 176 Processing sheet with id=AP4, first strand: chain 'd' and resid 172 through 176 Processing sheet with id=AP5, first strand: chain 'e' and resid 172 through 176 Processing sheet with id=AP6, first strand: chain 'f' and resid 172 through 176 Processing sheet with id=AP7, first strand: chain 'g' and resid 172 through 176 Processing sheet with id=AP8, first strand: chain 'h' and resid 46 through 49 removed outlier: 3.621A pdb=" N ILE h 47 " --> pdb=" O LEU h 85 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N VAL h 31 " --> pdb=" O VAL h 105 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'h' and resid 127 through 130 Processing sheet with id=AQ1, first strand: chain 'h' and resid 161 through 163 Processing sheet with id=AQ2, first strand: chain 'h' and resid 225 through 228 Processing sheet with id=AQ3, first strand: chain 'h' and resid 309 through 312 removed outlier: 3.535A pdb=" N PHE h 310 " --> pdb=" O GLY h 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS h 332 " --> pdb=" O GLN h 312 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU h 335 " --> pdb=" O THR y 435 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N GLU t 13 " --> pdb=" O PHE y 434 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'i' and resid 46 through 49 removed outlier: 3.622A pdb=" N ILE i 47 " --> pdb=" O LEU i 85 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N VAL i 31 " --> pdb=" O VAL i 105 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'i' and resid 127 through 130 Processing sheet with id=AQ6, first strand: chain 'i' and resid 161 through 163 Processing sheet with id=AQ7, first strand: chain 'i' and resid 225 through 228 Processing sheet with id=AQ8, first strand: chain 'i' and resid 309 through 312 removed outlier: 3.535A pdb=" N PHE i 310 " --> pdb=" O GLY i 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS i 332 " --> pdb=" O GLN i 312 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU i 335 " --> pdb=" O THR x 435 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'j' and resid 46 through 49 removed outlier: 3.621A pdb=" N ILE j 47 " --> pdb=" O LEU j 85 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N VAL j 31 " --> pdb=" O VAL j 105 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'j' and resid 127 through 130 Processing sheet with id=AR2, first strand: chain 'j' and resid 161 through 163 Processing sheet with id=AR3, first strand: chain 'j' and resid 225 through 228 Processing sheet with id=AR4, first strand: chain 'j' and resid 309 through 312 removed outlier: 3.535A pdb=" N PHE j 310 " --> pdb=" O GLY j 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS j 332 " --> pdb=" O GLN j 312 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N MET j 329 " --> pdb=" O ILE w 431 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N GLN w 433 " --> pdb=" O MET j 329 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N VAL j 331 " --> pdb=" O GLN w 433 " (cutoff:3.500A) removed outlier: 7.036A pdb=" N THR w 435 " --> pdb=" O VAL j 331 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N VAL j 333 " --> pdb=" O THR w 435 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'k' and resid 46 through 49 removed outlier: 3.622A pdb=" N ILE k 47 " --> pdb=" O LEU k 85 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N VAL k 31 " --> pdb=" O VAL k 105 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'k' and resid 127 through 130 Processing sheet with id=AR7, first strand: chain 'k' and resid 161 through 163 Processing sheet with id=AR8, first strand: chain 'k' and resid 225 through 228 Processing sheet with id=AR9, first strand: chain 'k' and resid 309 through 312 removed outlier: 3.536A pdb=" N PHE k 310 " --> pdb=" O GLY k 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS k 332 " --> pdb=" O GLN k 312 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N MET k 329 " --> pdb=" O ILE v 431 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N GLN v 433 " --> pdb=" O MET k 329 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL k 331 " --> pdb=" O GLN v 433 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N THR v 435 " --> pdb=" O VAL k 331 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N VAL k 333 " --> pdb=" O THR v 435 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'l' and resid 46 through 49 removed outlier: 3.622A pdb=" N ILE l 47 " --> pdb=" O LEU l 85 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N VAL l 31 " --> pdb=" O VAL l 105 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'l' and resid 127 through 130 Processing sheet with id=AS3, first strand: chain 'l' and resid 161 through 163 Processing sheet with id=AS4, first strand: chain 'l' and resid 225 through 228 Processing sheet with id=AS5, first strand: chain 'l' and resid 309 through 312 removed outlier: 3.535A pdb=" N PHE l 310 " --> pdb=" O GLY l 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS l 332 " --> pdb=" O GLN l 312 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU l 335 " --> pdb=" O THR u 435 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'm' and resid 46 through 49 removed outlier: 3.622A pdb=" N ILE m 47 " --> pdb=" O LEU m 85 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N VAL m 31 " --> pdb=" O VAL m 105 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'm' and resid 127 through 130 Processing sheet with id=AS8, first strand: chain 'm' and resid 161 through 163 Processing sheet with id=AS9, first strand: chain 'm' and resid 225 through 228 Processing sheet with id=AT1, first strand: chain 'm' and resid 309 through 312 removed outlier: 3.535A pdb=" N PHE m 310 " --> pdb=" O GLY m 334 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS m 332 " --> pdb=" O GLN m 312 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU m 335 " --> pdb=" O THR t 435 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'n' and resid 23 through 24 removed outlier: 3.870A pdb=" N PHE n 17 " --> pdb=" O ASP n 24 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ALA n 94 " --> pdb=" O ASN n 115 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN n 115 " --> pdb=" O ALA n 94 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N SER n 109 " --> pdb=" O LEU n 100 " (cutoff:3.500A) removed outlier: 16.897A pdb=" N ASN n 115 " --> pdb=" O GLN o 44 " (cutoff:3.500A) removed outlier: 12.443A pdb=" N GLN o 44 " --> pdb=" O ASN n 115 " (cutoff:3.500A) removed outlier: 11.796A pdb=" N LEU n 117 " --> pdb=" O VAL o 42 " (cutoff:3.500A) removed outlier: 9.257A pdb=" N VAL o 42 " --> pdb=" O LEU n 117 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N VAL n 119 " --> pdb=" O LEU o 40 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LYS o 60 " --> pdb=" O GLN o 41 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR o 43 " --> pdb=" O ALA o 58 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ALA o 58 " --> pdb=" O THR o 43 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'n' and resid 144 through 149 removed outlier: 3.664A pdb=" N ASP n 144 " --> pdb=" O SER n 114 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU n 139 " --> pdb=" O VAL n 119 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TRP n 121 " --> pdb=" O THR n 137 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR n 137 " --> pdb=" O TRP n 121 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'n' and resid 56 through 63 removed outlier: 5.281A pdb=" N ALA n 58 " --> pdb=" O THR n 43 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N THR n 43 " --> pdb=" O ALA n 58 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LYS n 60 " --> pdb=" O GLN n 41 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N VAL s 119 " --> pdb=" O LEU n 40 " (cutoff:3.500A) removed outlier: 9.202A pdb=" N VAL n 42 " --> pdb=" O LEU s 117 " (cutoff:3.500A) removed outlier: 11.742A pdb=" N LEU s 117 " --> pdb=" O VAL n 42 " (cutoff:3.500A) removed outlier: 12.401A pdb=" N GLN n 44 " --> pdb=" O ASN s 115 " (cutoff:3.500A) removed outlier: 16.867A pdb=" N ASN s 115 " --> pdb=" O GLN n 44 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER s 109 " --> pdb=" O LEU s 100 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ASN s 115 " --> pdb=" O ALA s 94 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N ALA s 94 " --> pdb=" O ASN s 115 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N PHE s 17 " --> pdb=" O ASP s 24 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'r' and resid 126 through 127 removed outlier: 6.793A pdb=" N THR s 137 " --> pdb=" O TRP s 121 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TRP s 121 " --> pdb=" O THR s 137 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU s 139 " --> pdb=" O VAL s 119 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP s 144 " --> pdb=" O SER s 114 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'n' and resid 126 through 127 removed outlier: 6.794A pdb=" N THR o 137 " --> pdb=" O TRP o 121 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TRP o 121 " --> pdb=" O THR o 137 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU o 139 " --> pdb=" O VAL o 119 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP o 144 " --> pdb=" O SER o 114 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'o' and resid 23 through 24 removed outlier: 3.870A pdb=" N PHE o 17 " --> pdb=" O ASP o 24 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ALA o 94 " --> pdb=" O ASN o 115 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN o 115 " --> pdb=" O ALA o 94 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER o 109 " --> pdb=" O LEU o 100 " (cutoff:3.500A) removed outlier: 16.901A pdb=" N ASN o 115 " --> pdb=" O GLN p 44 " (cutoff:3.500A) removed outlier: 12.438A pdb=" N GLN p 44 " --> pdb=" O ASN o 115 " (cutoff:3.500A) removed outlier: 11.783A pdb=" N LEU o 117 " --> pdb=" O VAL p 42 " (cutoff:3.500A) removed outlier: 9.239A pdb=" N VAL p 42 " --> pdb=" O LEU o 117 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N VAL o 119 " --> pdb=" O LEU p 40 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS p 60 " --> pdb=" O GLN p 41 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR p 43 " --> pdb=" O ALA p 58 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ALA p 58 " --> pdb=" O THR p 43 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'o' and resid 126 through 127 removed outlier: 6.792A pdb=" N THR p 137 " --> pdb=" O TRP p 121 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TRP p 121 " --> pdb=" O THR p 137 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU p 139 " --> pdb=" O VAL p 119 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP p 144 " --> pdb=" O SER p 114 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'p' and resid 23 through 24 removed outlier: 3.870A pdb=" N PHE p 17 " --> pdb=" O ASP p 24 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N ALA p 94 " --> pdb=" O ASN p 115 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN p 115 " --> pdb=" O ALA p 94 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N SER p 109 " --> pdb=" O LEU p 100 " (cutoff:3.500A) removed outlier: 16.910A pdb=" N ASN p 115 " --> pdb=" O GLN q 44 " (cutoff:3.500A) removed outlier: 12.447A pdb=" N GLN q 44 " --> pdb=" O ASN p 115 " (cutoff:3.500A) removed outlier: 11.790A pdb=" N LEU p 117 " --> pdb=" O VAL q 42 " (cutoff:3.500A) removed outlier: 9.247A pdb=" N VAL q 42 " --> pdb=" O LEU p 117 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N VAL p 119 " --> pdb=" O LEU q 40 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS q 60 " --> pdb=" O GLN q 41 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR q 43 " --> pdb=" O ALA q 58 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ALA q 58 " --> pdb=" O THR q 43 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'p' and resid 126 through 127 removed outlier: 6.793A pdb=" N THR q 137 " --> pdb=" O TRP q 121 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N TRP q 121 " --> pdb=" O THR q 137 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU q 139 " --> pdb=" O VAL q 119 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP q 144 " --> pdb=" O SER q 114 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'q' and resid 23 through 24 removed outlier: 3.870A pdb=" N PHE q 17 " --> pdb=" O ASP q 24 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ALA q 94 " --> pdb=" O ASN q 115 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ASN q 115 " --> pdb=" O ALA q 94 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER q 109 " --> pdb=" O LEU q 100 " (cutoff:3.500A) removed outlier: 16.938A pdb=" N ASN q 115 " --> pdb=" O GLN r 44 " (cutoff:3.500A) removed outlier: 12.472A pdb=" N GLN r 44 " --> pdb=" O ASN q 115 " (cutoff:3.500A) removed outlier: 11.811A pdb=" N LEU q 117 " --> pdb=" O VAL r 42 " (cutoff:3.500A) removed outlier: 9.262A pdb=" N VAL r 42 " --> pdb=" O LEU q 117 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N VAL q 119 " --> pdb=" O LEU r 40 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS r 60 " --> pdb=" O GLN r 41 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR r 43 " --> pdb=" O ALA r 58 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N ALA r 58 " --> pdb=" O THR r 43 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'q' and resid 126 through 127 removed outlier: 6.792A pdb=" N THR r 137 " --> pdb=" O TRP r 121 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N TRP r 121 " --> pdb=" O THR r 137 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU r 139 " --> pdb=" O VAL r 119 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP r 144 " --> pdb=" O SER r 114 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'r' and resid 23 through 24 removed outlier: 3.870A pdb=" N PHE r 17 " --> pdb=" O ASP r 24 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ALA r 94 " --> pdb=" O ASN r 115 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ASN r 115 " --> pdb=" O ALA r 94 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N SER r 109 " --> pdb=" O LEU r 100 " (cutoff:3.500A) removed outlier: 16.897A pdb=" N ASN r 115 " --> pdb=" O GLN s 44 " (cutoff:3.500A) removed outlier: 12.434A pdb=" N GLN s 44 " --> pdb=" O ASN r 115 " (cutoff:3.500A) removed outlier: 11.777A pdb=" N LEU r 117 " --> pdb=" O VAL s 42 " (cutoff:3.500A) removed outlier: 9.234A pdb=" N VAL s 42 " --> pdb=" O LEU r 117 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N VAL r 119 " --> pdb=" O LEU s 40 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LYS s 60 " --> pdb=" O GLN s 41 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N THR s 43 " --> pdb=" O ALA s 58 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ALA s 58 " --> pdb=" O THR s 43 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain '1' and resid 26 through 27 removed outlier: 6.148A pdb=" N LYS 1 92 " --> pdb=" O ASN 1 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN 1 114 " --> pdb=" O LYS 1 92 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N MET 1 108 " --> pdb=" O LEU 1 98 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N MET 1 140 " --> pdb=" O PRO 1 117 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER 1 119 " --> pdb=" O THR 1 138 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR 1 138 " --> pdb=" O SER 1 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR 1 62 " --> pdb=" O ALA 1 141 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain '1' and resid 144 through 148 Processing sheet with id=AU7, first strand: chain '1' and resid 37 through 38 removed outlier: 6.025A pdb=" N MET 2 140 " --> pdb=" O PRO 2 117 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER 2 119 " --> pdb=" O THR 2 138 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR 2 138 " --> pdb=" O SER 2 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR 2 62 " --> pdb=" O ALA 2 141 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain '2' and resid 26 through 27 removed outlier: 6.148A pdb=" N LYS 2 92 " --> pdb=" O ASN 2 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN 2 114 " --> pdb=" O LYS 2 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET 2 108 " --> pdb=" O LEU 2 98 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain '1' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP 1 41 " --> pdb=" O GLY 1 57 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain '2' and resid 37 through 38 Processing sheet with id=AV2, first strand: chain '3' and resid 26 through 27 removed outlier: 6.149A pdb=" N LYS 3 92 " --> pdb=" O ASN 3 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN 3 114 " --> pdb=" O LYS 3 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET 3 108 " --> pdb=" O LEU 3 98 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N MET 3 140 " --> pdb=" O PRO 3 117 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N SER 3 119 " --> pdb=" O THR 3 138 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR 3 138 " --> pdb=" O SER 3 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR 3 62 " --> pdb=" O ALA 3 141 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain '2' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP 2 41 " --> pdb=" O GLY 2 57 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain '3' and resid 37 through 38 removed outlier: 6.023A pdb=" N MET 4 140 " --> pdb=" O PRO 4 117 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER 4 119 " --> pdb=" O THR 4 138 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR 4 138 " --> pdb=" O SER 4 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR 4 62 " --> pdb=" O ALA 4 141 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain '4' and resid 26 through 27 removed outlier: 6.149A pdb=" N LYS 4 92 " --> pdb=" O ASN 4 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN 4 114 " --> pdb=" O LYS 4 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET 4 108 " --> pdb=" O LEU 4 98 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain '3' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP 3 41 " --> pdb=" O GLY 3 57 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain '4' and resid 37 through 38 removed outlier: 6.024A pdb=" N MET 5 140 " --> pdb=" O PRO 5 117 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER 5 119 " --> pdb=" O THR 5 138 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR 5 138 " --> pdb=" O SER 5 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR 5 62 " --> pdb=" O ALA 5 141 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain '5' and resid 26 through 27 removed outlier: 6.149A pdb=" N LYS 5 92 " --> pdb=" O ASN 5 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN 5 114 " --> pdb=" O LYS 5 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET 5 108 " --> pdb=" O LEU 5 98 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain '4' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP 4 41 " --> pdb=" O GLY 4 57 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain '5' and resid 37 through 38 removed outlier: 6.024A pdb=" N MET z 140 " --> pdb=" O PRO z 117 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER z 119 " --> pdb=" O THR z 138 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR z 138 " --> pdb=" O SER z 119 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR z 62 " --> pdb=" O ALA z 141 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'z' and resid 26 through 27 removed outlier: 6.149A pdb=" N LYS z 92 " --> pdb=" O ASN z 114 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN z 114 " --> pdb=" O LYS z 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET z 108 " --> pdb=" O LEU z 98 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain '5' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP 5 41 " --> pdb=" O GLY 5 57 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 't' and resid 31 through 34 Processing sheet with id=AW5, first strand: chain 't' and resid 66 through 69 Processing sheet with id=AW6, first strand: chain 't' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR t 191 " --> pdb=" O ALA t 171 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N ASN t 307 " --> pdb=" O ALA t 188 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N ALA t 190 " --> pdb=" O ASN t 307 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N ILE t 309 " --> pdb=" O ALA t 190 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 't' and resid 254 through 255 removed outlier: 5.738A pdb=" N GLU t 196 " --> pdb=" O GLY t 287 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 't' and resid 395 through 398 Processing sheet with id=AW9, first strand: chain 'u' and resid 31 through 34 Processing sheet with id=AX1, first strand: chain 'u' and resid 66 through 69 Processing sheet with id=AX2, first strand: chain 'u' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR u 191 " --> pdb=" O ALA u 171 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N ASN u 307 " --> pdb=" O ALA u 188 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ALA u 190 " --> pdb=" O ASN u 307 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N ILE u 309 " --> pdb=" O ALA u 190 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'u' and resid 254 through 255 removed outlier: 5.738A pdb=" N GLU u 196 " --> pdb=" O GLY u 287 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'u' and resid 395 through 398 Processing sheet with id=AX5, first strand: chain 'v' and resid 31 through 34 Processing sheet with id=AX6, first strand: chain 'v' and resid 66 through 69 Processing sheet with id=AX7, first strand: chain 'v' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR v 191 " --> pdb=" O ALA v 171 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N ASN v 307 " --> pdb=" O ALA v 188 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ALA v 190 " --> pdb=" O ASN v 307 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N ILE v 309 " --> pdb=" O ALA v 190 " (cutoff:3.500A) Processing sheet with id=AX8, first strand: chain 'v' and resid 254 through 255 removed outlier: 5.739A pdb=" N GLU v 196 " --> pdb=" O GLY v 287 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'v' and resid 395 through 398 Processing sheet with id=AY1, first strand: chain 'w' and resid 31 through 34 Processing sheet with id=AY2, first strand: chain 'w' and resid 66 through 69 Processing sheet with id=AY3, first strand: chain 'w' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR w 191 " --> pdb=" O ALA w 171 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N ASN w 307 " --> pdb=" O ALA w 188 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ALA w 190 " --> pdb=" O ASN w 307 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N ILE w 309 " --> pdb=" O ALA w 190 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'w' and resid 254 through 255 removed outlier: 5.739A pdb=" N GLU w 196 " --> pdb=" O GLY w 287 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'w' and resid 395 through 398 Processing sheet with id=AY6, first strand: chain 'x' and resid 31 through 34 Processing sheet with id=AY7, first strand: chain 'x' and resid 66 through 69 Processing sheet with id=AY8, first strand: chain 'x' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR x 191 " --> pdb=" O ALA x 171 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N ASN x 307 " --> pdb=" O ALA x 188 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ALA x 190 " --> pdb=" O ASN x 307 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N ILE x 309 " --> pdb=" O ALA x 190 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'x' and resid 254 through 255 removed outlier: 5.738A pdb=" N GLU x 196 " --> pdb=" O GLY x 287 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'x' and resid 395 through 398 Processing sheet with id=AZ2, first strand: chain 'y' and resid 31 through 34 Processing sheet with id=AZ3, first strand: chain 'y' and resid 66 through 69 Processing sheet with id=AZ4, first strand: chain 'y' and resid 138 through 139 removed outlier: 3.529A pdb=" N TYR y 191 " --> pdb=" O ALA y 171 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N ASN y 307 " --> pdb=" O ALA y 188 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ALA y 190 " --> pdb=" O ASN y 307 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N ILE y 309 " --> pdb=" O ALA y 190 " (cutoff:3.500A) Processing sheet with id=AZ5, first strand: chain 'y' and resid 254 through 255 removed outlier: 5.738A pdb=" N GLU y 196 " --> pdb=" O GLY y 287 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'y' and resid 395 through 398 Processing sheet with id=AZ7, first strand: chain 'z' and resid 40 through 46 removed outlier: 5.147A pdb=" N ASP z 41 " --> pdb=" O GLY z 57 " (cutoff:3.500A) 4418 hydrogen bonds defined for protein. 12411 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: 112.64 Time building geometry restraints manager: 50.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 49099 1.34 - 1.46: 35311 1.46 - 1.58: 67882 1.58 - 1.71: 6 1.71 - 1.83: 876 Bond restraints: 153174 Sorted by residual: bond pdb=" C GLN P 546 " pdb=" N PRO P 547 " ideal model delta sigma weight residual 1.336 1.371 -0.035 1.23e-02 6.61e+03 8.15e+00 bond pdb=" C GLN T 546 " pdb=" N PRO T 547 " ideal model delta sigma weight residual 1.336 1.370 -0.035 1.23e-02 6.61e+03 8.01e+00 bond pdb=" C GLN Q 546 " pdb=" N PRO Q 547 " ideal model delta sigma weight residual 1.336 1.370 -0.034 1.23e-02 6.61e+03 7.78e+00 bond pdb=" C GLN S 546 " pdb=" N PRO S 547 " ideal model delta sigma weight residual 1.336 1.370 -0.034 1.23e-02 6.61e+03 7.77e+00 bond pdb=" C GLN U 546 " pdb=" N PRO U 547 " ideal model delta sigma weight residual 1.336 1.370 -0.034 1.23e-02 6.61e+03 7.74e+00 ... (remaining 153169 not shown) Histogram of bond angle deviations from ideal: 97.14 - 104.62: 2811 104.62 - 112.10: 72666 112.10 - 119.58: 54958 119.58 - 127.06: 75905 127.06 - 134.54: 2232 Bond angle restraints: 208572 Sorted by residual: angle pdb=" CA GLU X 172 " pdb=" CB GLU X 172 " pdb=" CG GLU X 172 " ideal model delta sigma weight residual 114.10 129.45 -15.35 2.00e+00 2.50e-01 5.89e+01 angle pdb=" CA GLU W 172 " pdb=" CB GLU W 172 " pdb=" CG GLU W 172 " ideal model delta sigma weight residual 114.10 129.43 -15.33 2.00e+00 2.50e-01 5.88e+01 angle pdb=" CA GLU Z 172 " pdb=" CB GLU Z 172 " pdb=" CG GLU Z 172 " ideal model delta sigma weight residual 114.10 129.41 -15.31 2.00e+00 2.50e-01 5.86e+01 angle pdb=" CA GLU Y 172 " pdb=" CB GLU Y 172 " pdb=" CG GLU Y 172 " ideal model delta sigma weight residual 114.10 129.40 -15.30 2.00e+00 2.50e-01 5.85e+01 angle pdb=" CA GLU V 172 " pdb=" CB GLU V 172 " pdb=" CG GLU V 172 " ideal model delta sigma weight residual 114.10 129.40 -15.30 2.00e+00 2.50e-01 5.85e+01 ... (remaining 208567 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 80507 17.98 - 35.96: 8566 35.96 - 53.94: 1773 53.94 - 71.92: 444 71.92 - 89.90: 204 Dihedral angle restraints: 91494 sinusoidal: 35940 harmonic: 55554 Sorted by residual: dihedral pdb=" CA LEU Q 794 " pdb=" C LEU Q 794 " pdb=" N ALA Q 795 " pdb=" CA ALA Q 795 " ideal model delta harmonic sigma weight residual -180.00 -119.55 -60.45 0 5.00e+00 4.00e-02 1.46e+02 dihedral pdb=" CA LEU U 794 " pdb=" C LEU U 794 " pdb=" N ALA U 795 " pdb=" CA ALA U 795 " ideal model delta harmonic sigma weight residual -180.00 -119.59 -60.41 0 5.00e+00 4.00e-02 1.46e+02 dihedral pdb=" CA LEU R 794 " pdb=" C LEU R 794 " pdb=" N ALA R 795 " pdb=" CA ALA R 795 " ideal model delta harmonic sigma weight residual -180.00 -119.60 -60.40 0 5.00e+00 4.00e-02 1.46e+02 ... (remaining 91491 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 20674 0.092 - 0.183: 2543 0.183 - 0.275: 135 0.275 - 0.367: 12 0.367 - 0.458: 12 Chirality restraints: 23376 Sorted by residual: chirality pdb=" CG LEU K 195 " pdb=" CB LEU K 195 " pdb=" CD1 LEU K 195 " pdb=" CD2 LEU K 195 " both_signs ideal model delta sigma weight residual False -2.59 -2.13 -0.46 2.00e-01 2.50e+01 5.25e+00 chirality pdb=" CG LEU O 195 " pdb=" CB LEU O 195 " pdb=" CD1 LEU O 195 " pdb=" CD2 LEU O 195 " both_signs ideal model delta sigma weight residual False -2.59 -2.13 -0.46 2.00e-01 2.50e+01 5.24e+00 chirality pdb=" CG LEU M 195 " pdb=" CB LEU M 195 " pdb=" CD1 LEU M 195 " pdb=" CD2 LEU M 195 " both_signs ideal model delta sigma weight residual False -2.59 -2.13 -0.46 2.00e-01 2.50e+01 5.23e+00 ... (remaining 23373 not shown) Planarity restraints: 27126 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU o 148 " 0.032 2.00e-02 2.50e+03 6.30e-02 3.97e+01 pdb=" C LEU o 148 " -0.109 2.00e-02 2.50e+03 pdb=" O LEU o 148 " 0.042 2.00e-02 2.50e+03 pdb=" N GLY o 149 " 0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU q 148 " 0.032 2.00e-02 2.50e+03 6.29e-02 3.95e+01 pdb=" C LEU q 148 " -0.109 2.00e-02 2.50e+03 pdb=" O LEU q 148 " 0.042 2.00e-02 2.50e+03 pdb=" N GLY q 149 " 0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU r 148 " -0.032 2.00e-02 2.50e+03 6.28e-02 3.94e+01 pdb=" C LEU r 148 " 0.109 2.00e-02 2.50e+03 pdb=" O LEU r 148 " -0.042 2.00e-02 2.50e+03 pdb=" N GLY r 149 " -0.035 2.00e-02 2.50e+03 ... (remaining 27123 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 15008 2.74 - 3.28: 137803 3.28 - 3.82: 240480 3.82 - 4.36: 283492 4.36 - 4.90: 492891 Nonbonded interactions: 1169674 Sorted by model distance: nonbonded pdb=" O THR S 529 " pdb=" OG1 THR S 529 " model vdw 2.196 2.440 nonbonded pdb=" O THR P 529 " pdb=" OG1 THR P 529 " model vdw 2.196 2.440 nonbonded pdb=" O THR Q 529 " pdb=" OG1 THR Q 529 " model vdw 2.197 2.440 nonbonded pdb=" O THR U 529 " pdb=" OG1 THR U 529 " model vdw 2.197 2.440 nonbonded pdb=" O THR T 529 " pdb=" OG1 THR T 529 " model vdw 2.197 2.440 ... (remaining 1169669 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain 'z' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } ncs_group { reference = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' } ncs_group { reference = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' } ncs_group { reference = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' } ncs_group { reference = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' } ncs_group { reference = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' } ncs_group { reference = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.160 Extract box with map and model: 14.080 Check model and map are aligned: 1.430 Set scattering table: 0.990 Process input model: 358.370 Find NCS groups from input model: 8.060 Set up NCS constraints: 2.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.040 Load rotamer database and sin/cos tables:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 391.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 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 : 0.007 0.106 153174 Z= 0.477 Angle : 1.085 15.355 208572 Z= 0.606 Chirality : 0.059 0.458 23376 Planarity : 0.007 0.080 27126 Dihedral : 16.269 89.902 55614 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.54 % Favored : 93.34 % Rotamer: Outliers : 2.74 % Allowed : 10.61 % Favored : 86.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.17 % 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: -4.63 (0.05), residues: 18816 helix: -4.53 (0.03), residues: 5076 sheet: -2.06 (0.08), residues: 3102 loop : -2.67 (0.05), residues: 10638 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.002 TRP d 112 HIS 0.007 0.002 HIS O 105 PHE 0.027 0.003 PHE l 129 TYR 0.023 0.002 TYR Q 256 ARG 0.028 0.001 ARG J 558 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4562 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 4124 time to evaluate : 12.534 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 38 SER cc_start: 0.9190 (t) cc_final: 0.8768 (t) REVERT: E 113 MET cc_start: 0.8332 (mtt) cc_final: 0.7878 (mtm) REVERT: F 38 SER cc_start: 0.9372 (t) cc_final: 0.9167 (t) REVERT: G 113 MET cc_start: 0.8239 (mtt) cc_final: 0.7914 (mtt) REVERT: H 75 GLU cc_start: 0.7730 (tt0) cc_final: 0.7501 (tt0) REVERT: H 113 MET cc_start: 0.8453 (mtt) cc_final: 0.8040 (mtm) REVERT: J 6 LEU cc_start: 0.8105 (tt) cc_final: 0.7393 (tp) REVERT: J 13 LEU cc_start: 0.6874 (OUTLIER) cc_final: 0.6473 (mt) REVERT: J 368 TYR cc_start: 0.8300 (t80) cc_final: 0.7845 (t80) REVERT: J 427 VAL cc_start: 0.4834 (OUTLIER) cc_final: 0.4574 (m) REVERT: J 457 ASN cc_start: 0.7147 (t0) cc_final: 0.6871 (t0) REVERT: J 536 THR cc_start: 0.7802 (OUTLIER) cc_final: 0.7043 (p) REVERT: J 594 MET cc_start: 0.7189 (mtt) cc_final: 0.6955 (mtt) REVERT: J 654 GLU cc_start: 0.6367 (OUTLIER) cc_final: 0.6145 (tm-30) REVERT: K 368 TYR cc_start: 0.8218 (t80) cc_final: 0.7605 (t80) REVERT: K 410 TRP cc_start: 0.6853 (p-90) cc_final: 0.6337 (p-90) REVERT: K 457 ASN cc_start: 0.7249 (t0) cc_final: 0.7019 (t0) REVERT: L 6 LEU cc_start: 0.8066 (tt) cc_final: 0.7783 (tp) REVERT: L 13 LEU cc_start: 0.6990 (OUTLIER) cc_final: 0.6549 (mt) REVERT: L 368 TYR cc_start: 0.8293 (t80) cc_final: 0.7718 (t80) REVERT: L 427 VAL cc_start: 0.5054 (OUTLIER) cc_final: 0.4785 (m) REVERT: L 654 GLU cc_start: 0.5792 (OUTLIER) cc_final: 0.5000 (tm-30) REVERT: M 13 LEU cc_start: 0.6936 (OUTLIER) cc_final: 0.6576 (mt) REVERT: M 368 TYR cc_start: 0.8176 (t80) cc_final: 0.7649 (t80) REVERT: M 570 ILE cc_start: 0.8902 (tt) cc_final: 0.8686 (tt) REVERT: N 16 MET cc_start: 0.6678 (ttp) cc_final: 0.6385 (mtp) REVERT: N 368 TYR cc_start: 0.8207 (t80) cc_final: 0.7695 (t80) REVERT: N 410 TRP cc_start: 0.6887 (p-90) cc_final: 0.6241 (p-90) REVERT: N 457 ASN cc_start: 0.7283 (t0) cc_final: 0.6992 (t0) REVERT: N 475 LEU cc_start: 0.7368 (mt) cc_final: 0.7109 (mt) REVERT: N 536 THR cc_start: 0.7957 (OUTLIER) cc_final: 0.6873 (p) REVERT: O 6 LEU cc_start: 0.8177 (tt) cc_final: 0.7282 (tp) REVERT: O 16 MET cc_start: 0.6748 (ttp) cc_final: 0.6459 (mtp) REVERT: O 368 TYR cc_start: 0.8231 (t80) cc_final: 0.7871 (t80) REVERT: O 457 ASN cc_start: 0.7110 (t0) cc_final: 0.6897 (t0) REVERT: O 654 GLU cc_start: 0.6222 (OUTLIER) cc_final: 0.5941 (tm-30) REVERT: O 667 PHE cc_start: 0.8310 (m-80) cc_final: 0.7880 (m-80) REVERT: P 22 GLU cc_start: 0.7554 (mt-10) cc_final: 0.7085 (mt-10) REVERT: P 202 ILE cc_start: 0.7968 (OUTLIER) cc_final: 0.7754 (tt) REVERT: P 250 MET cc_start: 0.8197 (mtt) cc_final: 0.7835 (mtm) REVERT: P 428 SER cc_start: 0.5642 (OUTLIER) cc_final: 0.5283 (p) REVERT: P 849 GLU cc_start: 0.6447 (OUTLIER) cc_final: 0.5963 (mm-30) REVERT: Q 14 ASP cc_start: 0.7267 (t0) cc_final: 0.6819 (m-30) REVERT: Q 250 MET cc_start: 0.8112 (mtt) cc_final: 0.7846 (mtp) REVERT: Q 849 GLU cc_start: 0.6602 (OUTLIER) cc_final: 0.5925 (mm-30) REVERT: R 166 THR cc_start: 0.7682 (OUTLIER) cc_final: 0.7184 (p) REVERT: R 554 SER cc_start: 0.8509 (OUTLIER) cc_final: 0.8200 (p) REVERT: R 803 TRP cc_start: 0.6433 (p-90) cc_final: 0.5991 (p-90) REVERT: R 849 GLU cc_start: 0.6656 (OUTLIER) cc_final: 0.6044 (mm-30) REVERT: S 22 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7021 (mt-10) REVERT: S 166 THR cc_start: 0.7784 (OUTLIER) cc_final: 0.7170 (p) REVERT: S 242 TYR cc_start: 0.7422 (t80) cc_final: 0.6970 (t80) REVERT: S 428 SER cc_start: 0.5765 (OUTLIER) cc_final: 0.5405 (p) REVERT: S 432 HIS cc_start: 0.6722 (p-80) cc_final: 0.6439 (p-80) REVERT: S 849 GLU cc_start: 0.6579 (OUTLIER) cc_final: 0.6024 (mm-30) REVERT: T 14 ASP cc_start: 0.7297 (t0) cc_final: 0.6611 (m-30) REVERT: T 258 THR cc_start: 0.8908 (OUTLIER) cc_final: 0.8655 (m) REVERT: T 342 LYS cc_start: 0.6865 (tttm) cc_final: 0.6543 (tttm) REVERT: T 713 MET cc_start: 0.5970 (ppp) cc_final: 0.5725 (ppp) REVERT: U 166 THR cc_start: 0.7918 (OUTLIER) cc_final: 0.7402 (p) REVERT: U 196 LEU cc_start: 0.7848 (mt) cc_final: 0.7566 (mt) REVERT: U 202 ILE cc_start: 0.7905 (OUTLIER) cc_final: 0.7676 (tt) REVERT: U 246 GLU cc_start: 0.7265 (mm-30) cc_final: 0.7056 (mm-30) REVERT: U 554 SER cc_start: 0.8328 (OUTLIER) cc_final: 0.7878 (p) REVERT: U 803 TRP cc_start: 0.6368 (p-90) cc_final: 0.6006 (p-90) REVERT: U 849 GLU cc_start: 0.6542 (OUTLIER) cc_final: 0.5961 (mm-30) REVERT: V 170 ASN cc_start: 0.8633 (t0) cc_final: 0.8304 (t0) REVERT: V 299 TRP cc_start: 0.7817 (m-90) cc_final: 0.7552 (m-90) REVERT: V 336 LYS cc_start: 0.8347 (ttmt) cc_final: 0.8105 (tttt) REVERT: V 341 ASN cc_start: 0.8423 (t0) cc_final: 0.7960 (m-40) REVERT: V 398 ILE cc_start: 0.9441 (mm) cc_final: 0.9124 (mm) REVERT: W 336 LYS cc_start: 0.8555 (ttmt) cc_final: 0.8272 (tttt) REVERT: W 341 ASN cc_start: 0.8385 (t0) cc_final: 0.8102 (m-40) REVERT: X 67 ARG cc_start: 0.7922 (ttt180) cc_final: 0.7588 (ttt90) REVERT: X 100 ILE cc_start: 0.8752 (pt) cc_final: 0.8443 (mt) REVERT: X 170 ASN cc_start: 0.8728 (t0) cc_final: 0.8312 (t0) REVERT: X 299 TRP cc_start: 0.7701 (m-90) cc_final: 0.7307 (m-90) REVERT: X 336 LYS cc_start: 0.8575 (ttmt) cc_final: 0.8278 (tttt) REVERT: X 364 LEU cc_start: 0.9047 (mp) cc_final: 0.8827 (mt) REVERT: Y 17 MET cc_start: 0.7257 (tpt) cc_final: 0.6860 (tpp) REVERT: Y 170 ASN cc_start: 0.8520 (t0) cc_final: 0.8063 (t0) REVERT: Y 241 LYS cc_start: 0.8467 (tmtt) cc_final: 0.8240 (tptp) REVERT: Y 299 TRP cc_start: 0.7777 (m-90) cc_final: 0.7436 (m-90) REVERT: Y 336 LYS cc_start: 0.8435 (ttmt) cc_final: 0.8204 (tttt) REVERT: Y 341 ASN cc_start: 0.8663 (t0) cc_final: 0.8206 (m-40) REVERT: Y 398 ILE cc_start: 0.9381 (mm) cc_final: 0.9090 (mm) REVERT: Z 299 TRP cc_start: 0.7727 (m-90) cc_final: 0.7481 (m-10) REVERT: Z 336 LYS cc_start: 0.8398 (ttmt) cc_final: 0.8185 (tttt) REVERT: Z 341 ASN cc_start: 0.8502 (t0) cc_final: 0.8174 (m-40) REVERT: Z 398 ILE cc_start: 0.9408 (mm) cc_final: 0.9192 (mm) REVERT: a 170 ASN cc_start: 0.8691 (t0) cc_final: 0.8243 (t0) REVERT: b 44 ASP cc_start: 0.8522 (m-30) cc_final: 0.7873 (m-30) REVERT: b 59 ILE cc_start: 0.9188 (pt) cc_final: 0.8917 (pt) REVERT: b 64 LYS cc_start: 0.8331 (mttp) cc_final: 0.8088 (mttt) REVERT: b 114 LYS cc_start: 0.8891 (mtpt) cc_final: 0.8576 (mtpp) REVERT: b 155 ASP cc_start: 0.7832 (m-30) cc_final: 0.7595 (m-30) REVERT: c 19 ARG cc_start: 0.8497 (ttm110) cc_final: 0.8279 (ttm170) REVERT: c 59 ILE cc_start: 0.9186 (pt) cc_final: 0.8936 (pt) REVERT: c 114 LYS cc_start: 0.8780 (mtpt) cc_final: 0.8236 (mtmt) REVERT: c 119 SER cc_start: 0.8495 (t) cc_final: 0.8078 (t) REVERT: c 155 ASP cc_start: 0.7976 (m-30) cc_final: 0.7606 (m-30) REVERT: d 20 GLU cc_start: 0.7672 (mp0) cc_final: 0.7467 (mp0) REVERT: d 44 ASP cc_start: 0.8348 (m-30) cc_final: 0.7683 (m-30) REVERT: d 59 ILE cc_start: 0.9184 (pt) cc_final: 0.8946 (pt) REVERT: d 75 ASP cc_start: 0.8483 (t70) cc_final: 0.8187 (t70) REVERT: d 114 LYS cc_start: 0.8773 (mtpt) cc_final: 0.8228 (mtmt) REVERT: d 155 ASP cc_start: 0.7828 (m-30) cc_final: 0.7500 (m-30) REVERT: e 44 ASP cc_start: 0.8485 (m-30) cc_final: 0.8146 (m-30) REVERT: e 59 ILE cc_start: 0.9090 (pt) cc_final: 0.8872 (pt) REVERT: e 64 LYS cc_start: 0.8347 (mttp) cc_final: 0.8040 (mttt) REVERT: e 114 LYS cc_start: 0.8687 (mtpt) cc_final: 0.8447 (mtpp) REVERT: e 140 ASP cc_start: 0.8048 (t0) cc_final: 0.7836 (t0) REVERT: f 19 ARG cc_start: 0.8477 (ttm110) cc_final: 0.8096 (ttm170) REVERT: f 44 ASP cc_start: 0.8464 (m-30) cc_final: 0.7622 (m-30) REVERT: f 59 ILE cc_start: 0.9216 (pt) cc_final: 0.8926 (pt) REVERT: f 114 LYS cc_start: 0.8690 (mtpt) cc_final: 0.8174 (mtmt) REVERT: f 119 SER cc_start: 0.8288 (t) cc_final: 0.7992 (t) REVERT: f 140 ASP cc_start: 0.7909 (t0) cc_final: 0.7398 (t0) REVERT: f 155 ASP cc_start: 0.7894 (m-30) cc_final: 0.7532 (m-30) REVERT: g 20 GLU cc_start: 0.7491 (mp0) cc_final: 0.7096 (mp0) REVERT: g 114 LYS cc_start: 0.8774 (mtpt) cc_final: 0.8086 (mtmt) REVERT: g 155 ASP cc_start: 0.7895 (m-30) cc_final: 0.7632 (m-30) REVERT: h 85 LEU cc_start: 0.8922 (mp) cc_final: 0.8677 (mt) REVERT: h 151 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8613 (p) REVERT: i 245 ASP cc_start: 0.6286 (t0) cc_final: 0.6070 (t0) REVERT: i 342 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7141 (mt-10) REVERT: j 20 LEU cc_start: 0.7156 (tp) cc_final: 0.6577 (mt) REVERT: j 53 MET cc_start: 0.8108 (tmm) cc_final: 0.7701 (tmm) REVERT: j 151 THR cc_start: 0.8937 (OUTLIER) cc_final: 0.8667 (p) REVERT: k 85 LEU cc_start: 0.8927 (mp) cc_final: 0.8717 (mt) REVERT: k 151 THR cc_start: 0.8960 (OUTLIER) cc_final: 0.8597 (p) REVERT: l 151 THR cc_start: 0.8877 (OUTLIER) cc_final: 0.8652 (p) REVERT: m 20 LEU cc_start: 0.6915 (tp) cc_final: 0.6360 (mt) REVERT: m 151 THR cc_start: 0.8854 (OUTLIER) cc_final: 0.8564 (p) REVERT: n 67 THR cc_start: 0.8532 (p) cc_final: 0.8306 (m) REVERT: n 102 ASN cc_start: 0.8150 (t0) cc_final: 0.7890 (t0) REVERT: o 102 ASN cc_start: 0.7999 (t0) cc_final: 0.7770 (t0) REVERT: o 145 MET cc_start: 0.8756 (tmm) cc_final: 0.7955 (ttp) REVERT: p 14 MET cc_start: 0.7952 (ptt) cc_final: 0.7745 (ptt) REVERT: p 67 THR cc_start: 0.8715 (p) cc_final: 0.8373 (m) REVERT: p 112 THR cc_start: 0.8329 (m) cc_final: 0.8100 (m) REVERT: p 145 MET cc_start: 0.8665 (tmm) cc_final: 0.8054 (ttp) REVERT: q 67 THR cc_start: 0.8599 (p) cc_final: 0.8364 (m) REVERT: q 102 ASN cc_start: 0.8059 (t0) cc_final: 0.7793 (t0) REVERT: q 112 THR cc_start: 0.8378 (m) cc_final: 0.8170 (m) REVERT: q 145 MET cc_start: 0.8533 (tmm) cc_final: 0.7891 (ttp) REVERT: r 102 ASN cc_start: 0.8039 (t0) cc_final: 0.7786 (t0) REVERT: s 28 ILE cc_start: 0.8574 (pt) cc_final: 0.8319 (pt) REVERT: s 55 ASN cc_start: 0.8681 (t0) cc_final: 0.8428 (t0) REVERT: s 112 THR cc_start: 0.8461 (m) cc_final: 0.8216 (m) REVERT: 1 70 VAL cc_start: 0.8777 (m) cc_final: 0.8458 (m) REVERT: 2 70 VAL cc_start: 0.8769 (m) cc_final: 0.8478 (m) REVERT: 2 114 ASN cc_start: 0.7815 (m110) cc_final: 0.7558 (m110) REVERT: 3 18 ARG cc_start: 0.8973 (tpp80) cc_final: 0.8445 (tpp-160) REVERT: 3 146 MET cc_start: 0.8134 (ttt) cc_final: 0.7919 (ttm) REVERT: 4 18 ARG cc_start: 0.9019 (tpp80) cc_final: 0.8565 (tpp-160) REVERT: 5 70 VAL cc_start: 0.8809 (m) cc_final: 0.8589 (m) REVERT: t 269 ASP cc_start: 0.6946 (t0) cc_final: 0.6697 (t0) REVERT: u 98 LEU cc_start: 0.9043 (tt) cc_final: 0.8841 (tt) REVERT: u 359 GLU cc_start: 0.7379 (mp0) cc_final: 0.6897 (mp0) REVERT: v 417 MET cc_start: 0.8017 (ptt) cc_final: 0.7792 (ptm) REVERT: w 130 ILE cc_start: 0.9134 (tt) cc_final: 0.8923 (tt) REVERT: w 269 ASP cc_start: 0.7045 (t0) cc_final: 0.6789 (t0) REVERT: w 366 TRP cc_start: 0.9012 (m-10) cc_final: 0.8789 (m-10) REVERT: w 398 GLN cc_start: 0.7031 (mm-40) cc_final: 0.6738 (mm-40) REVERT: x 359 GLU cc_start: 0.7214 (mp0) cc_final: 0.6753 (mp0) REVERT: y 269 ASP cc_start: 0.7034 (t0) cc_final: 0.6823 (t0) REVERT: z 142 ASP cc_start: 0.7851 (p0) cc_final: 0.7488 (p0) outliers start: 438 outliers final: 136 residues processed: 4386 average time/residue: 1.4005 time to fit residues: 10590.8384 Evaluate side-chains 2751 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 2585 time to evaluate : 12.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 44 SER Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain E residue 19 VAL Chi-restraints excluded: chain E residue 44 SER Chi-restraints excluded: chain E residue 104 MET Chi-restraints excluded: chain F residue 44 SER Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain G residue 44 SER Chi-restraints excluded: chain G residue 104 MET Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain J residue 5 GLU Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 427 VAL Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 654 GLU Chi-restraints excluded: chain J residue 701 SER Chi-restraints excluded: chain K residue 5 GLU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 223 LEU Chi-restraints excluded: chain K residue 701 SER Chi-restraints excluded: chain L residue 5 GLU Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 223 LEU Chi-restraints excluded: chain L residue 427 VAL Chi-restraints excluded: chain L residue 654 GLU Chi-restraints excluded: chain L residue 701 SER Chi-restraints excluded: chain M residue 5 GLU Chi-restraints excluded: chain M residue 13 LEU Chi-restraints excluded: chain M residue 223 LEU Chi-restraints excluded: chain M residue 701 SER Chi-restraints excluded: chain N residue 13 LEU Chi-restraints excluded: chain N residue 223 LEU Chi-restraints excluded: chain N residue 427 VAL Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 701 SER Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 654 GLU Chi-restraints excluded: chain O residue 701 SER Chi-restraints excluded: chain P residue 99 VAL Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 202 ILE Chi-restraints excluded: chain P residue 258 THR Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 428 SER Chi-restraints excluded: chain P residue 522 GLN Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 554 SER Chi-restraints excluded: chain P residue 564 LEU Chi-restraints excluded: chain P residue 849 GLU Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain Q residue 124 GLU Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 258 THR Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 554 SER Chi-restraints excluded: chain Q residue 564 LEU Chi-restraints excluded: chain Q residue 849 GLU Chi-restraints excluded: chain Q residue 859 ILE Chi-restraints excluded: chain R residue 99 VAL Chi-restraints excluded: chain R residue 124 GLU Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 258 THR Chi-restraints excluded: chain R residue 298 ASN Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 529 THR Chi-restraints excluded: chain R residue 554 SER Chi-restraints excluded: chain R residue 564 LEU Chi-restraints excluded: chain R residue 849 GLU Chi-restraints excluded: chain R residue 859 ILE Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 166 THR Chi-restraints excluded: chain S residue 258 THR Chi-restraints excluded: chain S residue 298 ASN Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 428 SER Chi-restraints excluded: chain S residue 522 GLN Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 564 LEU Chi-restraints excluded: chain S residue 849 GLU Chi-restraints excluded: chain S residue 859 ILE Chi-restraints excluded: chain S residue 900 THR Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 124 GLU Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 258 THR Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 353 ASP Chi-restraints excluded: chain T residue 522 GLN Chi-restraints excluded: chain T residue 554 SER Chi-restraints excluded: chain T residue 564 LEU Chi-restraints excluded: chain T residue 859 ILE Chi-restraints excluded: chain U residue 99 VAL Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 202 ILE Chi-restraints excluded: chain U residue 258 THR Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 529 THR Chi-restraints excluded: chain U residue 554 SER Chi-restraints excluded: chain U residue 564 LEU Chi-restraints excluded: chain U residue 849 GLU Chi-restraints excluded: chain U residue 859 ILE Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 390 LEU Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 390 LEU Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 390 LEU Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain a residue 221 SER Chi-restraints excluded: chain a residue 390 LEU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 151 THR Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 250 VAL Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain i residue 117 VAL Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 151 THR Chi-restraints excluded: chain j residue 320 THR Chi-restraints excluded: chain j residue 322 GLU Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 151 THR Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 151 THR Chi-restraints excluded: chain l residue 183 VAL Chi-restraints excluded: chain l residue 320 THR Chi-restraints excluded: chain m residue 117 VAL Chi-restraints excluded: chain m residue 151 THR Chi-restraints excluded: chain m residue 320 THR Chi-restraints excluded: chain m residue 322 GLU Chi-restraints excluded: chain n residue 90 LYS Chi-restraints excluded: chain o residue 105 SER Chi-restraints excluded: chain p residue 105 SER Chi-restraints excluded: chain r residue 90 LYS Chi-restraints excluded: chain r residue 105 SER Chi-restraints excluded: chain s residue 90 LYS Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain t residue 22 VAL Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 268 THR Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 268 THR Chi-restraints excluded: chain v residue 392 GLU Chi-restraints excluded: chain w residue 22 VAL Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 268 THR Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 268 THR Chi-restraints excluded: chain y residue 22 VAL Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 268 THR Chi-restraints excluded: chain y residue 392 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1590 optimal weight: 0.0060 chunk 1427 optimal weight: 5.9990 chunk 792 optimal weight: 5.9990 chunk 487 optimal weight: 10.0000 chunk 963 optimal weight: 5.9990 chunk 762 optimal weight: 10.0000 chunk 1476 optimal weight: 1.9990 chunk 571 optimal weight: 0.4980 chunk 897 optimal weight: 9.9990 chunk 1099 optimal weight: 7.9990 chunk 1710 optimal weight: 7.9990 overall best weight: 2.9002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 40 GLN D 123 GLN D 124 GLN E 124 GLN F 124 GLN G 40 GLN G 123 GLN G 124 GLN H 124 GLN I 124 GLN J 125 GLN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 169 ASN J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 521 ASN J 524 HIS J 553 ASN J 674 GLN K 125 GLN ** K 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 169 ASN K 333 HIS K 349 ASN ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 521 ASN K 524 HIS K 553 ASN K 674 GLN L 125 GLN L 169 ASN L 333 HIS ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 521 ASN L 524 HIS L 553 ASN L 674 GLN M 125 GLN ** M 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 169 ASN M 333 HIS ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 521 ASN M 524 HIS M 553 ASN M 674 GLN N 122 GLN N 125 GLN ** N 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 169 ASN N 333 HIS N 349 ASN ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 521 ASN N 524 HIS N 553 ASN N 674 GLN O 122 GLN O 125 GLN O 169 ASN O 333 HIS ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 521 ASN O 524 HIS O 553 ASN O 674 GLN P 25 HIS P 63 HIS P 112 HIS P 182 GLN P 208 ASN P 268 ASN ** P 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 445 GLN P 464 GLN ** P 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 539 GLN ** P 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 595 HIS P 864 HIS P 882 GLN P 883 ASN Q 25 HIS ** Q 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 112 HIS Q 121 GLN Q 182 GLN Q 268 ASN Q 357 GLN ** Q 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 432 HIS Q 445 GLN Q 464 GLN ** Q 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 539 GLN ** Q 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 595 HIS Q 864 HIS Q 883 ASN ** R 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 112 HIS R 121 GLN R 182 GLN R 208 ASN R 268 ASN R 357 GLN ** R 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 445 GLN ** R 453 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 464 GLN ** R 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 595 HIS R 864 HIS R 882 GLN R 883 ASN S 63 HIS S 92 ASN S 112 HIS S 182 GLN S 268 ASN ** S 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 445 GLN S 464 GLN ** S 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 539 GLN ** S 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 595 HIS S 864 HIS S 882 GLN S 883 ASN ** T 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 112 HIS T 121 GLN T 182 GLN T 208 ASN T 268 ASN T 357 GLN T 425 HIS T 432 HIS T 445 GLN T 464 GLN ** T 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 539 GLN ** T 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 595 HIS T 864 HIS T 882 GLN T 883 ASN U 25 HIS U 63 HIS U 112 HIS U 182 GLN U 268 ASN ** U 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 432 HIS U 445 GLN U 464 GLN ** U 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 539 GLN ** U 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 595 HIS U 864 HIS U 883 ASN V 68 HIS V 115 HIS V 130 ASN V 175 GLN ** V 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 266 ASN V 273 ASN V 341 ASN V 405 GLN W 5 GLN W 20 GLN W 68 HIS W 146 GLN W 175 GLN ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 266 ASN W 273 ASN W 341 ASN X 5 GLN X 20 GLN X 68 HIS X 115 HIS X 175 GLN X 201 GLN X 266 ASN X 273 ASN X 341 ASN ** Y 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 68 HIS Y 115 HIS Y 175 GLN ** Y 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 266 ASN Y 273 ASN Y 341 ASN Z 5 GLN ** Z 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 20 GLN Z 68 HIS Z 146 GLN Z 175 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 266 ASN Z 273 ASN Z 341 ASN Z 405 GLN ** a 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 20 GLN a 68 HIS a 115 HIS a 130 ASN a 146 GLN a 175 GLN a 201 GLN a 266 ASN a 273 ASN a 341 ASN a 405 GLN b 29 GLN c 29 GLN d 29 GLN d 213 ASN e 29 GLN f 29 GLN f 52 ASN g 29 GLN g 213 ASN h 24 ASN h 45 ASN h 296 GLN i 16 ASN i 24 ASN i 217 ASN i 296 GLN j 24 ASN j 217 ASN j 296 GLN k 16 ASN k 24 ASN k 217 ASN l 24 ASN l 45 ASN l 217 ASN l 296 GLN m 24 ASN m 217 ASN m 296 GLN n 54 ASN n 129 ASN n 143 GLN o 54 ASN o 129 ASN o 143 GLN p 54 ASN p 143 GLN q 54 ASN q 143 GLN r 54 ASN r 143 GLN s 41 GLN s 54 ASN s 143 GLN ** 1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 63 ASN 1 111 ASN 1 147 GLN ** 2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 63 ASN 2 114 ASN 2 130 ASN 2 147 GLN ** 3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 147 GLN ** 4 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 147 GLN ** 5 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 ASN 5 114 ASN 5 130 ASN 5 147 GLN t 184 ASN t 267 GLN t 280 ASN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 307 ASN t 375 GLN u 163 ASN u 184 ASN ** u 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 267 GLN u 270 ASN u 280 ASN u 298 GLN u 307 ASN u 375 GLN u 436 GLN v 163 ASN v 184 ASN ** v 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 267 GLN v 280 ASN v 298 GLN v 307 ASN v 375 GLN w 163 ASN w 184 ASN ** w 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 280 ASN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 307 ASN w 436 GLN x 163 ASN x 184 ASN ** x 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 270 ASN x 280 ASN x 298 GLN x 307 ASN x 375 GLN x 436 GLN y 163 ASN y 184 ASN ** y 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 267 GLN y 280 ASN ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 307 ASN y 375 GLN ** z 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 114 ASN z 147 GLN Total number of N/Q/H flips: 283 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7864 moved from start: 0.2252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 153174 Z= 0.302 Angle : 0.719 10.792 208572 Z= 0.374 Chirality : 0.046 0.191 23376 Planarity : 0.005 0.065 27126 Dihedral : 7.356 65.752 20862 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.73 % Favored : 94.19 % Rotamer: Outliers : 4.47 % Allowed : 16.87 % Favored : 78.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.12 % 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: -3.47 (0.05), residues: 18816 helix: -2.71 (0.05), residues: 5346 sheet: -1.75 (0.08), residues: 3150 loop : -2.25 (0.05), residues: 10320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP b 112 HIS 0.007 0.001 HIS U 432 PHE 0.027 0.002 PHE T 238 TYR 0.026 0.002 TYR Y 322 ARG 0.012 0.001 ARG R 536 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3520 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 716 poor density : 2804 time to evaluate : 12.555 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 113 MET cc_start: 0.8287 (mtt) cc_final: 0.8058 (mtm) REVERT: E 38 SER cc_start: 0.9325 (t) cc_final: 0.9092 (t) REVERT: E 49 GLU cc_start: 0.7589 (pt0) cc_final: 0.7357 (pt0) REVERT: F 52 MET cc_start: 0.8726 (mmm) cc_final: 0.8466 (mmm) REVERT: G 70 ASN cc_start: 0.7464 (t0) cc_final: 0.7131 (t0) REVERT: G 106 ASN cc_start: 0.8494 (p0) cc_final: 0.7984 (p0) REVERT: G 113 MET cc_start: 0.8318 (mtt) cc_final: 0.8062 (mtm) REVERT: H 49 GLU cc_start: 0.7756 (pt0) cc_final: 0.7496 (pt0) REVERT: H 70 ASN cc_start: 0.7780 (OUTLIER) cc_final: 0.6950 (m-40) REVERT: H 113 MET cc_start: 0.8427 (mtt) cc_final: 0.8060 (mtm) REVERT: J 13 LEU cc_start: 0.6956 (OUTLIER) cc_final: 0.6388 (mt) REVERT: J 67 TYR cc_start: 0.7531 (t80) cc_final: 0.7185 (t80) REVERT: J 396 TRP cc_start: 0.6771 (m100) cc_final: 0.6231 (m-90) REVERT: J 399 ASP cc_start: 0.5693 (p0) cc_final: 0.4721 (p0) REVERT: K 410 TRP cc_start: 0.6855 (p-90) cc_final: 0.6074 (p-90) REVERT: K 475 LEU cc_start: 0.7463 (mt) cc_final: 0.7132 (mt) REVERT: L 6 LEU cc_start: 0.8206 (tt) cc_final: 0.7431 (tp) REVERT: L 13 LEU cc_start: 0.7185 (OUTLIER) cc_final: 0.6650 (mt) REVERT: L 67 TYR cc_start: 0.7646 (t80) cc_final: 0.7360 (t80) REVERT: L 223 LEU cc_start: 0.3157 (OUTLIER) cc_final: 0.2954 (mt) REVERT: L 597 TRP cc_start: 0.8190 (OUTLIER) cc_final: 0.7903 (t-100) REVERT: L 708 GLU cc_start: 0.5982 (mm-30) cc_final: 0.5781 (mm-30) REVERT: M 13 LEU cc_start: 0.7011 (OUTLIER) cc_final: 0.6682 (mt) REVERT: M 368 TYR cc_start: 0.8081 (t80) cc_final: 0.7576 (t80) REVERT: M 396 TRP cc_start: 0.6800 (m100) cc_final: 0.6288 (m-90) REVERT: M 407 ASP cc_start: 0.6974 (p0) cc_final: 0.6766 (p0) REVERT: M 450 TRP cc_start: 0.7746 (t-100) cc_final: 0.7506 (t-100) REVERT: M 570 ILE cc_start: 0.9061 (tt) cc_final: 0.8822 (tt) REVERT: N 112 GLU cc_start: 0.6961 (mp0) cc_final: 0.6734 (mp0) REVERT: N 410 TRP cc_start: 0.6743 (p-90) cc_final: 0.6098 (p-90) REVERT: N 555 GLU cc_start: 0.4516 (tm-30) cc_final: 0.4262 (tm-30) REVERT: O 13 LEU cc_start: 0.7208 (OUTLIER) cc_final: 0.6926 (mt) REVERT: O 368 TYR cc_start: 0.8147 (t80) cc_final: 0.7711 (t80) REVERT: O 457 ASN cc_start: 0.7105 (t0) cc_final: 0.6751 (t0) REVERT: O 667 PHE cc_start: 0.8343 (m-80) cc_final: 0.8047 (m-10) REVERT: P 22 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7193 (mt-10) REVERT: P 196 LEU cc_start: 0.7817 (mt) cc_final: 0.7400 (mt) REVERT: P 202 ILE cc_start: 0.8218 (OUTLIER) cc_final: 0.8015 (tt) REVERT: P 564 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7853 (tt) REVERT: Q 14 ASP cc_start: 0.7281 (t0) cc_final: 0.6793 (m-30) REVERT: Q 322 ASP cc_start: 0.6127 (OUTLIER) cc_final: 0.5885 (t0) REVERT: R 121 GLN cc_start: 0.4954 (OUTLIER) cc_final: 0.4581 (pm20) REVERT: R 166 THR cc_start: 0.7575 (OUTLIER) cc_final: 0.7154 (p) REVERT: R 246 GLU cc_start: 0.7345 (mm-30) cc_final: 0.7090 (mm-30) REVERT: R 437 HIS cc_start: 0.7967 (OUTLIER) cc_final: 0.7433 (m-70) REVERT: R 596 ARG cc_start: 0.8165 (mtp-110) cc_final: 0.6706 (mtp-110) REVERT: R 844 GLU cc_start: 0.6881 (tp30) cc_final: 0.6342 (mm-30) REVERT: S 22 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7157 (mt-10) REVERT: S 166 THR cc_start: 0.7468 (OUTLIER) cc_final: 0.6927 (p) REVERT: S 202 ILE cc_start: 0.8153 (tp) cc_final: 0.7926 (tt) REVERT: S 428 SER cc_start: 0.5060 (m) cc_final: 0.4711 (p) REVERT: S 456 MET cc_start: 0.7895 (mtp) cc_final: 0.7494 (mtm) REVERT: S 497 LEU cc_start: 0.8560 (tt) cc_final: 0.8300 (tp) REVERT: T 14 ASP cc_start: 0.7344 (t0) cc_final: 0.6912 (m-30) REVERT: T 196 LEU cc_start: 0.7716 (mt) cc_final: 0.7318 (mt) REVERT: T 202 ILE cc_start: 0.8376 (tp) cc_final: 0.8170 (tt) REVERT: T 564 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.8137 (tt) REVERT: T 866 MET cc_start: 0.6612 (pmm) cc_final: 0.6258 (tpt) REVERT: U 166 THR cc_start: 0.7617 (OUTLIER) cc_final: 0.7164 (p) REVERT: U 437 HIS cc_start: 0.7801 (OUTLIER) cc_final: 0.7397 (m-70) REVERT: U 596 ARG cc_start: 0.8001 (mtp-110) cc_final: 0.6610 (mtp-110) REVERT: U 881 TRP cc_start: 0.7430 (t60) cc_final: 0.7068 (t60) REVERT: V 299 TRP cc_start: 0.7917 (m-90) cc_final: 0.7428 (m-90) REVERT: V 341 ASN cc_start: 0.8518 (t0) cc_final: 0.8045 (m-40) REVERT: V 398 ILE cc_start: 0.9531 (mm) cc_final: 0.9140 (mm) REVERT: W 281 LYS cc_start: 0.8318 (tptt) cc_final: 0.8030 (mmtt) REVERT: W 322 TYR cc_start: 0.6667 (OUTLIER) cc_final: 0.6440 (p90) REVERT: W 336 LYS cc_start: 0.8708 (ttmt) cc_final: 0.8455 (tttt) REVERT: W 341 ASN cc_start: 0.8411 (t0) cc_final: 0.7978 (m-40) REVERT: X 170 ASN cc_start: 0.8497 (t0) cc_final: 0.8294 (t0) REVERT: X 299 TRP cc_start: 0.7613 (m-90) cc_final: 0.7313 (m-90) REVERT: X 341 ASN cc_start: 0.8485 (t0) cc_final: 0.7992 (m-40) REVERT: X 364 LEU cc_start: 0.9112 (mp) cc_final: 0.8825 (mt) REVERT: Y 299 TRP cc_start: 0.7882 (m-90) cc_final: 0.7352 (m-90) REVERT: Y 341 ASN cc_start: 0.8679 (t0) cc_final: 0.8216 (m-40) REVERT: Y 398 ILE cc_start: 0.9486 (mm) cc_final: 0.9079 (mm) REVERT: Z 299 TRP cc_start: 0.7825 (m-90) cc_final: 0.7371 (m-10) REVERT: Z 341 ASN cc_start: 0.8411 (t0) cc_final: 0.7942 (m-40) REVERT: Z 398 ILE cc_start: 0.9444 (mm) cc_final: 0.9181 (mm) REVERT: a 170 ASN cc_start: 0.8505 (t0) cc_final: 0.8249 (t0) REVERT: a 341 ASN cc_start: 0.8504 (t0) cc_final: 0.8026 (m-40) REVERT: b 44 ASP cc_start: 0.8480 (m-30) cc_final: 0.7850 (m-30) REVERT: b 59 ILE cc_start: 0.9156 (pt) cc_final: 0.8928 (pt) REVERT: b 64 LYS cc_start: 0.8341 (mttp) cc_final: 0.8125 (mttt) REVERT: b 155 ASP cc_start: 0.7957 (m-30) cc_final: 0.7694 (m-30) REVERT: c 59 ILE cc_start: 0.9212 (pt) cc_final: 0.8943 (pt) REVERT: c 119 SER cc_start: 0.8429 (t) cc_final: 0.8081 (t) REVERT: c 140 ASP cc_start: 0.8046 (t0) cc_final: 0.7585 (t0) REVERT: c 155 ASP cc_start: 0.7991 (m-30) cc_final: 0.7727 (m-30) REVERT: d 31 MET cc_start: 0.8685 (ttm) cc_final: 0.8346 (ttm) REVERT: d 112 TRP cc_start: 0.8521 (p-90) cc_final: 0.7971 (p-90) REVERT: d 114 LYS cc_start: 0.8790 (mtpt) cc_final: 0.8362 (mttt) REVERT: d 155 ASP cc_start: 0.7947 (m-30) cc_final: 0.7674 (m-30) REVERT: e 44 ASP cc_start: 0.8454 (m-30) cc_final: 0.8061 (m-30) REVERT: e 59 ILE cc_start: 0.9137 (pt) cc_final: 0.8888 (pt) REVERT: e 64 LYS cc_start: 0.8310 (mttp) cc_final: 0.8055 (mttt) REVERT: e 134 TYR cc_start: 0.8566 (m-80) cc_final: 0.8168 (m-80) REVERT: e 140 ASP cc_start: 0.8247 (t0) cc_final: 0.7948 (t0) REVERT: f 44 ASP cc_start: 0.8287 (m-30) cc_final: 0.7608 (m-30) REVERT: f 59 ILE cc_start: 0.9207 (pt) cc_final: 0.8889 (pt) REVERT: f 64 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.7856 (mptt) REVERT: f 114 LYS cc_start: 0.8655 (mtpt) cc_final: 0.8090 (mtmt) REVERT: f 140 ASP cc_start: 0.8035 (t0) cc_final: 0.7741 (t0) REVERT: f 155 ASP cc_start: 0.7960 (m-30) cc_final: 0.7752 (m-30) REVERT: g 155 ASP cc_start: 0.8024 (m-30) cc_final: 0.7732 (m-30) REVERT: h 29 VAL cc_start: 0.8771 (OUTLIER) cc_final: 0.8570 (m) REVERT: h 85 LEU cc_start: 0.9006 (mp) cc_final: 0.8770 (mt) REVERT: h 151 THR cc_start: 0.8930 (OUTLIER) cc_final: 0.8640 (p) REVERT: i 245 ASP cc_start: 0.6414 (t0) cc_final: 0.6190 (t0) REVERT: j 148 TYR cc_start: 0.8243 (m-80) cc_final: 0.7907 (m-80) REVERT: j 151 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8679 (p) REVERT: k 29 VAL cc_start: 0.8841 (OUTLIER) cc_final: 0.8596 (m) REVERT: k 85 LEU cc_start: 0.9039 (mp) cc_final: 0.8816 (mt) REVERT: k 151 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8618 (p) REVERT: l 151 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8670 (p) REVERT: m 20 LEU cc_start: 0.6739 (tp) cc_final: 0.6476 (mt) REVERT: m 29 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8595 (m) REVERT: m 151 THR cc_start: 0.8935 (OUTLIER) cc_final: 0.8630 (p) REVERT: m 329 MET cc_start: 0.8023 (mtp) cc_final: 0.7561 (mtm) REVERT: n 67 THR cc_start: 0.8636 (p) cc_final: 0.8356 (m) REVERT: o 31 GLN cc_start: 0.8544 (tp40) cc_final: 0.8220 (tt0) REVERT: o 145 MET cc_start: 0.8761 (tmm) cc_final: 0.8383 (tmm) REVERT: p 55 ASN cc_start: 0.8633 (t0) cc_final: 0.8412 (m110) REVERT: p 67 THR cc_start: 0.8769 (p) cc_final: 0.8458 (m) REVERT: p 121 TRP cc_start: 0.8535 (t60) cc_final: 0.8306 (t60) REVERT: p 125 ASP cc_start: 0.7638 (p0) cc_final: 0.7347 (p0) REVERT: p 145 MET cc_start: 0.8742 (tmm) cc_final: 0.8044 (ttp) REVERT: q 67 THR cc_start: 0.8619 (p) cc_final: 0.8368 (m) REVERT: r 145 MET cc_start: 0.8487 (ttp) cc_final: 0.7784 (ttp) REVERT: 3 18 ARG cc_start: 0.8912 (tpp80) cc_final: 0.8420 (tpp-160) REVERT: 3 142 ASP cc_start: 0.8273 (p0) cc_final: 0.7959 (p0) REVERT: u 98 LEU cc_start: 0.8910 (tt) cc_final: 0.8699 (tt) REVERT: u 245 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8161 (mt) REVERT: u 359 GLU cc_start: 0.7302 (mp0) cc_final: 0.7039 (mp0) REVERT: u 366 TRP cc_start: 0.9024 (m-10) cc_final: 0.8607 (m-10) REVERT: v 98 LEU cc_start: 0.8994 (tt) cc_final: 0.8754 (tt) REVERT: v 366 TRP cc_start: 0.8972 (m-10) cc_final: 0.8452 (m-10) REVERT: w 170 ILE cc_start: 0.8302 (OUTLIER) cc_final: 0.7932 (tt) REVERT: w 269 ASP cc_start: 0.7336 (t0) cc_final: 0.7093 (t0) REVERT: x 96 GLU cc_start: 0.6194 (mp0) cc_final: 0.5990 (mp0) REVERT: x 245 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.8043 (mt) REVERT: x 269 ASP cc_start: 0.7117 (t0) cc_final: 0.6902 (t0) REVERT: x 359 GLU cc_start: 0.7301 (mp0) cc_final: 0.6996 (mp0) REVERT: y 98 LEU cc_start: 0.8991 (tt) cc_final: 0.8678 (tt) REVERT: z 142 ASP cc_start: 0.8086 (p0) cc_final: 0.7745 (p0) outliers start: 716 outliers final: 429 residues processed: 3271 average time/residue: 1.2079 time to fit residues: 7023.0072 Evaluate side-chains 2872 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 2413 time to evaluate : 12.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain E residue 19 VAL Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 107 THR Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain G residue 55 ASN Chi-restraints excluded: chain G residue 96 ILE Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 16 MET Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 471 ASP Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 536 THR Chi-restraints excluded: chain J residue 585 VAL Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 16 MET Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 145 THR Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 341 SER Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 608 ILE Chi-restraints excluded: chain K residue 636 TYR Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 190 SER Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 223 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 597 TRP Chi-restraints excluded: chain L residue 608 ILE Chi-restraints excluded: chain L residue 636 TYR Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 13 LEU Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 145 THR Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 223 LEU Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 608 ILE Chi-restraints excluded: chain M residue 687 LEU Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 13 LEU Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 162 LEU Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 333 HIS Chi-restraints excluded: chain N residue 341 SER Chi-restraints excluded: chain N residue 427 VAL Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 608 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 528 SER Chi-restraints excluded: chain O residue 625 ILE Chi-restraints excluded: chain O residue 688 HIS Chi-restraints excluded: chain P residue 37 SER Chi-restraints excluded: chain P residue 99 VAL Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 202 ILE Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 260 VAL Chi-restraints excluded: chain P residue 268 ASN Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 365 LEU Chi-restraints excluded: chain P residue 388 SER Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 556 ILE Chi-restraints excluded: chain P residue 564 LEU Chi-restraints excluded: chain P residue 849 GLU Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 204 GLU Chi-restraints excluded: chain Q residue 215 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 322 ASP Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 503 LEU Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 99 VAL Chi-restraints excluded: chain R residue 121 GLN Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 184 ASN Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 298 ASN Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 388 SER Chi-restraints excluded: chain R residue 437 HIS Chi-restraints excluded: chain R residue 529 THR Chi-restraints excluded: chain R residue 564 LEU Chi-restraints excluded: chain R residue 572 MET Chi-restraints excluded: chain R residue 710 MET Chi-restraints excluded: chain R residue 849 GLU Chi-restraints excluded: chain R residue 900 THR Chi-restraints excluded: chain S residue 14 ASP Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 59 LEU Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 166 THR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 266 MET Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 298 ASN Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 556 ILE Chi-restraints excluded: chain S residue 564 LEU Chi-restraints excluded: chain S residue 849 GLU Chi-restraints excluded: chain S residue 900 THR Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 184 ASN Chi-restraints excluded: chain T residue 204 GLU Chi-restraints excluded: chain T residue 215 VAL Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 268 ASN Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 322 ASP Chi-restraints excluded: chain T residue 353 ASP Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 503 LEU Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 564 LEU Chi-restraints excluded: chain T residue 900 THR Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 99 VAL Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 365 LEU Chi-restraints excluded: chain U residue 437 HIS Chi-restraints excluded: chain U residue 529 THR Chi-restraints excluded: chain U residue 564 LEU Chi-restraints excluded: chain U residue 849 GLU Chi-restraints excluded: chain U residue 900 THR Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 271 SER Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain V residue 390 LEU Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 51 GLU Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 185 TYR Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 323 VAL Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 372 THR Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 166 ASP Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 323 VAL Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain X residue 390 LEU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 271 SER Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 323 VAL Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 390 LEU Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 51 GLU Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 185 TYR Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 271 SER Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 323 VAL Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 372 THR Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 1 MET Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 93 THR Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 166 ASP Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 271 SER Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 323 VAL Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 390 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 224 THR Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain e residue 224 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 41 ILE Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 151 THR Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 117 VAL Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 322 GLU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 93 LYS Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 151 THR Chi-restraints excluded: chain j residue 217 ASN Chi-restraints excluded: chain j residue 320 THR Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 41 ILE Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 115 VAL Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 151 THR Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 217 ASN Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 43 GLU Chi-restraints excluded: chain l residue 97 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 151 THR Chi-restraints excluded: chain l residue 183 VAL Chi-restraints excluded: chain l residue 217 ASN Chi-restraints excluded: chain l residue 320 THR Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 43 GLU Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 117 VAL Chi-restraints excluded: chain m residue 151 THR Chi-restraints excluded: chain m residue 217 ASN Chi-restraints excluded: chain m residue 320 THR Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 112 THR Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 61 ILE Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 112 THR Chi-restraints excluded: chain p residue 42 VAL Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 95 ASP Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 112 THR Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 84 ILE Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 34 SER Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 109 THR Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 34 SER Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 165 VAL Chi-restraints excluded: chain t residue 170 ILE Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 303 ASP Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 356 VAL Chi-restraints excluded: chain u residue 48 THR Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 293 VAL Chi-restraints excluded: chain u residue 303 ASP Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 48 THR Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 170 ILE Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 349 ILE Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain w residue 22 VAL Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 170 ILE Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 284 THR Chi-restraints excluded: chain w residue 303 ASP Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 165 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 293 VAL Chi-restraints excluded: chain x residue 303 ASP Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 165 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 284 THR Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 349 ILE Chi-restraints excluded: chain y residue 356 VAL Chi-restraints excluded: chain z residue 10 VAL Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 86 LEU Chi-restraints excluded: chain z residue 89 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 950 optimal weight: 7.9990 chunk 530 optimal weight: 5.9990 chunk 1423 optimal weight: 0.8980 chunk 1165 optimal weight: 0.6980 chunk 471 optimal weight: 0.3980 chunk 1713 optimal weight: 0.0570 chunk 1851 optimal weight: 20.0000 chunk 1526 optimal weight: 5.9990 chunk 1699 optimal weight: 1.9990 chunk 584 optimal weight: 9.9990 chunk 1375 optimal weight: 3.9990 overall best weight: 0.8100 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 55 ASN G 123 GLN ** I 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 125 GLN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 457 ASN ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 592 GLN ** K 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS M 363 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 125 GLN O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN ** P 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 522 GLN P 540 GLN Q 63 HIS Q 268 ASN ** Q 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 432 HIS ** Q 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 25 HIS ** R 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 GLN R 268 ASN ** R 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 453 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 539 GLN R 565 GLN S 25 HIS S 92 ASN S 268 ASN S 425 HIS S 507 HIS S 522 GLN S 540 GLN ** S 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 25 HIS T 63 HIS T 268 ASN T 432 HIS ** T 507 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 522 GLN U 268 ASN ** U 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 432 HIS U 507 HIS ** V 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 231 GLN W 5 GLN ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 303 GLN X 5 GLN ** Y 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 5 GLN Z 19 GLN Z 115 HIS ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 213 ASN g 213 ASN i 217 ASN j 16 ASN j 217 ASN j 296 GLN k 217 ASN l 16 ASN l 217 ASN l 296 GLN m 16 ASN m 217 ASN ** o 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 111 ASN ** 4 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 111 ASN ** 5 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 267 GLN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 163 ASN u 267 GLN u 270 ASN v 267 GLN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 163 ASN x 270 ASN x 302 ASN y 267 GLN ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 58 GLN Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.2713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 153174 Z= 0.169 Angle : 0.617 9.715 208572 Z= 0.317 Chirality : 0.043 0.208 23376 Planarity : 0.004 0.066 27126 Dihedral : 6.251 58.152 20714 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.35 % Favored : 94.65 % Rotamer: Outliers : 3.98 % Allowed : 19.22 % Favored : 76.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.05), residues: 18816 helix: -1.58 (0.06), residues: 5334 sheet: -1.59 (0.09), residues: 3156 loop : -1.97 (0.05), residues: 10326 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP L 431 HIS 0.014 0.001 HIS N 333 PHE 0.031 0.001 PHE P 238 TYR 0.031 0.001 TYR a 353 ARG 0.010 0.000 ARG l 239 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3418 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 637 poor density : 2781 time to evaluate : 12.573 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 113 MET cc_start: 0.8190 (mtt) cc_final: 0.7971 (mtm) REVERT: E 30 GLU cc_start: 0.7094 (OUTLIER) cc_final: 0.6880 (mp0) REVERT: E 49 GLU cc_start: 0.7509 (pt0) cc_final: 0.7069 (pt0) REVERT: F 70 ASN cc_start: 0.7909 (OUTLIER) cc_final: 0.7316 (m110) REVERT: G 106 ASN cc_start: 0.8428 (p0) cc_final: 0.7902 (p0) REVERT: G 113 MET cc_start: 0.8251 (mtt) cc_final: 0.8038 (mtt) REVERT: H 49 GLU cc_start: 0.7565 (pt0) cc_final: 0.7137 (pt0) REVERT: H 70 ASN cc_start: 0.7580 (OUTLIER) cc_final: 0.6844 (m-40) REVERT: H 113 MET cc_start: 0.8387 (mtt) cc_final: 0.8047 (mtm) REVERT: I 113 MET cc_start: 0.8247 (mtt) cc_final: 0.7790 (mtm) REVERT: J 13 LEU cc_start: 0.7017 (OUTLIER) cc_final: 0.6529 (mt) REVERT: J 396 TRP cc_start: 0.6709 (m100) cc_final: 0.6300 (m-90) REVERT: J 399 ASP cc_start: 0.5876 (p0) cc_final: 0.4926 (p0) REVERT: J 518 ILE cc_start: 0.9126 (mm) cc_final: 0.8923 (mm) REVERT: J 570 ILE cc_start: 0.8947 (tt) cc_final: 0.8741 (tt) REVERT: J 660 LEU cc_start: 0.8775 (tt) cc_final: 0.8414 (pt) REVERT: K 100 VAL cc_start: 0.9066 (OUTLIER) cc_final: 0.8860 (p) REVERT: K 410 TRP cc_start: 0.6741 (p-90) cc_final: 0.6154 (p-90) REVERT: K 475 LEU cc_start: 0.7441 (mt) cc_final: 0.7115 (mt) REVERT: L 13 LEU cc_start: 0.7031 (OUTLIER) cc_final: 0.6628 (mt) REVERT: L 112 GLU cc_start: 0.6590 (mp0) cc_final: 0.6374 (mp0) REVERT: L 223 LEU cc_start: 0.2015 (OUTLIER) cc_final: 0.1813 (pt) REVERT: M 13 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6666 (mt) REVERT: M 368 TYR cc_start: 0.8152 (t80) cc_final: 0.7689 (t80) REVERT: M 396 TRP cc_start: 0.6537 (m100) cc_final: 0.6174 (m-90) REVERT: M 570 ILE cc_start: 0.9073 (tt) cc_final: 0.8807 (tt) REVERT: M 703 GLU cc_start: 0.7219 (tm-30) cc_final: 0.6883 (tm-30) REVERT: N 100 VAL cc_start: 0.9074 (OUTLIER) cc_final: 0.8862 (p) REVERT: N 410 TRP cc_start: 0.6522 (p-90) cc_final: 0.6098 (p-90) REVERT: O 6 LEU cc_start: 0.8450 (tt) cc_final: 0.8173 (tp) REVERT: O 13 LEU cc_start: 0.7253 (OUTLIER) cc_final: 0.7000 (mt) REVERT: O 194 ASP cc_start: 0.7394 (m-30) cc_final: 0.7106 (m-30) REVERT: O 667 PHE cc_start: 0.8356 (m-80) cc_final: 0.8133 (m-80) REVERT: P 22 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7125 (mt-10) REVERT: P 166 THR cc_start: 0.7492 (OUTLIER) cc_final: 0.6990 (p) REVERT: P 202 ILE cc_start: 0.8333 (tp) cc_final: 0.8103 (tt) REVERT: P 256 TYR cc_start: 0.6916 (OUTLIER) cc_final: 0.5913 (p90) REVERT: P 564 LEU cc_start: 0.8237 (OUTLIER) cc_final: 0.7643 (tt) REVERT: Q 14 ASP cc_start: 0.7112 (t0) cc_final: 0.6495 (m-30) REVERT: Q 322 ASP cc_start: 0.6041 (OUTLIER) cc_final: 0.5816 (t0) REVERT: R 39 THR cc_start: 0.8978 (OUTLIER) cc_final: 0.8679 (m) REVERT: R 166 THR cc_start: 0.7475 (OUTLIER) cc_final: 0.6992 (p) REVERT: R 437 HIS cc_start: 0.8034 (OUTLIER) cc_final: 0.7634 (m-70) REVERT: R 456 MET cc_start: 0.7352 (mtp) cc_final: 0.7058 (ttm) REVERT: S 22 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7033 (mt-10) REVERT: S 166 THR cc_start: 0.7307 (OUTLIER) cc_final: 0.6758 (p) REVERT: S 202 ILE cc_start: 0.8285 (tp) cc_final: 0.7968 (tt) REVERT: S 256 TYR cc_start: 0.6784 (OUTLIER) cc_final: 0.5580 (p90) REVERT: S 420 CYS cc_start: 0.7924 (t) cc_final: 0.7037 (p) REVERT: S 428 SER cc_start: 0.5225 (m) cc_final: 0.4942 (p) REVERT: S 532 LEU cc_start: 0.6885 (tp) cc_final: 0.6555 (tp) REVERT: T 14 ASP cc_start: 0.7094 (t0) cc_final: 0.6786 (m-30) REVERT: T 202 ILE cc_start: 0.8345 (tp) cc_final: 0.8139 (tp) REVERT: T 317 ARG cc_start: 0.5984 (mtm110) cc_final: 0.5753 (ttp-110) REVERT: U 13 ASP cc_start: 0.6868 (m-30) cc_final: 0.6647 (m-30) REVERT: U 166 THR cc_start: 0.7573 (OUTLIER) cc_final: 0.7125 (p) REVERT: U 881 TRP cc_start: 0.7373 (t60) cc_final: 0.7090 (t60) REVERT: V 17 MET cc_start: 0.7455 (tpp) cc_final: 0.7173 (tpp) REVERT: V 51 GLU cc_start: 0.6872 (OUTLIER) cc_final: 0.6511 (tt0) REVERT: V 299 TRP cc_start: 0.7698 (m-90) cc_final: 0.7382 (m-90) REVERT: V 341 ASN cc_start: 0.8403 (t0) cc_final: 0.7937 (m-40) REVERT: V 382 ILE cc_start: 0.8857 (OUTLIER) cc_final: 0.8530 (mm) REVERT: V 398 ILE cc_start: 0.9481 (mm) cc_final: 0.9029 (mm) REVERT: W 71 ASP cc_start: 0.7589 (m-30) cc_final: 0.7233 (m-30) REVERT: W 322 TYR cc_start: 0.6371 (OUTLIER) cc_final: 0.6160 (p90) REVERT: W 336 LYS cc_start: 0.8757 (ttmt) cc_final: 0.8516 (tttt) REVERT: W 341 ASN cc_start: 0.8382 (t0) cc_final: 0.7896 (m-40) REVERT: X 299 TRP cc_start: 0.7537 (m-90) cc_final: 0.7232 (m-90) REVERT: X 341 ASN cc_start: 0.8363 (t0) cc_final: 0.7890 (m-40) REVERT: X 364 LEU cc_start: 0.9118 (mp) cc_final: 0.8874 (mt) REVERT: Y 63 MET cc_start: 0.8315 (tmm) cc_final: 0.7984 (tmm) REVERT: Y 299 TRP cc_start: 0.7711 (m-90) cc_final: 0.7464 (m-10) REVERT: Y 341 ASN cc_start: 0.8504 (t0) cc_final: 0.8093 (m-40) REVERT: Z 299 TRP cc_start: 0.7612 (m-90) cc_final: 0.7268 (m-10) REVERT: Z 341 ASN cc_start: 0.8352 (t0) cc_final: 0.7888 (m-40) REVERT: Z 398 ILE cc_start: 0.9434 (mm) cc_final: 0.9125 (mm) REVERT: a 341 ASN cc_start: 0.8432 (t0) cc_final: 0.7966 (m-40) REVERT: b 44 ASP cc_start: 0.8578 (m-30) cc_final: 0.8047 (m-30) REVERT: b 59 ILE cc_start: 0.9168 (pt) cc_final: 0.8931 (pt) REVERT: b 112 TRP cc_start: 0.8337 (p-90) cc_final: 0.7356 (p-90) REVERT: b 155 ASP cc_start: 0.7954 (m-30) cc_final: 0.7685 (m-30) REVERT: c 59 ILE cc_start: 0.9214 (pt) cc_final: 0.8930 (pt) REVERT: c 155 ASP cc_start: 0.7960 (m-30) cc_final: 0.7693 (m-30) REVERT: d 20 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7245 (mp0) REVERT: d 31 MET cc_start: 0.8689 (ttm) cc_final: 0.8391 (ttm) REVERT: d 112 TRP cc_start: 0.8370 (p-90) cc_final: 0.8135 (p-90) REVERT: d 114 LYS cc_start: 0.8619 (mtpt) cc_final: 0.8385 (mtmt) REVERT: d 155 ASP cc_start: 0.7899 (m-30) cc_final: 0.7598 (m-30) REVERT: e 44 ASP cc_start: 0.8539 (m-30) cc_final: 0.8150 (m-30) REVERT: e 59 ILE cc_start: 0.9159 (pt) cc_final: 0.8939 (pt) REVERT: e 64 LYS cc_start: 0.8303 (mttp) cc_final: 0.8059 (mttt) REVERT: e 112 TRP cc_start: 0.8380 (p-90) cc_final: 0.7641 (p-90) REVERT: e 134 TYR cc_start: 0.8527 (m-80) cc_final: 0.7955 (m-80) REVERT: e 140 ASP cc_start: 0.8157 (t0) cc_final: 0.7879 (t0) REVERT: f 59 ILE cc_start: 0.9213 (pt) cc_final: 0.8882 (pt) REVERT: f 114 LYS cc_start: 0.8616 (mtpt) cc_final: 0.8032 (mtmt) REVERT: f 140 ASP cc_start: 0.7933 (t0) cc_final: 0.7606 (t0) REVERT: f 155 ASP cc_start: 0.7966 (m-30) cc_final: 0.7673 (m-30) REVERT: g 112 TRP cc_start: 0.8392 (p-90) cc_final: 0.8139 (p-90) REVERT: g 155 ASP cc_start: 0.8027 (m-30) cc_final: 0.7767 (m-30) REVERT: h 85 LEU cc_start: 0.8963 (mp) cc_final: 0.8756 (mt) REVERT: h 151 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8577 (p) REVERT: h 224 MET cc_start: 0.8338 (mtt) cc_final: 0.8057 (mtt) REVERT: i 245 ASP cc_start: 0.6407 (t0) cc_final: 0.6175 (t0) REVERT: j 148 TYR cc_start: 0.8159 (m-80) cc_final: 0.7887 (m-80) REVERT: j 151 THR cc_start: 0.8955 (OUTLIER) cc_final: 0.8648 (p) REVERT: k 29 VAL cc_start: 0.8824 (OUTLIER) cc_final: 0.8576 (m) REVERT: k 85 LEU cc_start: 0.9016 (mp) cc_final: 0.8791 (mt) REVERT: k 129 PHE cc_start: 0.8159 (OUTLIER) cc_final: 0.7834 (p90) REVERT: k 151 THR cc_start: 0.8995 (OUTLIER) cc_final: 0.8615 (p) REVERT: k 224 MET cc_start: 0.8246 (mtt) cc_final: 0.7932 (mtt) REVERT: l 44 ASP cc_start: 0.6104 (t0) cc_final: 0.5902 (t0) REVERT: l 151 THR cc_start: 0.8920 (OUTLIER) cc_final: 0.8637 (p) REVERT: m 29 VAL cc_start: 0.8763 (OUTLIER) cc_final: 0.8535 (m) REVERT: m 151 THR cc_start: 0.8883 (OUTLIER) cc_final: 0.8595 (p) REVERT: m 329 MET cc_start: 0.7901 (mtp) cc_final: 0.7667 (ttm) REVERT: n 67 THR cc_start: 0.8450 (p) cc_final: 0.8189 (m) REVERT: n 138 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8506 (pp) REVERT: o 67 THR cc_start: 0.8588 (OUTLIER) cc_final: 0.8313 (m) REVERT: o 138 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8575 (pp) REVERT: p 55 ASN cc_start: 0.8543 (t0) cc_final: 0.8278 (m110) REVERT: p 67 THR cc_start: 0.8632 (p) cc_final: 0.8349 (m) REVERT: p 125 ASP cc_start: 0.7370 (p0) cc_final: 0.7051 (p0) REVERT: p 138 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8591 (pp) REVERT: p 145 MET cc_start: 0.8771 (tmm) cc_final: 0.7945 (ttp) REVERT: q 67 THR cc_start: 0.8420 (p) cc_final: 0.8107 (m) REVERT: q 138 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8447 (pp) REVERT: r 138 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8498 (pp) REVERT: r 145 MET cc_start: 0.8497 (ttp) cc_final: 0.7743 (ttp) REVERT: s 138 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8560 (pp) REVERT: 1 70 VAL cc_start: 0.8748 (m) cc_final: 0.8468 (m) REVERT: 3 142 ASP cc_start: 0.8269 (p0) cc_final: 0.7944 (p0) REVERT: t 192 TYR cc_start: 0.7993 (t80) cc_final: 0.7748 (t80) REVERT: u 245 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8185 (mt) REVERT: u 390 ARG cc_start: 0.7541 (ttm110) cc_final: 0.7312 (ttm110) REVERT: v 98 LEU cc_start: 0.8891 (tt) cc_final: 0.8586 (tt) REVERT: w 269 ASP cc_start: 0.7356 (t0) cc_final: 0.7022 (t0) REVERT: w 346 GLU cc_start: 0.6731 (pt0) cc_final: 0.6333 (tt0) REVERT: w 380 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8577 (mp) REVERT: x 245 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8187 (mt) REVERT: x 269 ASP cc_start: 0.7068 (t0) cc_final: 0.6841 (t0) REVERT: y 98 LEU cc_start: 0.8856 (tt) cc_final: 0.8541 (tt) REVERT: z 142 ASP cc_start: 0.8095 (p0) cc_final: 0.7767 (p0) outliers start: 637 outliers final: 376 residues processed: 3200 average time/residue: 1.1889 time to fit residues: 6778.7331 Evaluate side-chains 2869 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 2451 time to evaluate : 11.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain E residue 30 GLU Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 107 THR Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain G residue 96 ILE Chi-restraints excluded: chain H residue 44 SER Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 636 TYR Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 100 VAL Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 341 SER Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 496 VAL Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 636 TYR Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 687 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 223 LEU Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 13 LEU Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 363 GLN Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 687 LEU Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 3 LEU Chi-restraints excluded: chain N residue 13 LEU Chi-restraints excluded: chain N residue 100 VAL Chi-restraints excluded: chain N residue 162 LEU Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 341 SER Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 427 VAL Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 536 THR Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 100 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 359 VAL Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 625 ILE Chi-restraints excluded: chain O residue 688 HIS Chi-restraints excluded: chain P residue 104 TYR Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 365 LEU Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 564 LEU Chi-restraints excluded: chain P residue 849 GLU Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain P residue 860 SER Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 204 GLU Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 268 ASN Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 322 ASP Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain Q residue 592 LEU Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 268 ASN Chi-restraints excluded: chain R residue 298 ASN Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 437 HIS Chi-restraints excluded: chain R residue 503 LEU Chi-restraints excluded: chain R residue 529 THR Chi-restraints excluded: chain R residue 564 LEU Chi-restraints excluded: chain R residue 572 MET Chi-restraints excluded: chain R residue 592 LEU Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 849 GLU Chi-restraints excluded: chain R residue 859 ILE Chi-restraints excluded: chain R residue 860 SER Chi-restraints excluded: chain R residue 900 THR Chi-restraints excluded: chain R residue 901 LEU Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 104 TYR Chi-restraints excluded: chain S residue 166 THR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 298 ASN Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 568 ILE Chi-restraints excluded: chain S residue 849 GLU Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 859 ILE Chi-restraints excluded: chain S residue 860 SER Chi-restraints excluded: chain S residue 863 ILE Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 204 GLU Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 322 ASP Chi-restraints excluded: chain T residue 353 ASP Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 826 VAL Chi-restraints excluded: chain T residue 860 SER Chi-restraints excluded: chain T residue 900 THR Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 503 LEU Chi-restraints excluded: chain U residue 529 THR Chi-restraints excluded: chain U residue 564 LEU Chi-restraints excluded: chain U residue 592 LEU Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 849 GLU Chi-restraints excluded: chain U residue 859 ILE Chi-restraints excluded: chain U residue 860 SER Chi-restraints excluded: chain U residue 901 LEU Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 382 ILE Chi-restraints excluded: chain V residue 390 LEU Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 51 GLU Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 185 TYR Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 259 LEU Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 390 LEU Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 335 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 390 LEU Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 51 GLU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 185 TYR Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain a residue 390 LEU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain d residue 20 GLU Chi-restraints excluded: chain d residue 27 THR Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 213 ASN Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain g residue 27 THR Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 210 ASP Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 97 THR Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 151 THR Chi-restraints excluded: chain h residue 183 VAL Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 97 THR Chi-restraints excluded: chain i residue 117 VAL Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 128 VAL Chi-restraints excluded: chain j residue 151 THR Chi-restraints excluded: chain j residue 320 THR Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 151 THR Chi-restraints excluded: chain k residue 183 VAL Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 43 GLU Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 151 THR Chi-restraints excluded: chain l residue 183 VAL Chi-restraints excluded: chain l residue 320 THR Chi-restraints excluded: chain l residue 322 GLU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 117 VAL Chi-restraints excluded: chain m residue 151 THR Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 138 LEU Chi-restraints excluded: chain o residue 27 ASP Chi-restraints excluded: chain o residue 51 ASN Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 138 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 129 ASN Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 138 LEU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 51 ASN Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 138 LEU Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 129 ASN Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 84 ILE Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 84 ILE Chi-restraints excluded: chain 4 residue 85 GLN Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 109 THR Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 140 VAL Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 334 ARG Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 182 VAL Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 140 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 387 MET Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 48 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 334 ARG Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 85 GLN Chi-restraints excluded: chain z residue 89 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1693 optimal weight: 6.9990 chunk 1288 optimal weight: 4.9990 chunk 889 optimal weight: 6.9990 chunk 189 optimal weight: 6.9990 chunk 817 optimal weight: 8.9990 chunk 1150 optimal weight: 0.0070 chunk 1720 optimal weight: 5.9990 chunk 1821 optimal weight: 10.0000 chunk 898 optimal weight: 8.9990 chunk 1630 optimal weight: 7.9990 chunk 490 optimal weight: 10.0000 overall best weight: 5.0006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 3 ASN G 123 GLN I 55 ASN ** I 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 GLN J 125 GLN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS J 387 HIS J 388 ASN ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 592 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 333 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 387 HIS ** K 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS L 387 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 125 GLN ** M 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 181 ASN M 333 HIS M 363 GLN M 387 HIS ** M 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS N 387 HIS ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 125 GLN O 333 HIS O 387 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN ** P 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 268 ASN ** Q 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 432 HIS Q 882 GLN ** R 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 268 ASN ** R 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 453 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 268 ASN T 268 ASN T 270 GLN ** T 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 432 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 182 GLN U 208 ASN U 268 ASN ** U 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 432 HIS U 507 HIS W 20 GLN W 115 HIS ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 405 GLN ** X 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 20 GLN X 405 GLN ** Y 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 20 GLN ** Y 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 403 ASN Y 405 GLN Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 20 GLN b 29 GLN d 29 GLN e 29 GLN g 29 GLN h 217 ASN h 289 ASN j 16 ASN j 296 GLN k 217 ASN k 296 GLN l 16 ASN l 45 ASN l 296 GLN ** 1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 436 GLN u 163 ASN ** u 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 270 ASN ** v 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 436 GLN ** w 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 270 ASN ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.3107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.080 153174 Z= 0.445 Angle : 0.729 12.239 208572 Z= 0.372 Chirality : 0.049 0.281 23376 Planarity : 0.005 0.063 27126 Dihedral : 6.252 57.620 20692 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.31 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.89 % Favored : 93.08 % Rotamer: Outliers : 6.17 % Allowed : 19.56 % Favored : 74.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.53 (0.06), residues: 18816 helix: -1.28 (0.07), residues: 5388 sheet: -1.57 (0.08), residues: 3264 loop : -1.94 (0.06), residues: 10164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP S 709 HIS 0.009 0.002 HIS U 432 PHE 0.029 0.002 PHE i 129 TYR 0.023 0.002 TYR V 322 ARG 0.008 0.001 ARG 5 46 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3440 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 988 poor density : 2452 time to evaluate : 12.535 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 8 GLN cc_start: 0.7991 (mp10) cc_final: 0.7711 (mp10) REVERT: D 113 MET cc_start: 0.8254 (mtt) cc_final: 0.8044 (mtt) REVERT: E 62 ASP cc_start: 0.7799 (p0) cc_final: 0.7183 (p0) REVERT: E 86 ARG cc_start: 0.8181 (mtp85) cc_final: 0.7750 (mtp85) REVERT: F 70 ASN cc_start: 0.8182 (OUTLIER) cc_final: 0.7467 (m-40) REVERT: G 70 ASN cc_start: 0.7475 (t0) cc_final: 0.7071 (t0) REVERT: G 113 MET cc_start: 0.8359 (mtt) cc_final: 0.8069 (mtt) REVERT: H 62 ASP cc_start: 0.7787 (p0) cc_final: 0.7223 (p0) REVERT: H 113 MET cc_start: 0.8428 (mtt) cc_final: 0.8083 (mtm) REVERT: I 70 ASN cc_start: 0.7938 (OUTLIER) cc_final: 0.7484 (m-40) REVERT: J 13 LEU cc_start: 0.6944 (OUTLIER) cc_final: 0.6497 (mt) REVERT: J 396 TRP cc_start: 0.6966 (m100) cc_final: 0.6318 (m-90) REVERT: J 570 ILE cc_start: 0.9091 (tt) cc_final: 0.8886 (tt) REVERT: J 660 LEU cc_start: 0.8661 (tt) cc_final: 0.8284 (pt) REVERT: K 13 LEU cc_start: 0.7398 (OUTLIER) cc_final: 0.6983 (mt) REVERT: K 100 VAL cc_start: 0.9118 (OUTLIER) cc_final: 0.8879 (p) REVERT: K 348 GLU cc_start: 0.6881 (tp30) cc_final: 0.5790 (mm-30) REVERT: K 410 TRP cc_start: 0.7105 (p-90) cc_final: 0.6576 (p-90) REVERT: L 6 LEU cc_start: 0.8293 (OUTLIER) cc_final: 0.7688 (tp) REVERT: L 660 LEU cc_start: 0.8643 (tt) cc_final: 0.8369 (pt) REVERT: M 13 LEU cc_start: 0.7210 (OUTLIER) cc_final: 0.6769 (mt) REVERT: M 396 TRP cc_start: 0.6930 (m100) cc_final: 0.6348 (m-90) REVERT: M 570 ILE cc_start: 0.9133 (tt) cc_final: 0.8897 (tt) REVERT: N 13 LEU cc_start: 0.7490 (OUTLIER) cc_final: 0.7059 (mt) REVERT: N 100 VAL cc_start: 0.9137 (OUTLIER) cc_final: 0.8912 (p) REVERT: N 410 TRP cc_start: 0.6980 (p-90) cc_final: 0.6085 (p-90) REVERT: O 13 LEU cc_start: 0.7352 (OUTLIER) cc_final: 0.7027 (mt) REVERT: O 194 ASP cc_start: 0.7601 (m-30) cc_final: 0.7229 (m-30) REVERT: O 667 PHE cc_start: 0.8565 (m-80) cc_final: 0.8269 (m-80) REVERT: P 166 THR cc_start: 0.7624 (OUTLIER) cc_final: 0.7170 (p) REVERT: P 321 ASP cc_start: 0.5050 (OUTLIER) cc_final: 0.4220 (p0) REVERT: P 353 ASP cc_start: 0.6197 (OUTLIER) cc_final: 0.5992 (p0) REVERT: Q 322 ASP cc_start: 0.6102 (OUTLIER) cc_final: 0.5867 (t0) REVERT: R 147 TYR cc_start: 0.4168 (p90) cc_final: 0.3919 (p90) REVERT: R 166 THR cc_start: 0.7700 (OUTLIER) cc_final: 0.7247 (p) REVERT: R 266 MET cc_start: 0.6611 (OUTLIER) cc_final: 0.5063 (ppp) REVERT: S 166 THR cc_start: 0.7249 (OUTLIER) cc_final: 0.6693 (p) REVERT: S 202 ILE cc_start: 0.8356 (tp) cc_final: 0.8005 (tt) REVERT: S 321 ASP cc_start: 0.5168 (OUTLIER) cc_final: 0.4447 (p0) REVERT: S 420 CYS cc_start: 0.8352 (t) cc_final: 0.8045 (t) REVERT: S 428 SER cc_start: 0.5078 (m) cc_final: 0.4773 (p) REVERT: T 139 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: T 202 ILE cc_start: 0.8380 (tp) cc_final: 0.8073 (tt) REVERT: T 365 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7949 (tp) REVERT: U 166 THR cc_start: 0.7670 (OUTLIER) cc_final: 0.7270 (p) REVERT: U 184 ASN cc_start: 0.7128 (OUTLIER) cc_final: 0.6873 (p0) REVERT: U 196 LEU cc_start: 0.7684 (mt) cc_final: 0.7315 (mt) REVERT: U 355 LEU cc_start: 0.7207 (OUTLIER) cc_final: 0.6944 (mt) REVERT: U 557 ARG cc_start: 0.7760 (OUTLIER) cc_final: 0.7533 (ttm170) REVERT: U 881 TRP cc_start: 0.7454 (t60) cc_final: 0.7144 (t60) REVERT: V 240 TRP cc_start: 0.9424 (OUTLIER) cc_final: 0.8644 (p90) REVERT: V 299 TRP cc_start: 0.7791 (m-90) cc_final: 0.7380 (m-90) REVERT: V 341 ASN cc_start: 0.8481 (t0) cc_final: 0.7942 (m-40) REVERT: W 322 TYR cc_start: 0.7515 (OUTLIER) cc_final: 0.6796 (p90) REVERT: W 336 LYS cc_start: 0.8860 (ttmt) cc_final: 0.8588 (tttt) REVERT: W 341 ASN cc_start: 0.8421 (t0) cc_final: 0.7844 (m-40) REVERT: W 398 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9104 (mm) REVERT: X 299 TRP cc_start: 0.7723 (m-90) cc_final: 0.7358 (m-90) REVERT: Y 299 TRP cc_start: 0.7818 (m-90) cc_final: 0.7409 (m-90) REVERT: Y 341 ASN cc_start: 0.8645 (t0) cc_final: 0.8101 (m-40) REVERT: Z 299 TRP cc_start: 0.7739 (m-90) cc_final: 0.7394 (m-10) REVERT: Z 322 TYR cc_start: 0.7211 (OUTLIER) cc_final: 0.6724 (p90) REVERT: Z 336 LYS cc_start: 0.8833 (ttmt) cc_final: 0.8592 (tttt) REVERT: Z 341 ASN cc_start: 0.8406 (t0) cc_final: 0.7852 (m-40) REVERT: Z 382 ILE cc_start: 0.8923 (OUTLIER) cc_final: 0.8647 (mm) REVERT: b 59 ILE cc_start: 0.9135 (pt) cc_final: 0.8865 (pt) REVERT: b 155 ASP cc_start: 0.7959 (m-30) cc_final: 0.7685 (m-30) REVERT: c 59 ILE cc_start: 0.9181 (pt) cc_final: 0.8899 (pt) REVERT: c 140 ASP cc_start: 0.8220 (t0) cc_final: 0.7762 (t0) REVERT: c 155 ASP cc_start: 0.7945 (m-30) cc_final: 0.7680 (m-30) REVERT: d 31 MET cc_start: 0.8828 (ttm) cc_final: 0.8527 (ttm) REVERT: d 112 TRP cc_start: 0.8583 (p-90) cc_final: 0.8030 (p-90) REVERT: d 114 LYS cc_start: 0.8781 (mtpt) cc_final: 0.8422 (mttt) REVERT: d 155 ASP cc_start: 0.7990 (m-30) cc_final: 0.7692 (m-30) REVERT: e 44 ASP cc_start: 0.8473 (m-30) cc_final: 0.8158 (m-30) REVERT: e 59 ILE cc_start: 0.9139 (pt) cc_final: 0.8880 (pt) REVERT: e 134 TYR cc_start: 0.8583 (m-80) cc_final: 0.8247 (m-80) REVERT: f 59 ILE cc_start: 0.9170 (pt) cc_final: 0.8867 (pt) REVERT: f 64 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.8094 (mptt) REVERT: f 114 LYS cc_start: 0.8736 (mtpt) cc_final: 0.8220 (mtmt) REVERT: f 140 ASP cc_start: 0.8328 (t0) cc_final: 0.7827 (t0) REVERT: f 155 ASP cc_start: 0.7993 (m-30) cc_final: 0.7633 (m-30) REVERT: g 49 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.7894 (pm20) REVERT: g 114 LYS cc_start: 0.8938 (mtpt) cc_final: 0.8598 (mtmt) REVERT: g 155 ASP cc_start: 0.8056 (m-30) cc_final: 0.7774 (m-30) REVERT: g 172 LYS cc_start: 0.9061 (mtmt) cc_final: 0.8803 (mtmm) REVERT: h 29 VAL cc_start: 0.8993 (OUTLIER) cc_final: 0.8733 (m) REVERT: h 85 LEU cc_start: 0.9023 (mp) cc_final: 0.8822 (mt) REVERT: h 129 PHE cc_start: 0.8308 (OUTLIER) cc_final: 0.7940 (p90) REVERT: h 151 THR cc_start: 0.8958 (t) cc_final: 0.8653 (p) REVERT: h 224 MET cc_start: 0.8380 (mtt) cc_final: 0.8022 (mtt) REVERT: k 29 VAL cc_start: 0.8937 (OUTLIER) cc_final: 0.8700 (m) REVERT: k 85 LEU cc_start: 0.9069 (mp) cc_final: 0.8854 (mt) REVERT: k 129 PHE cc_start: 0.8300 (OUTLIER) cc_final: 0.7978 (p90) REVERT: l 342 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7432 (mt-10) REVERT: m 29 VAL cc_start: 0.8956 (OUTLIER) cc_final: 0.8727 (m) REVERT: p 68 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8836 (pp) REVERT: p 145 MET cc_start: 0.8815 (tmm) cc_final: 0.8009 (ttp) REVERT: r 145 MET cc_start: 0.8497 (ttp) cc_final: 0.7851 (ttp) REVERT: s 145 MET cc_start: 0.8748 (tmm) cc_final: 0.7999 (ttp) REVERT: 1 47 ASP cc_start: 0.8735 (p0) cc_final: 0.8485 (p0) REVERT: 1 147 GLN cc_start: 0.8268 (tp40) cc_final: 0.8046 (tp40) REVERT: 3 142 ASP cc_start: 0.8248 (p0) cc_final: 0.7957 (p0) REVERT: 4 47 ASP cc_start: 0.8679 (p0) cc_final: 0.8460 (p0) REVERT: t 55 GLU cc_start: 0.7311 (mt-10) cc_final: 0.7088 (mt-10) REVERT: u 245 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8306 (mt) REVERT: u 269 ASP cc_start: 0.7197 (t0) cc_final: 0.6977 (t0) REVERT: u 359 GLU cc_start: 0.7439 (mp0) cc_final: 0.7138 (mp0) REVERT: v 98 LEU cc_start: 0.9046 (tt) cc_final: 0.8795 (tt) REVERT: w 170 ILE cc_start: 0.8381 (OUTLIER) cc_final: 0.8042 (tt) REVERT: w 269 ASP cc_start: 0.7536 (t0) cc_final: 0.7306 (t0) REVERT: w 380 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8627 (mp) REVERT: x 359 GLU cc_start: 0.7341 (mp0) cc_final: 0.7139 (mp0) REVERT: z 142 ASP cc_start: 0.8208 (p0) cc_final: 0.7879 (p0) outliers start: 988 outliers final: 686 residues processed: 3127 average time/residue: 1.2133 time to fit residues: 6727.4780 Evaluate side-chains 2985 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 726 poor density : 2259 time to evaluate : 11.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 104 MET Chi-restraints excluded: chain E residue 107 THR Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain F residue 110 VAL Chi-restraints excluded: chain G residue 55 ASN Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain G residue 96 ILE Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 58 CYS Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 85 LEU Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 130 MET Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 471 ASP Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 496 VAL Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 585 VAL Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 636 TYR Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 100 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 341 SER Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 427 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 466 VAL Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 496 VAL Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 528 SER Chi-restraints excluded: chain K residue 608 ILE Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 636 TYR Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 6 LEU Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 483 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 496 VAL Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 13 LEU Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 55 MET Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 145 THR Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 496 VAL Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 511 TYR Chi-restraints excluded: chain M residue 608 ILE Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 3 LEU Chi-restraints excluded: chain N residue 13 LEU Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 100 VAL Chi-restraints excluded: chain N residue 145 THR Chi-restraints excluded: chain N residue 162 LEU Chi-restraints excluded: chain N residue 195 LEU Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 335 THR Chi-restraints excluded: chain N residue 341 SER Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 528 SER Chi-restraints excluded: chain N residue 608 ILE Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 687 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 100 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 496 VAL Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 528 SER Chi-restraints excluded: chain O residue 608 ILE Chi-restraints excluded: chain O residue 688 HIS Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 37 SER Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 184 ASN Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 260 VAL Chi-restraints excluded: chain P residue 268 ASN Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 300 SER Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 327 THR Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 365 LEU Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 454 ILE Chi-restraints excluded: chain P residue 497 LEU Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 849 GLU Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 860 SER Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 204 GLU Chi-restraints excluded: chain Q residue 208 ASN Chi-restraints excluded: chain Q residue 215 VAL Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 322 ASP Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 451 CYS Chi-restraints excluded: chain Q residue 503 LEU Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain Q residue 533 ASP Chi-restraints excluded: chain Q residue 713 MET Chi-restraints excluded: chain R residue 15 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 99 VAL Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 234 VAL Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 284 GLU Chi-restraints excluded: chain R residue 298 ASN Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 391 LEU Chi-restraints excluded: chain R residue 437 HIS Chi-restraints excluded: chain R residue 451 CYS Chi-restraints excluded: chain R residue 503 LEU Chi-restraints excluded: chain R residue 529 THR Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 564 LEU Chi-restraints excluded: chain R residue 568 ILE Chi-restraints excluded: chain R residue 572 MET Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 877 THR Chi-restraints excluded: chain R residue 900 THR Chi-restraints excluded: chain R residue 901 LEU Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 166 THR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 184 ASN Chi-restraints excluded: chain S residue 208 ASN Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 233 ASP Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 298 ASN Chi-restraints excluded: chain S residue 321 ASP Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 451 CYS Chi-restraints excluded: chain S residue 454 ILE Chi-restraints excluded: chain S residue 470 VAL Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 568 ILE Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 849 GLU Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 860 SER Chi-restraints excluded: chain S residue 863 ILE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 99 VAL Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 139 GLU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 204 GLU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 215 VAL Chi-restraints excluded: chain T residue 217 LEU Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 268 ASN Chi-restraints excluded: chain T residue 298 ASN Chi-restraints excluded: chain T residue 322 ASP Chi-restraints excluded: chain T residue 353 ASP Chi-restraints excluded: chain T residue 365 LEU Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 503 LEU Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 826 VAL Chi-restraints excluded: chain T residue 860 SER Chi-restraints excluded: chain T residue 900 THR Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 99 VAL Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 184 ASN Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 284 GLU Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain U residue 300 SER Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 365 LEU Chi-restraints excluded: chain U residue 454 ILE Chi-restraints excluded: chain U residue 503 LEU Chi-restraints excluded: chain U residue 529 THR Chi-restraints excluded: chain U residue 557 ARG Chi-restraints excluded: chain U residue 564 LEU Chi-restraints excluded: chain U residue 578 LEU Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain U residue 860 SER Chi-restraints excluded: chain U residue 901 LEU Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 100 ILE Chi-restraints excluded: chain V residue 122 LEU Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 184 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 240 TRP Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 271 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 335 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain V residue 390 LEU Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 120 LEU Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 126 MET Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 184 ASP Chi-restraints excluded: chain W residue 185 TYR Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 274 VAL Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 323 VAL Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 372 THR Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 398 ILE Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 126 MET Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 185 TYR Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 323 VAL Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain X residue 390 LEU Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 100 ILE Chi-restraints excluded: chain Y residue 122 LEU Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 184 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 271 SER Chi-restraints excluded: chain Y residue 274 VAL Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 322 TYR Chi-restraints excluded: chain Y residue 323 VAL Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 390 LEU Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 GLU Chi-restraints excluded: chain Z residue 100 ILE Chi-restraints excluded: chain Z residue 120 LEU Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 184 ASP Chi-restraints excluded: chain Z residue 185 TYR Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 271 SER Chi-restraints excluded: chain Z residue 274 VAL Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 323 VAL Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 372 THR Chi-restraints excluded: chain Z residue 382 ILE Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 93 THR Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 185 TYR Chi-restraints excluded: chain a residue 221 SER Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 271 SER Chi-restraints excluded: chain a residue 274 VAL Chi-restraints excluded: chain a residue 315 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 323 VAL Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain a residue 390 LEU Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 224 THR Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 216 VAL Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 210 ASP Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain e residue 224 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain f residue 210 ASP Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 49 GLN Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 224 THR Chi-restraints excluded: chain h residue 4 VAL Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 41 ILE Chi-restraints excluded: chain h residue 43 GLU Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 217 ASN Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain h residue 338 VAL Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 117 VAL Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain i residue 322 GLU Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 4 VAL Chi-restraints excluded: chain j residue 20 LEU Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 93 LYS Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 225 ILE Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 41 ILE Chi-restraints excluded: chain k residue 43 GLU Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain k residue 338 VAL Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 320 THR Chi-restraints excluded: chain l residue 322 GLU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 43 GLU Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 93 LYS Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 117 VAL Chi-restraints excluded: chain m residue 225 ILE Chi-restraints excluded: chain m residue 320 THR Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 27 ASP Chi-restraints excluded: chain n residue 36 LEU Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 95 ASP Chi-restraints excluded: chain n residue 112 THR Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 95 ASP Chi-restraints excluded: chain o residue 112 THR Chi-restraints excluded: chain o residue 152 ILE Chi-restraints excluded: chain p residue 27 ASP Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 42 VAL Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 99 MET Chi-restraints excluded: chain p residue 112 THR Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 95 ASP Chi-restraints excluded: chain q residue 112 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain q residue 152 ILE Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 67 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 81 MET Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 112 THR Chi-restraints excluded: chain r residue 123 THR Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain s residue 36 LEU Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 99 MET Chi-restraints excluded: chain s residue 112 THR Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 52 TRP Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 84 ILE Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 52 TRP Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 34 SER Chi-restraints excluded: chain 3 residue 65 THR Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 86 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 65 THR Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 84 ILE Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 109 THR Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 52 TRP Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 48 THR Chi-restraints excluded: chain t residue 140 VAL Chi-restraints excluded: chain t residue 165 VAL Chi-restraints excluded: chain t residue 170 ILE Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 199 LEU Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 303 ASP Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 356 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 48 THR Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 165 VAL Chi-restraints excluded: chain u residue 170 ILE Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 356 VAL Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 165 VAL Chi-restraints excluded: chain v residue 170 ILE Chi-restraints excluded: chain v residue 258 SER Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 349 ILE Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain v residue 380 LEU Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 140 VAL Chi-restraints excluded: chain w residue 165 VAL Chi-restraints excluded: chain w residue 170 ILE Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 284 THR Chi-restraints excluded: chain w residue 303 ASP Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 387 MET Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 48 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 165 VAL Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 250 GLN Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain x residue 417 MET Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 48 THR Chi-restraints excluded: chain y residue 165 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 258 SER Chi-restraints excluded: chain y residue 284 THR Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 356 VAL Chi-restraints excluded: chain y residue 380 LEU Chi-restraints excluded: chain z residue 10 VAL Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 34 SER Chi-restraints excluded: chain z residue 52 TRP Chi-restraints excluded: chain z residue 65 THR Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 86 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 121 THR Chi-restraints excluded: chain z residue 134 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1516 optimal weight: 0.0030 chunk 1033 optimal weight: 1.9990 chunk 26 optimal weight: 5.9990 chunk 1355 optimal weight: 0.8980 chunk 751 optimal weight: 6.9990 chunk 1554 optimal weight: 5.9990 chunk 1258 optimal weight: 0.6980 chunk 2 optimal weight: 5.9990 chunk 929 optimal weight: 0.7980 chunk 1634 optimal weight: 6.9990 chunk 459 optimal weight: 10.0000 overall best weight: 0.8792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 83 ASN G 109 GLN G 123 GLN H 83 ASN J 119 HIS ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS K 388 ASN ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS ** M 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN P 425 HIS P 507 HIS ** Q 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 507 HIS ** R 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 270 GLN R 425 HIS R 876 ASN S 268 ASN T 268 ASN ** T 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 268 ASN ** U 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 19 GLN ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 231 GLN W 303 GLN W 403 ASN X 5 GLN X 19 GLN X 20 GLN X 341 ASN Y 19 GLN ** Y 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 403 ASN a 19 GLN a 20 GLN a 341 ASN a 403 ASN b 29 GLN b 81 ASN c 94 GLN d 29 GLN d 213 ASN e 29 GLN g 29 GLN h 217 ASN j 289 ASN k 289 ASN m 289 ASN ** 2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 163 ASN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 302 ASN y 270 ASN ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.3306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 153174 Z= 0.171 Angle : 0.602 9.046 208572 Z= 0.307 Chirality : 0.043 0.219 23376 Planarity : 0.004 0.068 27126 Dihedral : 5.678 56.714 20666 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 10.98 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.42 % Favored : 94.57 % Rotamer: Outliers : 4.56 % Allowed : 21.97 % Favored : 73.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.06), residues: 18816 helix: -0.69 (0.07), residues: 5334 sheet: -1.45 (0.09), residues: 3246 loop : -1.74 (0.06), residues: 10236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP S 881 HIS 0.006 0.001 HIS J 119 PHE 0.029 0.001 PHE P 238 TYR 0.038 0.001 TYR a 353 ARG 0.009 0.000 ARG O 541 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3251 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 729 poor density : 2522 time to evaluate : 12.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 113 MET cc_start: 0.8097 (mtt) cc_final: 0.7889 (mtt) REVERT: F 70 ASN cc_start: 0.8095 (OUTLIER) cc_final: 0.7534 (m110) REVERT: G 93 MET cc_start: 0.6982 (ttp) cc_final: 0.6702 (ttp) REVERT: H 113 MET cc_start: 0.8376 (mtt) cc_final: 0.7997 (mtm) REVERT: I 70 ASN cc_start: 0.8085 (OUTLIER) cc_final: 0.7421 (m-40) REVERT: J 13 LEU cc_start: 0.6872 (mt) cc_final: 0.6492 (mt) REVERT: J 396 TRP cc_start: 0.6685 (m100) cc_final: 0.6224 (m-90) REVERT: J 570 ILE cc_start: 0.9064 (tt) cc_final: 0.8853 (tt) REVERT: J 660 LEU cc_start: 0.8643 (tt) cc_final: 0.8236 (pt) REVERT: K 348 GLU cc_start: 0.6889 (tp30) cc_final: 0.5789 (mm-30) REVERT: K 410 TRP cc_start: 0.6792 (p-90) cc_final: 0.6197 (p-90) REVERT: L 116 LEU cc_start: 0.8642 (mp) cc_final: 0.8399 (mt) REVERT: L 377 PRO cc_start: 0.7729 (Cg_exo) cc_final: 0.7492 (Cg_endo) REVERT: L 525 ARG cc_start: 0.8837 (mtt180) cc_final: 0.8451 (mtt90) REVERT: L 660 LEU cc_start: 0.8568 (tt) cc_final: 0.8297 (pt) REVERT: M 13 LEU cc_start: 0.6898 (mt) cc_final: 0.6625 (mt) REVERT: M 396 TRP cc_start: 0.6815 (m100) cc_final: 0.6407 (m-90) REVERT: M 559 VAL cc_start: 0.4777 (OUTLIER) cc_final: 0.4483 (m) REVERT: M 570 ILE cc_start: 0.9102 (tt) cc_final: 0.8849 (tt) REVERT: N 410 TRP cc_start: 0.6734 (p-90) cc_final: 0.6123 (p-90) REVERT: N 555 GLU cc_start: 0.4467 (tm-30) cc_final: 0.4261 (tm-30) REVERT: N 660 LEU cc_start: 0.8636 (tt) cc_final: 0.8326 (pt) REVERT: N 687 LEU cc_start: 0.6847 (OUTLIER) cc_final: 0.6392 (mp) REVERT: O 13 LEU cc_start: 0.7232 (OUTLIER) cc_final: 0.6985 (mt) REVERT: O 194 ASP cc_start: 0.7404 (m-30) cc_final: 0.7084 (m-30) REVERT: O 525 ARG cc_start: 0.8814 (mtt180) cc_final: 0.8457 (mtt90) REVERT: O 667 PHE cc_start: 0.8478 (m-80) cc_final: 0.8207 (m-80) REVERT: P 166 THR cc_start: 0.7631 (OUTLIER) cc_final: 0.7111 (p) REVERT: P 256 TYR cc_start: 0.7144 (OUTLIER) cc_final: 0.5997 (p90) REVERT: P 353 ASP cc_start: 0.6010 (OUTLIER) cc_final: 0.5644 (p0) REVERT: Q 353 ASP cc_start: 0.6598 (OUTLIER) cc_final: 0.6248 (p0) REVERT: R 166 THR cc_start: 0.7628 (OUTLIER) cc_final: 0.7070 (p) REVERT: R 353 ASP cc_start: 0.6371 (OUTLIER) cc_final: 0.6025 (p0) REVERT: S 166 THR cc_start: 0.7342 (OUTLIER) cc_final: 0.6715 (p) REVERT: S 202 ILE cc_start: 0.8328 (tp) cc_final: 0.8002 (tt) REVERT: S 256 TYR cc_start: 0.6924 (OUTLIER) cc_final: 0.5612 (p90) REVERT: S 353 ASP cc_start: 0.6393 (OUTLIER) cc_final: 0.6034 (p0) REVERT: S 420 CYS cc_start: 0.8100 (t) cc_final: 0.7262 (p) REVERT: S 428 SER cc_start: 0.5116 (m) cc_final: 0.4905 (p) REVERT: S 833 ILE cc_start: 0.7166 (mm) cc_final: 0.6940 (mp) REVERT: T 139 GLU cc_start: 0.7345 (OUTLIER) cc_final: 0.6785 (tm-30) REVERT: T 202 ILE cc_start: 0.8367 (tp) cc_final: 0.8052 (tt) REVERT: T 353 ASP cc_start: 0.6355 (OUTLIER) cc_final: 0.5965 (p0) REVERT: U 13 ASP cc_start: 0.7401 (m-30) cc_final: 0.6860 (m-30) REVERT: U 139 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6672 (tm-30) REVERT: U 166 THR cc_start: 0.7610 (OUTLIER) cc_final: 0.7136 (p) REVERT: U 353 ASP cc_start: 0.6330 (OUTLIER) cc_final: 0.6053 (p0) REVERT: U 355 LEU cc_start: 0.7086 (OUTLIER) cc_final: 0.6850 (mp) REVERT: U 456 MET cc_start: 0.8054 (ptp) cc_final: 0.7853 (ptm) REVERT: U 719 TYR cc_start: 0.4184 (OUTLIER) cc_final: 0.3689 (m-80) REVERT: V 17 MET cc_start: 0.7057 (tpp) cc_final: 0.6063 (mtt) REVERT: V 51 GLU cc_start: 0.6896 (OUTLIER) cc_final: 0.6585 (tt0) REVERT: V 299 TRP cc_start: 0.7770 (m-90) cc_final: 0.7487 (m-90) REVERT: V 341 ASN cc_start: 0.8231 (t0) cc_final: 0.7880 (m-40) REVERT: W 322 TYR cc_start: 0.6878 (OUTLIER) cc_final: 0.6284 (p90) REVERT: W 336 LYS cc_start: 0.8763 (ttmt) cc_final: 0.8541 (tttt) REVERT: W 341 ASN cc_start: 0.8390 (t0) cc_final: 0.7900 (m-40) REVERT: W 382 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8573 (mm) REVERT: W 398 ILE cc_start: 0.9313 (mm) cc_final: 0.9018 (mm) REVERT: X 299 TRP cc_start: 0.7654 (m-90) cc_final: 0.7314 (m-90) REVERT: X 341 ASN cc_start: 0.8329 (OUTLIER) cc_final: 0.7921 (m-40) REVERT: Y 63 MET cc_start: 0.8353 (tmm) cc_final: 0.8000 (tmm) REVERT: Y 299 TRP cc_start: 0.7734 (m-90) cc_final: 0.7310 (m-10) REVERT: Y 322 TYR cc_start: 0.6238 (OUTLIER) cc_final: 0.6017 (p90) REVERT: Y 341 ASN cc_start: 0.8511 (t0) cc_final: 0.8010 (m-40) REVERT: Z 299 TRP cc_start: 0.7702 (m-90) cc_final: 0.7295 (m-10) REVERT: Z 322 TYR cc_start: 0.6611 (OUTLIER) cc_final: 0.6232 (p90) REVERT: Z 341 ASN cc_start: 0.8384 (t0) cc_final: 0.7917 (m-40) REVERT: a 341 ASN cc_start: 0.8424 (OUTLIER) cc_final: 0.7998 (m-40) REVERT: b 44 ASP cc_start: 0.8702 (m-30) cc_final: 0.8493 (m-30) REVERT: b 59 ILE cc_start: 0.9150 (pt) cc_final: 0.8904 (pt) REVERT: b 112 TRP cc_start: 0.8443 (p-90) cc_final: 0.7548 (p-90) REVERT: b 155 ASP cc_start: 0.7973 (m-30) cc_final: 0.7683 (m-30) REVERT: c 59 ILE cc_start: 0.9205 (pt) cc_final: 0.8901 (pt) REVERT: c 155 ASP cc_start: 0.7943 (m-30) cc_final: 0.7662 (m-30) REVERT: d 31 MET cc_start: 0.8789 (ttm) cc_final: 0.8486 (ttm) REVERT: d 49 GLN cc_start: 0.8355 (OUTLIER) cc_final: 0.7771 (pm20) REVERT: d 112 TRP cc_start: 0.8440 (p-90) cc_final: 0.8153 (p-90) REVERT: d 114 LYS cc_start: 0.8534 (mtpt) cc_final: 0.8301 (mtmt) REVERT: d 155 ASP cc_start: 0.8033 (m-30) cc_final: 0.7760 (m-30) REVERT: e 59 ILE cc_start: 0.9161 (pt) cc_final: 0.8894 (pt) REVERT: e 112 TRP cc_start: 0.8413 (p-90) cc_final: 0.7440 (p-90) REVERT: f 59 ILE cc_start: 0.9208 (pt) cc_final: 0.8891 (pt) REVERT: g 112 TRP cc_start: 0.8376 (p-90) cc_final: 0.7971 (p-90) REVERT: g 114 LYS cc_start: 0.8699 (mtpt) cc_final: 0.8451 (mtmt) REVERT: g 155 ASP cc_start: 0.8103 (m-30) cc_final: 0.7866 (m-30) REVERT: g 172 LYS cc_start: 0.9035 (mtmt) cc_final: 0.8695 (mtmm) REVERT: h 29 VAL cc_start: 0.8943 (OUTLIER) cc_final: 0.8650 (m) REVERT: h 129 PHE cc_start: 0.8264 (OUTLIER) cc_final: 0.7856 (p90) REVERT: h 176 MET cc_start: 0.7777 (mmm) cc_final: 0.7516 (mmm) REVERT: h 224 MET cc_start: 0.8352 (mtt) cc_final: 0.8045 (mtt) REVERT: i 53 MET cc_start: 0.8363 (tmm) cc_final: 0.8136 (tmm) REVERT: k 29 VAL cc_start: 0.8837 (OUTLIER) cc_final: 0.8577 (m) REVERT: k 129 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7850 (p90) REVERT: k 176 MET cc_start: 0.7721 (mmm) cc_final: 0.7430 (mmm) REVERT: l 309 TYR cc_start: 0.8933 (p90) cc_final: 0.8701 (p90) REVERT: m 29 VAL cc_start: 0.8941 (OUTLIER) cc_final: 0.8719 (m) REVERT: n 67 THR cc_start: 0.8541 (p) cc_final: 0.8293 (t) REVERT: o 29 ARG cc_start: 0.8186 (mtt90) cc_final: 0.7838 (mtm-85) REVERT: o 67 THR cc_start: 0.8669 (OUTLIER) cc_final: 0.8370 (t) REVERT: p 67 THR cc_start: 0.8728 (p) cc_final: 0.8220 (m) REVERT: p 138 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8674 (pp) REVERT: p 145 MET cc_start: 0.8799 (tmm) cc_final: 0.7989 (ttp) REVERT: q 67 THR cc_start: 0.8584 (p) cc_final: 0.8357 (t) REVERT: r 29 ARG cc_start: 0.8222 (mtt90) cc_final: 0.7840 (mtm-85) REVERT: r 138 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8525 (pp) REVERT: s 138 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8636 (pp) REVERT: s 145 MET cc_start: 0.8726 (tmm) cc_final: 0.7988 (ttp) REVERT: 1 70 VAL cc_start: 0.8771 (m) cc_final: 0.8506 (m) REVERT: 1 147 GLN cc_start: 0.8161 (tp40) cc_final: 0.7900 (tp40) REVERT: 2 114 ASN cc_start: 0.7761 (m-40) cc_final: 0.7553 (m110) REVERT: 3 142 ASP cc_start: 0.8313 (p0) cc_final: 0.7996 (p0) REVERT: 4 63 ASN cc_start: 0.8294 (p0) cc_final: 0.8076 (p0) REVERT: 5 114 ASN cc_start: 0.7770 (m-40) cc_final: 0.7564 (m110) REVERT: t 55 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7146 (mt-10) REVERT: t 269 ASP cc_start: 0.7259 (t0) cc_final: 0.6846 (t0) REVERT: t 346 GLU cc_start: 0.6754 (pt0) cc_final: 0.6251 (tt0) REVERT: u 245 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8255 (mt) REVERT: u 269 ASP cc_start: 0.7134 (t0) cc_final: 0.6916 (t0) REVERT: u 359 GLU cc_start: 0.7415 (mp0) cc_final: 0.7132 (mp0) REVERT: v 98 LEU cc_start: 0.8937 (tt) cc_final: 0.8667 (tt) REVERT: w 255 ILE cc_start: 0.8239 (pt) cc_final: 0.7942 (pt) REVERT: w 269 ASP cc_start: 0.7444 (t0) cc_final: 0.7167 (t0) REVERT: w 346 GLU cc_start: 0.6785 (pt0) cc_final: 0.6378 (tt0) REVERT: w 380 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8596 (mp) REVERT: w 430 ILE cc_start: 0.9240 (pt) cc_final: 0.8979 (mt) REVERT: x 52 ASN cc_start: 0.8796 (OUTLIER) cc_final: 0.8502 (p0) REVERT: x 245 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.8210 (mt) outliers start: 729 outliers final: 475 residues processed: 3010 average time/residue: 1.1905 time to fit residues: 6412.0707 Evaluate side-chains 2869 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 517 poor density : 2352 time to evaluate : 12.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 70 ASN Chi-restraints excluded: chain D residue 83 ASN Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 64 MET Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain G residue 104 MET Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain G residue 109 GLN Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 83 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 85 LEU Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 130 MET Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 511 TYR Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 341 SER Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 427 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 483 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 528 SER Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 190 SER Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 55 MET Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 145 THR Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 559 VAL Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 162 LEU Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 687 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 688 HIS Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 104 TYR Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 849 GLU Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 204 GLU Chi-restraints excluded: chain Q residue 208 ASN Chi-restraints excluded: chain Q residue 215 VAL Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 900 THR Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 503 LEU Chi-restraints excluded: chain R residue 532 LEU Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 592 LEU Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 863 ILE Chi-restraints excluded: chain R residue 901 LEU Chi-restraints excluded: chain S residue 104 TYR Chi-restraints excluded: chain S residue 166 THR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 208 ASN Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 233 ASP Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 321 ASP Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 470 VAL Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 863 ILE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain T residue 41 GLU Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 139 GLU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 215 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 322 ASP Chi-restraints excluded: chain T residue 353 ASP Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain T residue 900 THR Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 335 ASP Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 503 LEU Chi-restraints excluded: chain U residue 532 LEU Chi-restraints excluded: chain U residue 534 ASP Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain U residue 863 ILE Chi-restraints excluded: chain U residue 901 LEU Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 51 GLU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 328 ASN Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 185 TYR Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 303 GLN Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 382 ILE Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 185 TYR Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 341 ASN Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 390 LEU Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 322 TYR Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 390 LEU Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 185 TYR Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 271 SER Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 185 TYR Chi-restraints excluded: chain a residue 221 SER Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 271 SER Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 315 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 341 ASN Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 81 ASN Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 159 VAL Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 216 VAL Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 82 LYS Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain f residue 210 ASP Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain h residue 338 VAL Chi-restraints excluded: chain i residue 14 GLU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 43 GLU Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 117 VAL Chi-restraints excluded: chain i residue 320 THR Chi-restraints excluded: chain j residue 14 GLU Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 93 LYS Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 225 ILE Chi-restraints excluded: chain j residue 322 GLU Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 41 ILE Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 117 VAL Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 43 GLU Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 320 THR Chi-restraints excluded: chain l residue 322 GLU Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 43 GLU Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 93 LYS Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 117 VAL Chi-restraints excluded: chain m residue 225 ILE Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 123 THR Chi-restraints excluded: chain p residue 127 ASP Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 103 GLU Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 138 LEU Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 125 ASP Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 66 LEU Chi-restraints excluded: chain 1 residue 84 ILE Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 84 ILE Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 139 LEU Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 140 VAL Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 356 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 387 MET Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 293 VAL Chi-restraints excluded: chain u residue 303 ASP Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 250 GLN Chi-restraints excluded: chain x residue 303 ASP Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 349 ILE Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 50 ILE Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 134 VAL Chi-restraints excluded: chain z residue 145 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 612 optimal weight: 0.4980 chunk 1639 optimal weight: 0.0470 chunk 359 optimal weight: 0.3980 chunk 1069 optimal weight: 10.0000 chunk 449 optimal weight: 7.9990 chunk 1822 optimal weight: 0.9990 chunk 1513 optimal weight: 4.9990 chunk 843 optimal weight: 9.9990 chunk 151 optimal weight: 20.0000 chunk 602 optimal weight: 0.4980 chunk 956 optimal weight: 0.7980 overall best weight: 0.4478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 83 ASN F 83 ASN G 83 ASN G 109 GLN G 123 GLN I 83 ASN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS M 388 ASN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 GLN O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN ** P 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 432 HIS ** R 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 268 ASN R 876 ASN S 268 ASN S 883 ASN T 268 ASN T 507 HIS U 268 ASN ** U 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 432 HIS W 5 GLN W 303 GLN X 5 GLN X 20 GLN Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 314 HIS a 20 GLN c 52 ASN c 94 GLN d 213 ASN e 81 ASN g 206 GLN h 217 ASN l 296 GLN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 302 ASN v 302 ASN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 302 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.3503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 153174 Z= 0.148 Angle : 0.584 11.171 208572 Z= 0.296 Chirality : 0.043 0.221 23376 Planarity : 0.004 0.065 27126 Dihedral : 5.298 53.064 20633 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 10.40 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.39 % Favored : 94.59 % Rotamer: Outliers : 4.31 % Allowed : 22.68 % Favored : 73.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.04 % 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: -1.80 (0.06), residues: 18816 helix: -0.27 (0.07), residues: 5328 sheet: -1.32 (0.09), residues: 3264 loop : -1.67 (0.06), residues: 10224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP R 709 HIS 0.007 0.001 HIS U 432 PHE 0.035 0.001 PHE Q 238 TYR 0.033 0.001 TYR a 353 ARG 0.011 0.000 ARG e 147 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3248 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 690 poor density : 2558 time to evaluate : 12.481 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 113 MET cc_start: 0.8028 (mtt) cc_final: 0.7787 (mtt) REVERT: E 49 GLU cc_start: 0.7449 (pt0) cc_final: 0.6734 (pt0) REVERT: F 70 ASN cc_start: 0.8026 (OUTLIER) cc_final: 0.7441 (m110) REVERT: F 123 GLN cc_start: 0.7206 (OUTLIER) cc_final: 0.6482 (mt0) REVERT: G 52 MET cc_start: 0.8806 (mmm) cc_final: 0.8456 (mmm) REVERT: G 106 ASN cc_start: 0.8522 (p0) cc_final: 0.8005 (p0) REVERT: H 113 MET cc_start: 0.8308 (mtt) cc_final: 0.7892 (mtm) REVERT: J 13 LEU cc_start: 0.6870 (mt) cc_final: 0.6537 (mt) REVERT: J 365 LEU cc_start: 0.7649 (OUTLIER) cc_final: 0.7433 (pp) REVERT: J 396 TRP cc_start: 0.6661 (m100) cc_final: 0.6243 (m-90) REVERT: J 570 ILE cc_start: 0.9070 (tt) cc_final: 0.8863 (tt) REVERT: J 660 LEU cc_start: 0.8664 (tt) cc_final: 0.8241 (pt) REVERT: K 346 LEU cc_start: 0.3704 (OUTLIER) cc_final: 0.2788 (pt) REVERT: K 348 GLU cc_start: 0.6886 (tp30) cc_final: 0.5643 (mm-30) REVERT: K 660 LEU cc_start: 0.8641 (tt) cc_final: 0.8272 (pt) REVERT: L 377 PRO cc_start: 0.7666 (Cg_exo) cc_final: 0.7416 (Cg_endo) REVERT: L 525 ARG cc_start: 0.8850 (mtt180) cc_final: 0.8483 (mtt90) REVERT: L 660 LEU cc_start: 0.8676 (tt) cc_final: 0.8366 (pt) REVERT: M 13 LEU cc_start: 0.6951 (mt) cc_final: 0.6749 (mt) REVERT: M 346 LEU cc_start: 0.3820 (OUTLIER) cc_final: 0.2638 (pt) REVERT: M 396 TRP cc_start: 0.6693 (m100) cc_final: 0.6384 (m-90) REVERT: M 570 ILE cc_start: 0.8922 (tt) cc_final: 0.8683 (tt) REVERT: N 410 TRP cc_start: 0.6775 (p-90) cc_final: 0.6267 (p-90) REVERT: N 555 GLU cc_start: 0.4519 (tm-30) cc_final: 0.4308 (tm-30) REVERT: N 660 LEU cc_start: 0.8624 (tt) cc_final: 0.8337 (pt) REVERT: N 687 LEU cc_start: 0.6847 (OUTLIER) cc_final: 0.6401 (mp) REVERT: O 13 LEU cc_start: 0.7175 (OUTLIER) cc_final: 0.6870 (mt) REVERT: O 194 ASP cc_start: 0.7479 (m-30) cc_final: 0.7197 (m-30) REVERT: O 377 PRO cc_start: 0.7669 (Cg_exo) cc_final: 0.7447 (Cg_endo) REVERT: O 525 ARG cc_start: 0.8786 (mtt180) cc_final: 0.8455 (mtt90) REVERT: O 660 LEU cc_start: 0.8631 (tt) cc_final: 0.8259 (pt) REVERT: P 166 THR cc_start: 0.7380 (OUTLIER) cc_final: 0.6826 (p) REVERT: P 256 TYR cc_start: 0.7143 (OUTLIER) cc_final: 0.6219 (p90) REVERT: P 353 ASP cc_start: 0.5918 (OUTLIER) cc_final: 0.5502 (p0) REVERT: Q 353 ASP cc_start: 0.6336 (OUTLIER) cc_final: 0.5992 (p0) REVERT: R 76 ASP cc_start: 0.6723 (p0) cc_final: 0.6397 (p0) REVERT: R 166 THR cc_start: 0.7504 (OUTLIER) cc_final: 0.6954 (p) REVERT: R 266 MET cc_start: 0.6879 (OUTLIER) cc_final: 0.5741 (ppp) REVERT: R 353 ASP cc_start: 0.6290 (OUTLIER) cc_final: 0.5929 (p0) REVERT: R 896 LEU cc_start: 0.6958 (tp) cc_final: 0.6735 (mt) REVERT: S 147 TYR cc_start: 0.3785 (p90) cc_final: 0.3543 (p90) REVERT: S 202 ILE cc_start: 0.8317 (tp) cc_final: 0.7976 (tt) REVERT: S 220 LEU cc_start: 0.6617 (mt) cc_final: 0.6156 (tp) REVERT: S 256 TYR cc_start: 0.7022 (OUTLIER) cc_final: 0.5962 (p90) REVERT: S 353 ASP cc_start: 0.6362 (OUTLIER) cc_final: 0.6016 (p0) REVERT: T 104 TYR cc_start: 0.7056 (OUTLIER) cc_final: 0.6541 (m-80) REVERT: T 139 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6562 (tm-30) REVERT: T 145 TYR cc_start: 0.6203 (p90) cc_final: 0.5986 (p90) REVERT: T 202 ILE cc_start: 0.8422 (tp) cc_final: 0.8128 (tt) REVERT: T 250 MET cc_start: 0.8097 (mtp) cc_final: 0.7816 (mtm) REVERT: T 256 TYR cc_start: 0.6815 (OUTLIER) cc_final: 0.5821 (p90) REVERT: T 268 ASN cc_start: 0.8776 (OUTLIER) cc_final: 0.8555 (t0) REVERT: U 13 ASP cc_start: 0.7373 (m-30) cc_final: 0.6817 (m-30) REVERT: U 139 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.6611 (tm-30) REVERT: U 166 THR cc_start: 0.7541 (OUTLIER) cc_final: 0.7038 (p) REVERT: U 353 ASP cc_start: 0.6261 (OUTLIER) cc_final: 0.5967 (p0) REVERT: U 355 LEU cc_start: 0.6886 (OUTLIER) cc_final: 0.6649 (mp) REVERT: U 719 TYR cc_start: 0.3823 (OUTLIER) cc_final: 0.3434 (m-80) REVERT: V 17 MET cc_start: 0.7053 (tpp) cc_final: 0.6145 (mtm) REVERT: V 299 TRP cc_start: 0.7753 (m-90) cc_final: 0.7331 (m-10) REVERT: V 341 ASN cc_start: 0.8224 (t0) cc_final: 0.7893 (m-40) REVERT: W 322 TYR cc_start: 0.6644 (OUTLIER) cc_final: 0.6200 (p90) REVERT: W 336 LYS cc_start: 0.8738 (ttmt) cc_final: 0.8509 (tttt) REVERT: W 341 ASN cc_start: 0.8408 (t0) cc_final: 0.7932 (m-40) REVERT: W 398 ILE cc_start: 0.9289 (mm) cc_final: 0.8970 (mm) REVERT: X 299 TRP cc_start: 0.7632 (m-90) cc_final: 0.7284 (m-90) REVERT: X 341 ASN cc_start: 0.8358 (t0) cc_final: 0.8094 (m-40) REVERT: Y 63 MET cc_start: 0.8337 (tmm) cc_final: 0.7997 (tmm) REVERT: Y 299 TRP cc_start: 0.7708 (m-90) cc_final: 0.7269 (m-10) REVERT: Y 341 ASN cc_start: 0.8470 (t0) cc_final: 0.8002 (m-40) REVERT: Z 299 TRP cc_start: 0.7656 (m-90) cc_final: 0.7253 (m-10) REVERT: Z 322 TYR cc_start: 0.6441 (OUTLIER) cc_final: 0.6160 (p90) REVERT: Z 341 ASN cc_start: 0.8305 (t0) cc_final: 0.7903 (m-40) REVERT: a 341 ASN cc_start: 0.8417 (OUTLIER) cc_final: 0.7761 (m-40) REVERT: b 59 ILE cc_start: 0.9157 (pt) cc_final: 0.8924 (pt) REVERT: b 112 TRP cc_start: 0.8301 (p-90) cc_final: 0.7807 (p-90) REVERT: b 155 ASP cc_start: 0.7963 (m-30) cc_final: 0.7709 (m-30) REVERT: c 155 ASP cc_start: 0.7996 (m-30) cc_final: 0.7703 (m-30) REVERT: d 49 GLN cc_start: 0.8365 (OUTLIER) cc_final: 0.7745 (pm20) REVERT: d 112 TRP cc_start: 0.8357 (p-90) cc_final: 0.8054 (p-90) REVERT: d 155 ASP cc_start: 0.8041 (m-30) cc_final: 0.7762 (m-30) REVERT: e 44 ASP cc_start: 0.8674 (m-30) cc_final: 0.8468 (m-30) REVERT: e 59 ILE cc_start: 0.9157 (pt) cc_final: 0.8931 (pt) REVERT: e 112 TRP cc_start: 0.8319 (p-90) cc_final: 0.7867 (p-90) REVERT: e 134 TYR cc_start: 0.8550 (m-80) cc_final: 0.8127 (m-80) REVERT: f 59 ILE cc_start: 0.9234 (pt) cc_final: 0.8946 (pt) REVERT: g 49 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.7886 (pm20) REVERT: g 112 TRP cc_start: 0.8280 (p-90) cc_final: 0.7796 (p-90) REVERT: g 155 ASP cc_start: 0.8161 (m-30) cc_final: 0.7939 (m-30) REVERT: g 172 LYS cc_start: 0.9012 (mtmt) cc_final: 0.8687 (mtmm) REVERT: h 29 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8578 (m) REVERT: h 129 PHE cc_start: 0.8213 (OUTLIER) cc_final: 0.7769 (p90) REVERT: h 224 MET cc_start: 0.8336 (mtt) cc_final: 0.8053 (mtt) REVERT: i 309 TYR cc_start: 0.8988 (p90) cc_final: 0.8726 (p90) REVERT: k 29 VAL cc_start: 0.8817 (OUTLIER) cc_final: 0.8574 (m) REVERT: k 129 PHE cc_start: 0.8228 (OUTLIER) cc_final: 0.7760 (p90) REVERT: k 224 MET cc_start: 0.8332 (mtt) cc_final: 0.7978 (mtt) REVERT: l 309 TYR cc_start: 0.8924 (p90) cc_final: 0.8694 (p90) REVERT: m 53 MET cc_start: 0.8176 (tmm) cc_final: 0.7769 (tmm) REVERT: n 67 THR cc_start: 0.8512 (p) cc_final: 0.8228 (t) REVERT: n 138 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8559 (pp) REVERT: o 29 ARG cc_start: 0.8224 (mtt90) cc_final: 0.7882 (mtm-85) REVERT: o 138 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8546 (pp) REVERT: o 145 MET cc_start: 0.8632 (tmm) cc_final: 0.7664 (ttp) REVERT: p 32 ARG cc_start: 0.8078 (ptm-80) cc_final: 0.7835 (ptm-80) REVERT: p 55 ASN cc_start: 0.8455 (t0) cc_final: 0.7953 (m110) REVERT: p 67 THR cc_start: 0.8710 (OUTLIER) cc_final: 0.8166 (m) REVERT: p 68 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8649 (pp) REVERT: p 145 MET cc_start: 0.8721 (tmm) cc_final: 0.7917 (ttp) REVERT: q 67 THR cc_start: 0.8508 (p) cc_final: 0.8238 (t) REVERT: q 138 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8524 (pp) REVERT: q 145 MET cc_start: 0.8672 (tmm) cc_final: 0.7699 (ttp) REVERT: r 29 ARG cc_start: 0.8193 (mtt90) cc_final: 0.7842 (mtm-85) REVERT: r 131 ASN cc_start: 0.9469 (OUTLIER) cc_final: 0.9262 (p0) REVERT: r 138 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8448 (pp) REVERT: r 140 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9095 (pt) REVERT: s 138 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8573 (pp) REVERT: s 145 MET cc_start: 0.8686 (tmm) cc_final: 0.7935 (ttp) REVERT: 1 70 VAL cc_start: 0.8711 (m) cc_final: 0.8451 (m) REVERT: 1 147 GLN cc_start: 0.8095 (tp40) cc_final: 0.7814 (tp40) REVERT: 2 114 ASN cc_start: 0.7734 (m-40) cc_final: 0.7511 (m110) REVERT: 3 88 GLN cc_start: 0.7703 (pt0) cc_final: 0.7110 (mt0) REVERT: 3 142 ASP cc_start: 0.8280 (p0) cc_final: 0.7935 (p0) REVERT: 4 70 VAL cc_start: 0.8804 (m) cc_final: 0.8562 (m) REVERT: 5 114 ASN cc_start: 0.7765 (m-40) cc_final: 0.7553 (m110) REVERT: t 245 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8268 (mt) REVERT: t 255 ILE cc_start: 0.8237 (pt) cc_final: 0.8020 (pt) REVERT: t 269 ASP cc_start: 0.7307 (t0) cc_final: 0.6865 (t0) REVERT: t 346 GLU cc_start: 0.6747 (pt0) cc_final: 0.6272 (tt0) REVERT: u 245 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8210 (mt) REVERT: u 269 ASP cc_start: 0.7121 (t0) cc_final: 0.6918 (t0) REVERT: v 98 LEU cc_start: 0.8897 (tt) cc_final: 0.8672 (tt) REVERT: v 346 GLU cc_start: 0.6909 (pt0) cc_final: 0.6515 (tt0) REVERT: w 255 ILE cc_start: 0.8154 (pt) cc_final: 0.7884 (pt) REVERT: w 269 ASP cc_start: 0.7394 (t0) cc_final: 0.7142 (t0) REVERT: w 346 GLU cc_start: 0.6733 (pt0) cc_final: 0.6336 (tt0) REVERT: w 360 THR cc_start: 0.8904 (t) cc_final: 0.8704 (p) REVERT: w 380 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8574 (mp) REVERT: x 245 LEU cc_start: 0.8483 (OUTLIER) cc_final: 0.8150 (mt) REVERT: y 129 VAL cc_start: 0.8303 (p) cc_final: 0.8069 (t) REVERT: y 360 THR cc_start: 0.8565 (m) cc_final: 0.8217 (t) REVERT: y 405 MET cc_start: 0.7855 (mtt) cc_final: 0.7620 (mtt) REVERT: z 142 ASP cc_start: 0.8151 (p0) cc_final: 0.7785 (p0) outliers start: 690 outliers final: 480 residues processed: 2998 average time/residue: 1.1912 time to fit residues: 6390.9406 Evaluate side-chains 2890 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 527 poor density : 2363 time to evaluate : 12.315 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 49 GLU Chi-restraints excluded: chain D residue 83 ASN Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 70 ASN Chi-restraints excluded: chain E residue 83 ASN Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 64 MET Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 83 ASN Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 123 GLN Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 83 ASN Chi-restraints excluded: chain G residue 104 MET Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain H residue 70 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain I residue 83 ASN Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 365 LEU Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 511 TYR Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 346 LEU Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 427 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 190 SER Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 365 LEU Chi-restraints excluded: chain L residue 425 MET Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 145 THR Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 425 MET Chi-restraints excluded: chain M residue 427 VAL Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 459 MET Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 559 VAL Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 687 LEU Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 3 LEU Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 145 THR Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 466 VAL Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 687 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain N residue 701 SER Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 14 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 233 ASP Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 268 ASN Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 322 ASP Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 134 LEU Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 268 ASN Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 532 LEU Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 863 ILE Chi-restraints excluded: chain R residue 901 LEU Chi-restraints excluded: chain S residue 104 TYR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 208 ASN Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 233 ASP Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 859 ILE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain S residue 900 THR Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 104 TYR Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 139 GLU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 215 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 268 ASN Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 497 LEU Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 592 LEU Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 532 LEU Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain U residue 859 ILE Chi-restraints excluded: chain U residue 863 ILE Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 122 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 322 TYR Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 51 GLU Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 371 MET Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 239 VAL Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 122 LEU Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 239 VAL Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 328 ASN Chi-restraints excluded: chain Y residue 371 MET Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 239 VAL Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 314 HIS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 11 THR Chi-restraints excluded: chain a residue 122 LEU Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 239 VAL Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 294 THR Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 341 ASN Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 81 ASN Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain c residue 216 VAL Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 82 LYS Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 81 ASN Chi-restraints excluded: chain e residue 132 VAL Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain f residue 210 ASP Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 49 GLN Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 130 LEU Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain h residue 338 VAL Chi-restraints excluded: chain i residue 14 GLU Chi-restraints excluded: chain i residue 15 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 325 ASP Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 225 ILE Chi-restraints excluded: chain j residue 322 GLU Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 18 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 322 GLU Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 225 ILE Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain n residue 138 LEU Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 138 LEU Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 129 ASN Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 103 GLU Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain q residue 138 LEU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 51 ASN Chi-restraints excluded: chain r residue 61 ILE Chi-restraints excluded: chain r residue 131 ASN Chi-restraints excluded: chain r residue 138 LEU Chi-restraints excluded: chain r residue 140 LEU Chi-restraints excluded: chain s residue 5 TYR Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 139 LEU Chi-restraints excluded: chain 3 residue 10 VAL Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 4 residue 149 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 139 LEU Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 140 VAL Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 199 LEU Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 334 ARG Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 62 LEU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 182 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 50 ILE Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 140 VAL Chi-restraints excluded: chain y residue 201 PHE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 356 VAL Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 134 VAL Chi-restraints excluded: chain z residue 145 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1757 optimal weight: 7.9990 chunk 205 optimal weight: 20.0000 chunk 1038 optimal weight: 0.9990 chunk 1331 optimal weight: 0.9980 chunk 1031 optimal weight: 7.9990 chunk 1534 optimal weight: 4.9990 chunk 1017 optimal weight: 0.0770 chunk 1815 optimal weight: 6.9990 chunk 1136 optimal weight: 6.9990 chunk 1107 optimal weight: 0.6980 chunk 838 optimal weight: 20.0000 overall best weight: 1.5542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 3 ASN D 83 ASN G 55 ASN G 109 GLN H 83 ASN I 109 GLN J 125 GLN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 28 GLN L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 119 HIS M 333 HIS ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 139 GLN N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 125 GLN O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN P 381 GLN P 507 HIS Q 425 HIS R 63 HIS R 182 GLN R 268 ASN S 864 HIS T 268 ASN U 268 ASN U 425 HIS U 432 HIS V 231 GLN W 5 GLN ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 GLN Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 341 ASN b 81 ASN d 206 GLN e 81 ASN k 217 ASN k 296 GLN ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 131 ASN ** 2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 267 GLN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 163 ASN v 24 ASN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7845 moved from start: 0.3608 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 153174 Z= 0.192 Angle : 0.591 10.114 208572 Z= 0.299 Chirality : 0.043 0.255 23376 Planarity : 0.004 0.075 27126 Dihedral : 5.124 44.435 20611 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 10.55 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.59 % Favored : 94.40 % Rotamer: Outliers : 4.66 % Allowed : 22.74 % Favored : 72.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.04 % 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: -1.69 (0.06), residues: 18816 helix: -0.09 (0.07), residues: 5328 sheet: -1.30 (0.09), residues: 3354 loop : -1.62 (0.06), residues: 10134 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP f 112 HIS 0.009 0.001 HIS Z 314 PHE 0.037 0.001 PHE Q 238 TYR 0.025 0.001 TYR a 353 ARG 0.011 0.000 ARG b 147 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3168 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 745 poor density : 2423 time to evaluate : 12.567 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 93 MET cc_start: 0.7092 (OUTLIER) cc_final: 0.6738 (mtp) REVERT: D 113 MET cc_start: 0.8035 (mtt) cc_final: 0.7794 (mtt) REVERT: E 49 GLU cc_start: 0.7427 (pt0) cc_final: 0.6711 (pt0) REVERT: F 123 GLN cc_start: 0.7302 (OUTLIER) cc_final: 0.6526 (mt0) REVERT: G 93 MET cc_start: 0.6908 (ttp) cc_final: 0.6675 (ttp) REVERT: G 106 ASN cc_start: 0.8523 (p0) cc_final: 0.7978 (p0) REVERT: H 113 MET cc_start: 0.8333 (mtt) cc_final: 0.8114 (mtt) REVERT: I 70 ASN cc_start: 0.8021 (OUTLIER) cc_final: 0.7453 (m110) REVERT: I 123 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.6639 (mt0) REVERT: J 13 LEU cc_start: 0.6902 (mt) cc_final: 0.6566 (mt) REVERT: J 396 TRP cc_start: 0.6733 (m100) cc_final: 0.6284 (m-90) REVERT: J 570 ILE cc_start: 0.9065 (tt) cc_final: 0.8857 (tt) REVERT: J 660 LEU cc_start: 0.8658 (tt) cc_final: 0.8240 (pt) REVERT: K 348 GLU cc_start: 0.6955 (tp30) cc_final: 0.5696 (mm-30) REVERT: K 660 LEU cc_start: 0.8624 (tt) cc_final: 0.8255 (pt) REVERT: L 525 ARG cc_start: 0.8858 (mtt180) cc_final: 0.8505 (mtt90) REVERT: L 541 ARG cc_start: 0.6178 (ttt-90) cc_final: 0.5901 (ttt-90) REVERT: L 660 LEU cc_start: 0.8678 (tt) cc_final: 0.8251 (pt) REVERT: M 396 TRP cc_start: 0.6745 (m100) cc_final: 0.6404 (m-90) REVERT: M 570 ILE cc_start: 0.8927 (tt) cc_final: 0.8705 (tt) REVERT: N 410 TRP cc_start: 0.6885 (p-90) cc_final: 0.6327 (p-90) REVERT: N 555 GLU cc_start: 0.4630 (tm-30) cc_final: 0.4234 (tm-30) REVERT: N 559 VAL cc_start: 0.4290 (OUTLIER) cc_final: 0.4045 (t) REVERT: N 660 LEU cc_start: 0.8586 (tt) cc_final: 0.8291 (pt) REVERT: O 13 LEU cc_start: 0.7180 (OUTLIER) cc_final: 0.6919 (mt) REVERT: O 194 ASP cc_start: 0.7515 (m-30) cc_final: 0.7194 (m-30) REVERT: O 525 ARG cc_start: 0.8825 (mtt180) cc_final: 0.8498 (mtt90) REVERT: O 660 LEU cc_start: 0.8628 (tt) cc_final: 0.8253 (pt) REVERT: P 220 LEU cc_start: 0.6714 (mt) cc_final: 0.6374 (mt) REVERT: P 256 TYR cc_start: 0.7155 (OUTLIER) cc_final: 0.5976 (p90) REVERT: P 353 ASP cc_start: 0.5721 (OUTLIER) cc_final: 0.5327 (p0) REVERT: P 844 GLU cc_start: 0.6206 (mm-30) cc_final: 0.5870 (mm-30) REVERT: Q 353 ASP cc_start: 0.6350 (OUTLIER) cc_final: 0.6043 (p0) REVERT: R 184 ASN cc_start: 0.7012 (OUTLIER) cc_final: 0.6776 (p0) REVERT: R 266 MET cc_start: 0.6565 (OUTLIER) cc_final: 0.5742 (ppp) REVERT: R 352 GLU cc_start: 0.7348 (mp0) cc_final: 0.7147 (mp0) REVERT: R 353 ASP cc_start: 0.6367 (OUTLIER) cc_final: 0.6032 (p0) REVERT: R 896 LEU cc_start: 0.6893 (tp) cc_final: 0.6658 (mt) REVERT: S 147 TYR cc_start: 0.3896 (p90) cc_final: 0.3605 (p90) REVERT: S 202 ILE cc_start: 0.8280 (tp) cc_final: 0.7954 (tt) REVERT: S 220 LEU cc_start: 0.6690 (mt) cc_final: 0.6191 (tp) REVERT: S 256 TYR cc_start: 0.7023 (OUTLIER) cc_final: 0.5680 (p90) REVERT: S 353 ASP cc_start: 0.6230 (OUTLIER) cc_final: 0.5909 (p0) REVERT: T 104 TYR cc_start: 0.7041 (OUTLIER) cc_final: 0.6432 (m-80) REVERT: T 139 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6510 (tm-30) REVERT: T 202 ILE cc_start: 0.8537 (tp) cc_final: 0.8263 (tt) REVERT: T 268 ASN cc_start: 0.8846 (OUTLIER) cc_final: 0.8583 (t0) REVERT: T 353 ASP cc_start: 0.5610 (p0) cc_final: 0.5290 (p0) REVERT: T 365 LEU cc_start: 0.8024 (OUTLIER) cc_final: 0.7772 (tp) REVERT: U 13 ASP cc_start: 0.7448 (m-30) cc_final: 0.6868 (m-30) REVERT: U 139 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6581 (tm-30) REVERT: U 166 THR cc_start: 0.7591 (OUTLIER) cc_final: 0.7062 (p) REVERT: U 353 ASP cc_start: 0.6290 (OUTLIER) cc_final: 0.5997 (p0) REVERT: U 355 LEU cc_start: 0.6882 (OUTLIER) cc_final: 0.6658 (mp) REVERT: U 719 TYR cc_start: 0.3892 (OUTLIER) cc_final: 0.3447 (m-80) REVERT: V 17 MET cc_start: 0.6824 (tpp) cc_final: 0.6261 (mtt) REVERT: V 299 TRP cc_start: 0.7742 (m-90) cc_final: 0.7314 (m-10) REVERT: V 341 ASN cc_start: 0.8301 (t0) cc_final: 0.7928 (m-40) REVERT: W 201 GLN cc_start: 0.7892 (mm110) cc_final: 0.7637 (mm110) REVERT: W 322 TYR cc_start: 0.6788 (OUTLIER) cc_final: 0.6329 (p90) REVERT: W 336 LYS cc_start: 0.8802 (ttmt) cc_final: 0.8576 (tttt) REVERT: W 341 ASN cc_start: 0.8390 (t0) cc_final: 0.7957 (m-40) REVERT: W 398 ILE cc_start: 0.9278 (mm) cc_final: 0.8966 (mm) REVERT: X 299 TRP cc_start: 0.7663 (m-90) cc_final: 0.7317 (m-90) REVERT: X 341 ASN cc_start: 0.8397 (t0) cc_final: 0.7882 (m-40) REVERT: Y 63 MET cc_start: 0.8349 (tmm) cc_final: 0.8009 (tmm) REVERT: Y 299 TRP cc_start: 0.7729 (m-90) cc_final: 0.7154 (m-10) REVERT: Y 341 ASN cc_start: 0.8512 (t0) cc_final: 0.8005 (m-40) REVERT: Z 299 TRP cc_start: 0.7679 (m-90) cc_final: 0.7273 (m-10) REVERT: Z 322 TYR cc_start: 0.6655 (OUTLIER) cc_final: 0.6328 (p90) REVERT: Z 341 ASN cc_start: 0.8297 (t0) cc_final: 0.7878 (m-40) REVERT: a 341 ASN cc_start: 0.8402 (OUTLIER) cc_final: 0.8023 (m-40) REVERT: b 59 ILE cc_start: 0.9170 (pt) cc_final: 0.8932 (pt) REVERT: b 112 TRP cc_start: 0.8394 (p-90) cc_final: 0.8062 (p-90) REVERT: b 155 ASP cc_start: 0.7963 (m-30) cc_final: 0.7687 (m-30) REVERT: c 155 ASP cc_start: 0.8013 (m-30) cc_final: 0.7719 (m-30) REVERT: d 49 GLN cc_start: 0.8381 (OUTLIER) cc_final: 0.7784 (pm20) REVERT: d 112 TRP cc_start: 0.8441 (p-90) cc_final: 0.8168 (p-90) REVERT: d 155 ASP cc_start: 0.7999 (m-30) cc_final: 0.7713 (m-30) REVERT: e 59 ILE cc_start: 0.9164 (pt) cc_final: 0.8933 (pt) REVERT: e 112 TRP cc_start: 0.8412 (p-90) cc_final: 0.7939 (p-90) REVERT: e 134 TYR cc_start: 0.8556 (m-80) cc_final: 0.8013 (m-80) REVERT: f 59 ILE cc_start: 0.9241 (pt) cc_final: 0.8934 (pt) REVERT: f 86 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7458 (mp0) REVERT: g 31 MET cc_start: 0.8636 (ttm) cc_final: 0.8415 (ttm) REVERT: g 49 GLN cc_start: 0.8452 (OUTLIER) cc_final: 0.7933 (pm20) REVERT: g 112 TRP cc_start: 0.8395 (p-90) cc_final: 0.7971 (p-90) REVERT: g 155 ASP cc_start: 0.8088 (m-30) cc_final: 0.7819 (m-30) REVERT: g 172 LYS cc_start: 0.9040 (mtmt) cc_final: 0.8782 (mtmm) REVERT: h 29 VAL cc_start: 0.8871 (OUTLIER) cc_final: 0.8588 (m) REVERT: h 129 PHE cc_start: 0.8249 (OUTLIER) cc_final: 0.7796 (p90) REVERT: i 41 ILE cc_start: 0.7941 (mm) cc_final: 0.7456 (tp) REVERT: i 309 TYR cc_start: 0.8964 (p90) cc_final: 0.8740 (p90) REVERT: j 53 MET cc_start: 0.8202 (tmm) cc_final: 0.7790 (tmm) REVERT: j 148 TYR cc_start: 0.8313 (m-80) cc_final: 0.7964 (m-80) REVERT: k 29 VAL cc_start: 0.8760 (OUTLIER) cc_final: 0.8530 (m) REVERT: k 129 PHE cc_start: 0.8284 (OUTLIER) cc_final: 0.7739 (p90) REVERT: k 226 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.7219 (ptt90) REVERT: l 309 TYR cc_start: 0.8942 (p90) cc_final: 0.8686 (p90) REVERT: m 29 VAL cc_start: 0.8899 (OUTLIER) cc_final: 0.8656 (m) REVERT: n 138 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8519 (pp) REVERT: n 145 MET cc_start: 0.8692 (tmm) cc_final: 0.7668 (ttp) REVERT: o 29 ARG cc_start: 0.8242 (mtt90) cc_final: 0.7860 (mtm-85) REVERT: o 138 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8517 (pp) REVERT: o 145 MET cc_start: 0.8691 (tmm) cc_final: 0.7757 (ttp) REVERT: p 68 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8678 (pp) REVERT: p 138 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8532 (pp) REVERT: p 145 MET cc_start: 0.8729 (tmm) cc_final: 0.7938 (ttp) REVERT: q 138 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8474 (pp) REVERT: r 69 GLU cc_start: 0.8181 (pt0) cc_final: 0.7970 (pt0) REVERT: s 145 MET cc_start: 0.8666 (tmm) cc_final: 0.7952 (ttp) REVERT: 1 70 VAL cc_start: 0.8749 (m) cc_final: 0.8484 (m) REVERT: 2 114 ASN cc_start: 0.7767 (m-40) cc_final: 0.7528 (m110) REVERT: 3 88 GLN cc_start: 0.7778 (pt0) cc_final: 0.7179 (mt0) REVERT: 3 142 ASP cc_start: 0.8293 (p0) cc_final: 0.7973 (p0) REVERT: 4 70 VAL cc_start: 0.8803 (m) cc_final: 0.8522 (m) REVERT: t 245 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8294 (mt) REVERT: t 255 ILE cc_start: 0.8253 (pt) cc_final: 0.8049 (pt) REVERT: t 269 ASP cc_start: 0.7370 (t0) cc_final: 0.6916 (t0) REVERT: t 346 GLU cc_start: 0.6832 (pt0) cc_final: 0.6353 (tt0) REVERT: u 245 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8201 (mt) REVERT: u 269 ASP cc_start: 0.7128 (t0) cc_final: 0.6900 (t0) REVERT: v 98 LEU cc_start: 0.8969 (tt) cc_final: 0.8728 (tt) REVERT: v 346 GLU cc_start: 0.6938 (pt0) cc_final: 0.6529 (tt0) REVERT: w 255 ILE cc_start: 0.8173 (pt) cc_final: 0.7902 (pt) REVERT: w 269 ASP cc_start: 0.7400 (t0) cc_final: 0.7004 (t0) REVERT: w 346 GLU cc_start: 0.6766 (pt0) cc_final: 0.6359 (tt0) REVERT: w 380 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8556 (mp) REVERT: x 245 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8100 (mt) REVERT: x 269 ASP cc_start: 0.7167 (t70) cc_final: 0.6856 (t0) REVERT: y 98 LEU cc_start: 0.8916 (tt) cc_final: 0.8694 (tt) REVERT: y 129 VAL cc_start: 0.8325 (p) cc_final: 0.8103 (t) REVERT: y 360 THR cc_start: 0.8616 (m) cc_final: 0.8231 (t) REVERT: z 142 ASP cc_start: 0.8180 (p0) cc_final: 0.7842 (p0) outliers start: 745 outliers final: 578 residues processed: 2913 average time/residue: 1.1854 time to fit residues: 6200.3759 Evaluate side-chains 2963 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 621 poor density : 2342 time to evaluate : 12.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 49 GLU Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 64 MET Chi-restraints excluded: chain D residue 70 ASN Chi-restraints excluded: chain D residue 83 ASN Chi-restraints excluded: chain D residue 93 MET Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 64 MET Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 123 GLN Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 35 VAL Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 104 MET Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain G residue 109 GLN Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 83 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 109 GLN Chi-restraints excluded: chain I residue 123 GLN Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 156 ASN Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 425 MET Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 427 VAL Chi-restraints excluded: chain K residue 438 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 528 SER Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 190 SER Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 365 LEU Chi-restraints excluded: chain L residue 425 MET Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 625 ILE Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 55 MET Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 145 THR Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 425 MET Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 3 LEU Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 145 THR Chi-restraints excluded: chain N residue 162 LEU Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 466 VAL Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 528 SER Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 687 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 14 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 104 TYR Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 233 ASP Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 260 VAL Chi-restraints excluded: chain P residue 268 ASN Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 375 VAL Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 322 ASP Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 375 VAL Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 451 CYS Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain R residue 15 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 134 LEU Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 184 ASN Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 234 VAL Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 268 ASN Chi-restraints excluded: chain R residue 300 SER Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 503 LEU Chi-restraints excluded: chain R residue 532 LEU Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 839 ASP Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 104 TYR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 208 ASN Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 233 ASP Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 451 CYS Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 104 TYR Chi-restraints excluded: chain T residue 139 GLU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 215 VAL Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 268 ASN Chi-restraints excluded: chain T residue 365 LEU Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 470 VAL Chi-restraints excluded: chain T residue 503 LEU Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 592 LEU Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain T residue 896 LEU Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 233 ASP Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 503 LEU Chi-restraints excluded: chain U residue 532 LEU Chi-restraints excluded: chain U residue 534 ASP Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 122 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 314 HIS Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 322 TYR Chi-restraints excluded: chain V residue 328 ASN Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 10 LEU Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 126 MET Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 202 LYS Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 371 MET Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 126 MET Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 259 LEU Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 122 LEU Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 239 VAL Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 274 VAL Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 371 MET Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 10 LEU Chi-restraints excluded: chain Z residue 20 GLN Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 239 VAL Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 372 THR Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 11 THR Chi-restraints excluded: chain a residue 122 LEU Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 221 SER Chi-restraints excluded: chain a residue 239 VAL Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 274 VAL Chi-restraints excluded: chain a residue 315 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 341 ASN Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 371 MET Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 81 ASN Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 159 VAL Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 210 ASP Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 104 GLU Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 81 ASN Chi-restraints excluded: chain e residue 132 VAL Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain f residue 210 ASP Chi-restraints excluded: chain f residue 221 LEU Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 49 GLN Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 130 LEU Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 41 ILE Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain h residue 338 VAL Chi-restraints excluded: chain i residue 16 ASN Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain i residue 325 ASP Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 128 VAL Chi-restraints excluded: chain j residue 225 ILE Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 41 ILE Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 226 ARG Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain k residue 338 VAL Chi-restraints excluded: chain l residue 15 LEU Chi-restraints excluded: chain l residue 18 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 43 GLU Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain m residue 14 GLU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 225 ILE Chi-restraints excluded: chain m residue 271 MET Chi-restraints excluded: chain m residue 320 THR Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain n residue 138 LEU Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 138 LEU Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 123 THR Chi-restraints excluded: chain p residue 129 ASN Chi-restraints excluded: chain p residue 131 ASN Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 103 GLU Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain q residue 138 LEU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain s residue 5 TYR Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 69 GLU Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 125 ASP Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 54 LYS Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 137 ILE Chi-restraints excluded: chain 2 residue 139 LEU Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 10 VAL Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 109 THR Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 4 residue 149 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 52 TRP Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 137 ILE Chi-restraints excluded: chain 5 residue 139 LEU Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 52 ASN Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 170 ILE Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 62 LEU Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 140 VAL Chi-restraints excluded: chain v residue 170 ILE Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 302 ASN Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 349 ILE Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain v residue 415 MET Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 62 LEU Chi-restraints excluded: chain w residue 98 LEU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 182 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 250 GLN Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 349 ILE Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 50 ILE Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 130 ILE Chi-restraints excluded: chain y residue 140 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 201 PHE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 349 ILE Chi-restraints excluded: chain y residue 356 VAL Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 134 VAL Chi-restraints excluded: chain z residue 145 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1123 optimal weight: 7.9990 chunk 725 optimal weight: 7.9990 chunk 1084 optimal weight: 0.0570 chunk 546 optimal weight: 20.0000 chunk 356 optimal weight: 8.9990 chunk 351 optimal weight: 5.9990 chunk 1154 optimal weight: 7.9990 chunk 1237 optimal weight: 3.9990 chunk 897 optimal weight: 20.0000 chunk 169 optimal weight: 8.9990 chunk 1427 optimal weight: 10.0000 overall best weight: 5.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 83 ASN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 125 GLN O 169 ASN O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN ** Q 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 268 ASN S 268 ASN U 268 ASN W 20 GLN X 5 GLN X 20 GLN Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 314 HIS a 20 GLN b 29 GLN b 81 ASN c 29 GLN d 29 GLN e 29 GLN f 29 GLN ** f 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 29 GLN g 213 ASN k 296 GLN l 296 GLN p 131 ASN t 267 GLN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 382 GLN ** u 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7958 moved from start: 0.3717 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.078 153174 Z= 0.452 Angle : 0.722 11.521 208572 Z= 0.367 Chirality : 0.049 0.303 23376 Planarity : 0.005 0.068 27126 Dihedral : 5.592 47.554 20609 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.50 % Favored : 92.48 % Rotamer: Outliers : 5.36 % Allowed : 22.67 % Favored : 71.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.64 % Twisted General : 0.07 % 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: -1.89 (0.06), residues: 18816 helix: -0.37 (0.07), residues: 5274 sheet: -1.33 (0.09), residues: 3204 loop : -1.72 (0.06), residues: 10338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP P 881 HIS 0.008 0.002 HIS R 432 PHE 0.038 0.002 PHE Q 238 TYR 0.024 0.002 TYR K 542 ARG 0.012 0.001 ARG e 147 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3200 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 858 poor density : 2342 time to evaluate : 12.658 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 93 MET cc_start: 0.7613 (OUTLIER) cc_final: 0.7203 (mtp) REVERT: D 113 MET cc_start: 0.8274 (mtt) cc_final: 0.8038 (mtt) REVERT: E 62 ASP cc_start: 0.8026 (p0) cc_final: 0.7656 (p0) REVERT: E 86 ARG cc_start: 0.8205 (mtp85) cc_final: 0.7823 (mtp85) REVERT: E 123 GLN cc_start: 0.7566 (OUTLIER) cc_final: 0.6868 (mt0) REVERT: F 5 ILE cc_start: 0.8746 (OUTLIER) cc_final: 0.8537 (mp) REVERT: F 123 GLN cc_start: 0.7587 (OUTLIER) cc_final: 0.6722 (mt0) REVERT: H 62 ASP cc_start: 0.7971 (p0) cc_final: 0.7620 (p0) REVERT: H 123 GLN cc_start: 0.7709 (OUTLIER) cc_final: 0.6701 (mt0) REVERT: I 70 ASN cc_start: 0.8223 (OUTLIER) cc_final: 0.7625 (m-40) REVERT: I 123 GLN cc_start: 0.7566 (OUTLIER) cc_final: 0.6706 (mt0) REVERT: J 660 LEU cc_start: 0.8747 (tt) cc_final: 0.8251 (pt) REVERT: K 348 GLU cc_start: 0.7151 (tp30) cc_final: 0.5997 (mm-30) REVERT: K 660 LEU cc_start: 0.8676 (tt) cc_final: 0.8261 (pt) REVERT: L 377 PRO cc_start: 0.7839 (Cg_exo) cc_final: 0.7585 (Cg_endo) REVERT: L 660 LEU cc_start: 0.8672 (tt) cc_final: 0.8209 (pt) REVERT: M 396 TRP cc_start: 0.7049 (m100) cc_final: 0.6488 (m-90) REVERT: M 570 ILE cc_start: 0.9069 (tt) cc_final: 0.8860 (tt) REVERT: N 410 TRP cc_start: 0.7181 (p-90) cc_final: 0.6442 (p-90) REVERT: N 559 VAL cc_start: 0.4038 (OUTLIER) cc_final: 0.3744 (t) REVERT: O 13 LEU cc_start: 0.7320 (OUTLIER) cc_final: 0.7022 (mt) REVERT: O 194 ASP cc_start: 0.7690 (m-30) cc_final: 0.7272 (m-30) REVERT: O 525 ARG cc_start: 0.8887 (mtt180) cc_final: 0.8571 (mtt90) REVERT: O 660 LEU cc_start: 0.8642 (tt) cc_final: 0.8253 (pt) REVERT: P 220 LEU cc_start: 0.7101 (OUTLIER) cc_final: 0.6697 (mt) REVERT: P 353 ASP cc_start: 0.5806 (OUTLIER) cc_final: 0.5459 (p0) REVERT: Q 104 TYR cc_start: 0.7263 (OUTLIER) cc_final: 0.6816 (m-80) REVERT: Q 353 ASP cc_start: 0.6439 (OUTLIER) cc_final: 0.6024 (p0) REVERT: R 184 ASN cc_start: 0.7401 (OUTLIER) cc_final: 0.7177 (p0) REVERT: R 262 GLN cc_start: 0.8524 (mm-40) cc_final: 0.7717 (mt0) REVERT: R 266 MET cc_start: 0.6828 (OUTLIER) cc_final: 0.6057 (ppp) REVERT: R 353 ASP cc_start: 0.6356 (OUTLIER) cc_final: 0.5983 (p0) REVERT: S 202 ILE cc_start: 0.8290 (tp) cc_final: 0.7929 (tt) REVERT: S 220 LEU cc_start: 0.6938 (mt) cc_final: 0.6439 (tp) REVERT: S 353 ASP cc_start: 0.6389 (OUTLIER) cc_final: 0.5995 (p0) REVERT: T 104 TYR cc_start: 0.7102 (OUTLIER) cc_final: 0.6753 (m-80) REVERT: T 139 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.6581 (tm-30) REVERT: T 202 ILE cc_start: 0.8570 (tp) cc_final: 0.8303 (tt) REVERT: T 353 ASP cc_start: 0.5723 (p0) cc_final: 0.5300 (p0) REVERT: T 365 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7902 (tp) REVERT: U 13 ASP cc_start: 0.7383 (m-30) cc_final: 0.6829 (m-30) REVERT: U 139 GLU cc_start: 0.7289 (OUTLIER) cc_final: 0.6612 (tm-30) REVERT: U 166 THR cc_start: 0.7749 (OUTLIER) cc_final: 0.7194 (p) REVERT: U 353 ASP cc_start: 0.6472 (OUTLIER) cc_final: 0.6140 (p0) REVERT: U 355 LEU cc_start: 0.6973 (OUTLIER) cc_final: 0.6620 (mp) REVERT: U 719 TYR cc_start: 0.3970 (OUTLIER) cc_final: 0.3439 (m-80) REVERT: V 17 MET cc_start: 0.6919 (tpp) cc_final: 0.6103 (mtt) REVERT: V 322 TYR cc_start: 0.7396 (OUTLIER) cc_final: 0.6703 (p90) REVERT: V 341 ASN cc_start: 0.8589 (t0) cc_final: 0.8033 (m-40) REVERT: W 322 TYR cc_start: 0.7614 (OUTLIER) cc_final: 0.6563 (p90) REVERT: W 341 ASN cc_start: 0.8516 (t0) cc_final: 0.7965 (m-40) REVERT: X 299 TRP cc_start: 0.7812 (m-90) cc_final: 0.7541 (m-90) REVERT: X 398 ILE cc_start: 0.9453 (OUTLIER) cc_final: 0.9193 (mm) REVERT: Y 63 MET cc_start: 0.8392 (tmm) cc_final: 0.8054 (tmm) REVERT: Y 255 VAL cc_start: 0.9103 (m) cc_final: 0.8895 (t) REVERT: Y 322 TYR cc_start: 0.7501 (OUTLIER) cc_final: 0.7132 (p90) REVERT: Y 341 ASN cc_start: 0.8690 (t0) cc_final: 0.8100 (m-40) REVERT: Z 299 TRP cc_start: 0.7830 (m-90) cc_final: 0.7500 (m-10) REVERT: Z 322 TYR cc_start: 0.7447 (OUTLIER) cc_final: 0.6575 (p90) REVERT: Z 341 ASN cc_start: 0.8386 (t0) cc_final: 0.7884 (m-40) REVERT: Z 382 ILE cc_start: 0.8845 (OUTLIER) cc_final: 0.8571 (mt) REVERT: b 59 ILE cc_start: 0.9143 (pt) cc_final: 0.8909 (pt) REVERT: b 155 ASP cc_start: 0.7927 (m-30) cc_final: 0.7631 (m-30) REVERT: c 155 ASP cc_start: 0.8005 (m-30) cc_final: 0.7687 (m-30) REVERT: d 49 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.7868 (pm20) REVERT: d 64 LYS cc_start: 0.8786 (mmmt) cc_final: 0.8413 (mmtt) REVERT: d 155 ASP cc_start: 0.7939 (m-30) cc_final: 0.7673 (m-30) REVERT: e 59 ILE cc_start: 0.9136 (pt) cc_final: 0.8873 (pt) REVERT: e 134 TYR cc_start: 0.8609 (m-80) cc_final: 0.8284 (m-80) REVERT: f 64 LYS cc_start: 0.8292 (OUTLIER) cc_final: 0.8076 (mptt) REVERT: f 86 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7430 (mp0) REVERT: g 31 MET cc_start: 0.8813 (ttm) cc_final: 0.8578 (ttm) REVERT: g 155 ASP cc_start: 0.8011 (m-30) cc_final: 0.7743 (m-30) REVERT: g 225 ARG cc_start: 0.7935 (ptt90) cc_final: 0.7607 (ptt-90) REVERT: h 29 VAL cc_start: 0.8994 (OUTLIER) cc_final: 0.8758 (m) REVERT: h 129 PHE cc_start: 0.8281 (OUTLIER) cc_final: 0.7910 (p90) REVERT: h 224 MET cc_start: 0.8404 (mtt) cc_final: 0.8026 (mtt) REVERT: h 226 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.7553 (ptt90) REVERT: h 309 TYR cc_start: 0.8872 (p90) cc_final: 0.8628 (p90) REVERT: j 53 MET cc_start: 0.8412 (tmm) cc_final: 0.7982 (tmm) REVERT: j 226 ARG cc_start: 0.8915 (OUTLIER) cc_final: 0.7909 (ptt90) REVERT: k 29 VAL cc_start: 0.8928 (OUTLIER) cc_final: 0.8712 (m) REVERT: k 129 PHE cc_start: 0.8293 (OUTLIER) cc_final: 0.7886 (p90) REVERT: k 164 ASP cc_start: 0.6645 (p0) cc_final: 0.6425 (p0) REVERT: k 226 ARG cc_start: 0.8837 (OUTLIER) cc_final: 0.7518 (ptt90) REVERT: l 309 TYR cc_start: 0.8971 (p90) cc_final: 0.8746 (p90) REVERT: m 29 VAL cc_start: 0.8996 (OUTLIER) cc_final: 0.8778 (m) REVERT: m 53 MET cc_start: 0.8278 (tmm) cc_final: 0.7920 (tmm) REVERT: p 68 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8756 (pp) REVERT: p 145 MET cc_start: 0.8774 (tmm) cc_final: 0.7965 (ttp) REVERT: s 138 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8669 (pp) REVERT: s 145 MET cc_start: 0.8720 (tmm) cc_final: 0.8024 (ttp) REVERT: 3 142 ASP cc_start: 0.8221 (p0) cc_final: 0.7929 (p0) REVERT: t 245 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8396 (mt) REVERT: t 269 ASP cc_start: 0.7462 (t0) cc_final: 0.7022 (t0) REVERT: t 346 GLU cc_start: 0.6994 (pt0) cc_final: 0.6376 (tt0) REVERT: u 245 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8343 (mt) REVERT: u 269 ASP cc_start: 0.7204 (t0) cc_final: 0.6931 (t0) REVERT: u 295 ASP cc_start: 0.7779 (t0) cc_final: 0.7577 (t0) REVERT: u 359 GLU cc_start: 0.7436 (mp0) cc_final: 0.7130 (mp0) REVERT: v 98 LEU cc_start: 0.9081 (tt) cc_final: 0.8871 (tt) REVERT: v 130 ILE cc_start: 0.9263 (OUTLIER) cc_final: 0.8784 (tt) REVERT: v 175 ASP cc_start: 0.7150 (OUTLIER) cc_final: 0.6757 (p0) REVERT: w 52 ASN cc_start: 0.8923 (OUTLIER) cc_final: 0.8594 (p0) REVERT: w 245 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8386 (mt) REVERT: w 269 ASP cc_start: 0.7491 (t0) cc_final: 0.7090 (t0) REVERT: w 346 GLU cc_start: 0.7015 (pt0) cc_final: 0.6436 (tt0) REVERT: x 245 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8288 (mt) REVERT: x 359 GLU cc_start: 0.7484 (mp0) cc_final: 0.7172 (mp0) REVERT: y 98 LEU cc_start: 0.9048 (tt) cc_final: 0.8815 (tt) REVERT: y 129 VAL cc_start: 0.8465 (p) cc_final: 0.8254 (t) REVERT: y 175 ASP cc_start: 0.7231 (OUTLIER) cc_final: 0.6761 (p0) REVERT: y 405 MET cc_start: 0.7676 (mtt) cc_final: 0.7304 (mtt) REVERT: z 140 MET cc_start: 0.7855 (ttm) cc_final: 0.7609 (ttm) REVERT: z 142 ASP cc_start: 0.8245 (p0) cc_final: 0.7932 (p0) outliers start: 858 outliers final: 654 residues processed: 2923 average time/residue: 1.1816 time to fit residues: 6199.6308 Evaluate side-chains 2940 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 705 poor density : 2235 time to evaluate : 12.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 49 GLU Chi-restraints excluded: chain D residue 58 CYS Chi-restraints excluded: chain D residue 64 MET Chi-restraints excluded: chain D residue 70 ASN Chi-restraints excluded: chain D residue 93 MET Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 64 MET Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 5 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 64 MET Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 123 GLN Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 35 VAL Chi-restraints excluded: chain G residue 49 GLU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 64 MET Chi-restraints excluded: chain G residue 96 ILE Chi-restraints excluded: chain G residue 107 THR Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 64 MET Chi-restraints excluded: chain H residue 83 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 123 GLN Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain I residue 70 ASN Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 123 GLN Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 204 ASP Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 490 ILE Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 511 TYR Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 51 ASP Chi-restraints excluded: chain K residue 114 LEU Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 341 SER Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 483 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 528 SER Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 190 SER Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 365 LEU Chi-restraints excluded: chain L residue 425 MET Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 466 VAL Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 625 ILE Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 55 MET Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 359 VAL Chi-restraints excluded: chain M residue 425 MET Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 459 MET Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 511 TYR Chi-restraints excluded: chain M residue 559 VAL Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 3 LEU Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 108 LEU Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 145 THR Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 204 ASP Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 496 VAL Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 528 SER Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain N residue 701 SER Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 14 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 425 MET Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 625 ILE Chi-restraints excluded: chain P residue 37 SER Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 220 LEU Chi-restraints excluded: chain P residue 233 ASP Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 260 VAL Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 327 THR Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 375 VAL Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 454 ILE Chi-restraints excluded: chain P residue 529 THR Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 104 TYR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 298 ASN Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 375 VAL Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 451 CYS Chi-restraints excluded: chain Q residue 456 MET Chi-restraints excluded: chain Q residue 470 VAL Chi-restraints excluded: chain Q residue 503 LEU Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain Q residue 713 MET Chi-restraints excluded: chain R residue 15 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 173 LEU Chi-restraints excluded: chain R residue 184 ASN Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 234 VAL Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 300 SER Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 388 SER Chi-restraints excluded: chain R residue 503 LEU Chi-restraints excluded: chain R residue 532 LEU Chi-restraints excluded: chain R residue 533 ASP Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 568 ILE Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 184 ASN Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 208 ASN Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 233 ASP Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 365 LEU Chi-restraints excluded: chain S residue 388 SER Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 451 CYS Chi-restraints excluded: chain S residue 454 ILE Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain S residue 900 THR Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 104 TYR Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 139 GLU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 300 SER Chi-restraints excluded: chain T residue 322 ASP Chi-restraints excluded: chain T residue 365 LEU Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 451 CYS Chi-restraints excluded: chain T residue 470 VAL Chi-restraints excluded: chain T residue 503 LEU Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 592 LEU Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain T residue 896 LEU Chi-restraints excluded: chain T residue 900 THR Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 233 ASP Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 298 ASN Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 375 VAL Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 503 LEU Chi-restraints excluded: chain U residue 511 ILE Chi-restraints excluded: chain U residue 532 LEU Chi-restraints excluded: chain U residue 534 ASP Chi-restraints excluded: chain U residue 578 LEU Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 122 LEU Chi-restraints excluded: chain V residue 126 MET Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 184 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 271 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 314 HIS Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 322 TYR Chi-restraints excluded: chain V residue 335 LEU Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 372 THR Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 126 MET Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 184 ASP Chi-restraints excluded: chain W residue 185 TYR Chi-restraints excluded: chain W residue 202 LYS Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 274 VAL Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 372 THR Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 126 MET Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 274 VAL Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 9 THR Chi-restraints excluded: chain Y residue 15 ILE Chi-restraints excluded: chain Y residue 100 ILE Chi-restraints excluded: chain Y residue 122 LEU Chi-restraints excluded: chain Y residue 126 MET Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 184 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 239 VAL Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 271 SER Chi-restraints excluded: chain Y residue 274 VAL Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 322 TYR Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 GLN Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 184 ASP Chi-restraints excluded: chain Z residue 185 TYR Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 239 VAL Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 274 VAL Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 314 HIS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 372 THR Chi-restraints excluded: chain Z residue 382 ILE Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 9 THR Chi-restraints excluded: chain a residue 11 THR Chi-restraints excluded: chain a residue 15 ILE Chi-restraints excluded: chain a residue 122 LEU Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 185 TYR Chi-restraints excluded: chain a residue 221 SER Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 274 VAL Chi-restraints excluded: chain a residue 315 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 20 GLU Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 159 VAL Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 224 THR Chi-restraints excluded: chain c residue 3 LEU Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 224 THR Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain e residue 20 GLU Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 81 ASN Chi-restraints excluded: chain e residue 132 VAL Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 49 GLN Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 224 THR Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 41 ILE Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 226 ARG Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain h residue 338 VAL Chi-restraints excluded: chain i residue 16 ASN Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain i residue 329 MET Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain j residue 20 LEU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 93 LYS Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 225 ILE Chi-restraints excluded: chain j residue 226 ARG Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 41 ILE Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 226 ARG Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain k residue 338 VAL Chi-restraints excluded: chain l residue 18 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain l residue 329 MET Chi-restraints excluded: chain l residue 338 VAL Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 93 LYS Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 225 ILE Chi-restraints excluded: chain m residue 320 THR Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 27 ASP Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 43 THR Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 99 MET Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 95 ASP Chi-restraints excluded: chain o residue 152 ILE Chi-restraints excluded: chain p residue 42 VAL Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 67 THR Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 81 MET Chi-restraints excluded: chain p residue 123 THR Chi-restraints excluded: chain p residue 125 ASP Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 36 LEU Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 99 MET Chi-restraints excluded: chain q residue 112 THR Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 95 ASP Chi-restraints excluded: chain r residue 112 THR Chi-restraints excluded: chain r residue 123 THR Chi-restraints excluded: chain s residue 5 TYR Chi-restraints excluded: chain s residue 8 VAL Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 125 ASP Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 55 MET Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 137 ILE Chi-restraints excluded: chain 2 residue 145 ILE Chi-restraints excluded: chain 3 residue 10 VAL Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 65 THR Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 109 THR Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 4 residue 149 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 52 TRP Chi-restraints excluded: chain 5 residue 55 MET Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 137 ILE Chi-restraints excluded: chain 5 residue 139 LEU Chi-restraints excluded: chain 5 residue 145 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 48 THR Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 197 THR Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 356 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 382 GLN Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 130 ILE Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 170 ILE Chi-restraints excluded: chain u residue 175 ASP Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 303 ASP Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 380 LEU Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 50 ILE Chi-restraints excluded: chain v residue 62 LEU Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 130 ILE Chi-restraints excluded: chain v residue 170 ILE Chi-restraints excluded: chain v residue 175 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 258 SER Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 302 ASN Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 356 VAL Chi-restraints excluded: chain v residue 380 LEU Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 62 LEU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 284 THR Chi-restraints excluded: chain w residue 303 ASP Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 48 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 69 VAL Chi-restraints excluded: chain x residue 98 LEU Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 165 VAL Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 250 GLN Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 293 VAL Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain x residue 387 MET Chi-restraints excluded: chain x residue 417 MET Chi-restraints excluded: chain x residue 421 LEU Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 50 ILE Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 130 ILE Chi-restraints excluded: chain y residue 165 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 175 ASP Chi-restraints excluded: chain y residue 201 PHE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 258 SER Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 284 THR Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 349 ILE Chi-restraints excluded: chain y residue 356 VAL Chi-restraints excluded: chain y residue 380 LEU Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 65 THR Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 121 THR Chi-restraints excluded: chain z residue 134 VAL Chi-restraints excluded: chain z residue 145 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1651 optimal weight: 4.9990 chunk 1739 optimal weight: 0.0470 chunk 1587 optimal weight: 1.9990 chunk 1692 optimal weight: 0.7980 chunk 1018 optimal weight: 9.9990 chunk 737 optimal weight: 9.9990 chunk 1328 optimal weight: 0.9980 chunk 519 optimal weight: 4.9990 chunk 1529 optimal weight: 3.9990 chunk 1600 optimal weight: 0.0980 chunk 1686 optimal weight: 4.9990 overall best weight: 0.7880 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 83 ASN F 83 ASN G 83 ASN I 83 ASN ** J 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 268 ASN P 883 ASN Q 208 ASN R 268 ASN S 268 ASN S 883 ASN U 268 ASN W 5 GLN ** W 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 GLN X 341 ASN Y 76 GLN Z 76 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN b 29 GLN b 81 ASN c 29 GLN c 94 GLN d 29 GLN d 213 ASN e 29 GLN e 81 ASN f 29 GLN f 94 GLN g 29 GLN g 213 ASN ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 131 ASN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.3840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 153174 Z= 0.169 Angle : 0.612 11.281 208572 Z= 0.310 Chirality : 0.043 0.249 23376 Planarity : 0.004 0.065 27126 Dihedral : 5.182 47.107 20609 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.48 % Favored : 94.52 % Rotamer: Outliers : 3.88 % Allowed : 24.48 % Favored : 71.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.61 (0.06), residues: 18816 helix: -0.05 (0.07), residues: 5436 sheet: -1.18 (0.09), residues: 3210 loop : -1.61 (0.06), residues: 10170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.001 TRP S 881 HIS 0.031 0.001 HIS Z 314 PHE 0.039 0.001 PHE P 238 TYR 0.029 0.001 TYR V 353 ARG 0.014 0.000 ARG b 147 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3084 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 621 poor density : 2463 time to evaluate : 12.507 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 83 ASN cc_start: 0.8679 (t0) cc_final: 0.8470 (t0) REVERT: D 93 MET cc_start: 0.7168 (OUTLIER) cc_final: 0.6806 (mtp) REVERT: D 113 MET cc_start: 0.8076 (mtt) cc_final: 0.7855 (mtt) REVERT: E 62 ASP cc_start: 0.7917 (p0) cc_final: 0.7659 (p0) REVERT: E 123 GLN cc_start: 0.7387 (OUTLIER) cc_final: 0.6712 (mt0) REVERT: F 123 GLN cc_start: 0.7313 (OUTLIER) cc_final: 0.6478 (mt0) REVERT: G 52 MET cc_start: 0.8685 (mmm) cc_final: 0.8397 (mmm) REVERT: G 93 MET cc_start: 0.7009 (ttp) cc_final: 0.6802 (ttp) REVERT: H 62 ASP cc_start: 0.7889 (p0) cc_final: 0.7629 (p0) REVERT: I 52 MET cc_start: 0.8844 (tpp) cc_final: 0.8486 (mmm) REVERT: I 93 MET cc_start: 0.6818 (ttp) cc_final: 0.6503 (ttp) REVERT: I 123 GLN cc_start: 0.7386 (OUTLIER) cc_final: 0.6559 (mt0) REVERT: J 660 LEU cc_start: 0.8697 (tt) cc_final: 0.8222 (pt) REVERT: K 410 TRP cc_start: 0.6753 (p-90) cc_final: 0.6223 (p-90) REVERT: K 660 LEU cc_start: 0.8641 (tt) cc_final: 0.8284 (pt) REVERT: L 194 ASP cc_start: 0.7598 (m-30) cc_final: 0.7233 (m-30) REVERT: L 525 ARG cc_start: 0.8801 (mtt180) cc_final: 0.8471 (mtt90) REVERT: L 660 LEU cc_start: 0.8617 (tt) cc_final: 0.8212 (pt) REVERT: M 396 TRP cc_start: 0.6896 (m100) cc_final: 0.6502 (m-90) REVERT: M 570 ILE cc_start: 0.9037 (tt) cc_final: 0.8815 (tt) REVERT: N 410 TRP cc_start: 0.6883 (p-90) cc_final: 0.6306 (p-90) REVERT: N 555 GLU cc_start: 0.4644 (tm-30) cc_final: 0.4048 (tm-30) REVERT: N 559 VAL cc_start: 0.3829 (OUTLIER) cc_final: 0.3605 (t) REVERT: N 660 LEU cc_start: 0.8547 (tt) cc_final: 0.8286 (pt) REVERT: O 13 LEU cc_start: 0.7131 (mm) cc_final: 0.6891 (mt) REVERT: O 525 ARG cc_start: 0.8762 (mtt180) cc_final: 0.8475 (mtt90) REVERT: O 660 LEU cc_start: 0.8598 (tt) cc_final: 0.8258 (pt) REVERT: P 220 LEU cc_start: 0.6761 (mt) cc_final: 0.6400 (mt) REVERT: P 256 TYR cc_start: 0.7112 (OUTLIER) cc_final: 0.5725 (p90) REVERT: P 866 MET cc_start: 0.6345 (pmm) cc_final: 0.6143 (pmm) REVERT: Q 256 TYR cc_start: 0.7148 (OUTLIER) cc_final: 0.6255 (p90) REVERT: Q 353 ASP cc_start: 0.6122 (OUTLIER) cc_final: 0.5833 (p0) REVERT: R 229 VAL cc_start: 0.8484 (p) cc_final: 0.8201 (t) REVERT: R 262 GLN cc_start: 0.8483 (mm-40) cc_final: 0.7741 (mt0) REVERT: R 266 MET cc_start: 0.6626 (OUTLIER) cc_final: 0.5787 (ppp) REVERT: R 353 ASP cc_start: 0.6330 (OUTLIER) cc_final: 0.5975 (p0) REVERT: R 896 LEU cc_start: 0.7077 (tp) cc_final: 0.6860 (mt) REVERT: S 15 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8593 (pp) REVERT: S 202 ILE cc_start: 0.8334 (tp) cc_final: 0.8008 (tt) REVERT: S 256 TYR cc_start: 0.6935 (OUTLIER) cc_final: 0.5526 (p90) REVERT: S 353 ASP cc_start: 0.6100 (OUTLIER) cc_final: 0.5807 (p0) REVERT: T 104 TYR cc_start: 0.7079 (OUTLIER) cc_final: 0.6758 (m-80) REVERT: T 202 ILE cc_start: 0.8521 (tp) cc_final: 0.8238 (tt) REVERT: T 256 TYR cc_start: 0.6953 (OUTLIER) cc_final: 0.6017 (p90) REVERT: T 353 ASP cc_start: 0.5519 (p0) cc_final: 0.5182 (p0) REVERT: T 365 LEU cc_start: 0.8238 (OUTLIER) cc_final: 0.7991 (tp) REVERT: U 13 ASP cc_start: 0.7362 (m-30) cc_final: 0.6786 (m-30) REVERT: U 166 THR cc_start: 0.7676 (OUTLIER) cc_final: 0.7103 (p) REVERT: U 196 LEU cc_start: 0.7738 (mt) cc_final: 0.7516 (mt) REVERT: U 229 VAL cc_start: 0.8637 (p) cc_final: 0.8376 (t) REVERT: U 352 GLU cc_start: 0.7268 (mp0) cc_final: 0.7016 (mp0) REVERT: U 353 ASP cc_start: 0.6223 (OUTLIER) cc_final: 0.5958 (p0) REVERT: U 719 TYR cc_start: 0.3768 (OUTLIER) cc_final: 0.3293 (m-80) REVERT: V 17 MET cc_start: 0.6748 (tpp) cc_final: 0.6277 (mtt) REVERT: V 322 TYR cc_start: 0.6453 (OUTLIER) cc_final: 0.6081 (p90) REVERT: V 341 ASN cc_start: 0.8401 (t0) cc_final: 0.7939 (m-40) REVERT: W 322 TYR cc_start: 0.7094 (OUTLIER) cc_final: 0.6236 (p90) REVERT: W 336 LYS cc_start: 0.8928 (ttpt) cc_final: 0.8450 (tttt) REVERT: W 341 ASN cc_start: 0.8452 (t0) cc_final: 0.7992 (m-40) REVERT: W 398 ILE cc_start: 0.9288 (mm) cc_final: 0.8958 (mm) REVERT: X 299 TRP cc_start: 0.7681 (m-90) cc_final: 0.7374 (m-90) REVERT: X 341 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.8051 (m-40) REVERT: Y 63 MET cc_start: 0.8359 (tmm) cc_final: 0.7993 (tmm) REVERT: Y 341 ASN cc_start: 0.8493 (t0) cc_final: 0.8008 (m-40) REVERT: Z 201 GLN cc_start: 0.7841 (mm110) cc_final: 0.7577 (mm110) REVERT: Z 299 TRP cc_start: 0.7749 (m-90) cc_final: 0.7359 (m-10) REVERT: Z 322 TYR cc_start: 0.6824 (OUTLIER) cc_final: 0.6253 (p90) REVERT: Z 341 ASN cc_start: 0.8289 (t0) cc_final: 0.7883 (m-40) REVERT: a 341 ASN cc_start: 0.8515 (t0) cc_final: 0.7922 (m-40) REVERT: b 59 ILE cc_start: 0.9168 (pt) cc_final: 0.8922 (pt) REVERT: b 155 ASP cc_start: 0.7931 (m-30) cc_final: 0.7647 (m-30) REVERT: c 122 TYR cc_start: 0.9050 (p90) cc_final: 0.8777 (p90) REVERT: c 155 ASP cc_start: 0.8009 (m-30) cc_final: 0.7697 (m-30) REVERT: d 49 GLN cc_start: 0.8429 (OUTLIER) cc_final: 0.7880 (pm20) REVERT: d 155 ASP cc_start: 0.8016 (m-30) cc_final: 0.7731 (m-30) REVERT: d 225 ARG cc_start: 0.7876 (ptt90) cc_final: 0.7632 (ptt-90) REVERT: e 59 ILE cc_start: 0.9151 (pt) cc_final: 0.8923 (pt) REVERT: e 112 TRP cc_start: 0.8361 (p-90) cc_final: 0.7999 (p-90) REVERT: e 134 TYR cc_start: 0.8569 (m-80) cc_final: 0.8019 (m-80) REVERT: f 59 ILE cc_start: 0.9219 (pt) cc_final: 0.8931 (pt) REVERT: f 86 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7480 (mp0) REVERT: f 122 TYR cc_start: 0.9022 (p90) cc_final: 0.8730 (p90) REVERT: g 31 MET cc_start: 0.8756 (ttm) cc_final: 0.8502 (ttm) REVERT: g 118 GLU cc_start: 0.8051 (mp0) cc_final: 0.7682 (mp0) REVERT: g 155 ASP cc_start: 0.8045 (m-30) cc_final: 0.7796 (m-30) REVERT: g 172 LYS cc_start: 0.9055 (mtmt) cc_final: 0.8818 (mtmm) REVERT: g 225 ARG cc_start: 0.7786 (ptt90) cc_final: 0.7431 (ptt-90) REVERT: h 29 VAL cc_start: 0.8863 (OUTLIER) cc_final: 0.8565 (m) REVERT: h 129 PHE cc_start: 0.8227 (OUTLIER) cc_final: 0.7761 (p90) REVERT: h 224 MET cc_start: 0.8318 (mtt) cc_final: 0.7967 (mtt) REVERT: h 226 ARG cc_start: 0.8770 (OUTLIER) cc_final: 0.7391 (ptt90) REVERT: h 309 TYR cc_start: 0.8884 (p90) cc_final: 0.8632 (p90) REVERT: i 309 TYR cc_start: 0.8930 (p90) cc_final: 0.8699 (p90) REVERT: k 29 VAL cc_start: 0.8832 (OUTLIER) cc_final: 0.8565 (m) REVERT: k 129 PHE cc_start: 0.8202 (OUTLIER) cc_final: 0.7736 (p90) REVERT: k 226 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.7286 (ptt90) REVERT: l 309 TYR cc_start: 0.8941 (p90) cc_final: 0.8697 (p90) REVERT: m 29 VAL cc_start: 0.8900 (OUTLIER) cc_final: 0.8659 (m) REVERT: m 226 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.7775 (ptt90) REVERT: n 145 MET cc_start: 0.8690 (tmm) cc_final: 0.7668 (ttp) REVERT: o 29 ARG cc_start: 0.8266 (mtt90) cc_final: 0.7837 (mtm-85) REVERT: o 145 MET cc_start: 0.8597 (tmm) cc_final: 0.7690 (ttp) REVERT: p 67 THR cc_start: 0.8788 (p) cc_final: 0.8157 (m) REVERT: p 68 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8703 (pp) REVERT: p 138 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8649 (pp) REVERT: p 145 MET cc_start: 0.8761 (tmm) cc_final: 0.7973 (ttp) REVERT: q 145 MET cc_start: 0.8658 (tmm) cc_final: 0.7654 (ttp) REVERT: r 138 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8506 (pp) REVERT: s 138 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8625 (pp) REVERT: s 145 MET cc_start: 0.8706 (tmm) cc_final: 0.7973 (ttp) REVERT: 1 70 VAL cc_start: 0.8801 (m) cc_final: 0.8549 (m) REVERT: 3 88 GLN cc_start: 0.7966 (pt0) cc_final: 0.7283 (mt0) REVERT: 3 142 ASP cc_start: 0.8187 (p0) cc_final: 0.7902 (p0) REVERT: 4 70 VAL cc_start: 0.8806 (m) cc_final: 0.8544 (m) REVERT: t 245 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8391 (mt) REVERT: t 255 ILE cc_start: 0.8312 (pt) cc_final: 0.8105 (pt) REVERT: t 269 ASP cc_start: 0.7344 (t0) cc_final: 0.6917 (t0) REVERT: t 346 GLU cc_start: 0.6956 (pt0) cc_final: 0.6318 (tt0) REVERT: u 245 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8245 (mt) REVERT: v 98 LEU cc_start: 0.8991 (tt) cc_final: 0.8755 (tt) REVERT: v 175 ASP cc_start: 0.7043 (OUTLIER) cc_final: 0.6680 (p0) REVERT: v 346 GLU cc_start: 0.7043 (pt0) cc_final: 0.6720 (tt0) REVERT: w 269 ASP cc_start: 0.7381 (t0) cc_final: 0.6999 (t0) REVERT: w 346 GLU cc_start: 0.6987 (pt0) cc_final: 0.6399 (tt0) REVERT: x 245 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8181 (mt) REVERT: x 269 ASP cc_start: 0.7112 (t70) cc_final: 0.6762 (t0) REVERT: y 98 LEU cc_start: 0.8965 (tt) cc_final: 0.8667 (tt) REVERT: y 129 VAL cc_start: 0.8311 (p) cc_final: 0.8086 (t) REVERT: z 140 MET cc_start: 0.7783 (ttm) cc_final: 0.7506 (ttm) REVERT: z 142 ASP cc_start: 0.8247 (p0) cc_final: 0.7925 (p0) outliers start: 621 outliers final: 493 residues processed: 2870 average time/residue: 1.1773 time to fit residues: 6053.2285 Evaluate side-chains 2877 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 533 poor density : 2344 time to evaluate : 12.251 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 MET Chi-restraints excluded: chain D residue 70 ASN Chi-restraints excluded: chain D residue 93 MET Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 64 MET Chi-restraints excluded: chain E residue 83 ASN Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 64 MET Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 83 ASN Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 123 GLN Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain G residue 83 ASN Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 64 MET Chi-restraints excluded: chain H residue 83 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain I residue 83 ASN Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 123 GLN Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 145 THR Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 425 MET Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 483 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 608 ILE Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 636 TYR Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 365 LEU Chi-restraints excluded: chain L residue 425 MET Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 625 ILE Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 166 LEU Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 425 MET Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 559 VAL Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 108 LEU Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 528 SER Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain N residue 701 SER Chi-restraints excluded: chain O residue 14 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 365 LEU Chi-restraints excluded: chain O residue 425 MET Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 37 SER Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 233 ASP Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 268 ASN Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 208 ASN Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 260 VAL Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 451 CYS Chi-restraints excluded: chain Q residue 470 VAL Chi-restraints excluded: chain R residue 15 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 268 ASN Chi-restraints excluded: chain R residue 300 SER Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 895 ILE Chi-restraints excluded: chain S residue 15 ILE Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 300 SER Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 451 CYS Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 104 TYR Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 365 LEU Chi-restraints excluded: chain T residue 375 VAL Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 470 VAL Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 592 LEU Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain T residue 866 MET Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 233 ASP Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 534 ASP Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 271 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 314 HIS Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 322 TYR Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 401 VAL Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 126 MET Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 202 LYS Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 372 THR Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 91 MET Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 259 LEU Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 341 ASN Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 126 MET Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 239 VAL Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 271 SER Chi-restraints excluded: chain Y residue 274 VAL Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 239 VAL Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 81 ASN Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 159 VAL Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 224 THR Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 81 ASN Chi-restraints excluded: chain e residue 132 VAL Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 132 VAL Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 224 THR Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 130 ASP Chi-restraints excluded: chain h residue 226 ARG Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 16 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 226 ARG Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain k residue 338 VAL Chi-restraints excluded: chain l residue 18 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain l residue 338 VAL Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 128 VAL Chi-restraints excluded: chain m residue 226 ARG Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 68 LEU Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 123 THR Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 67 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 103 GLU Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 138 LEU Chi-restraints excluded: chain s residue 5 TYR Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 125 ASP Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 137 ILE Chi-restraints excluded: chain 3 residue 10 VAL Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 65 THR Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 4 residue 149 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 55 MET Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 137 ILE Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 48 THR Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 197 THR Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 380 LEU Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 175 ASP Chi-restraints excluded: chain v residue 201 PHE Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 258 SER Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 334 ARG Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 62 LEU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 284 THR Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 48 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 69 VAL Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 48 THR Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 165 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 201 PHE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 250 GLN Chi-restraints excluded: chain y residue 258 SER Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 284 THR Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain y residue 380 LEU Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 134 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1111 optimal weight: 4.9990 chunk 1789 optimal weight: 7.9990 chunk 1092 optimal weight: 9.9990 chunk 848 optimal weight: 10.0000 chunk 1243 optimal weight: 4.9990 chunk 1876 optimal weight: 8.9990 chunk 1727 optimal weight: 0.9980 chunk 1494 optimal weight: 6.9990 chunk 155 optimal weight: 5.9990 chunk 1154 optimal weight: 0.7980 chunk 916 optimal weight: 1.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 ASN G 83 ASN I 83 ASN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 HIS ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 208 ASN R 876 ASN S 883 ASN U 268 ASN W 5 GLN W 20 GLN X 5 GLN X 20 GLN X 76 GLN Y 76 GLN Y 231 GLN Z 20 GLN ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 314 HIS a 20 GLN a 76 GLN ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 29 GLN d 213 ASN e 29 GLN ** e 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 ASN p 131 ASN 5 100 ASN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 382 GLN ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 250 GLN ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.3867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.294 153174 Z= 0.260 Angle : 0.793 59.200 208572 Z= 0.441 Chirality : 0.046 0.727 23376 Planarity : 0.004 0.133 27126 Dihedral : 5.171 43.553 20607 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 12.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 3.81 % Allowed : 24.63 % Favored : 71.57 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.60 (0.06), residues: 18816 helix: -0.04 (0.07), residues: 5400 sheet: -1.17 (0.09), residues: 3210 loop : -1.60 (0.06), residues: 10206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP S 881 HIS 0.023 0.001 HIS Z 314 PHE 0.039 0.001 PHE P 238 TYR 0.034 0.001 TYR U 468 ARG 0.018 0.000 ARG U 536 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37632 Ramachandran restraints generated. 18816 Oldfield, 0 Emsley, 18816 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2958 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 2349 time to evaluate : 17.032 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 83 ASN cc_start: 0.8680 (t0) cc_final: 0.8469 (t0) REVERT: D 93 MET cc_start: 0.7184 (OUTLIER) cc_final: 0.6830 (mtp) REVERT: D 113 MET cc_start: 0.8096 (mtt) cc_final: 0.7856 (mtt) REVERT: E 62 ASP cc_start: 0.7918 (p0) cc_final: 0.7692 (p0) REVERT: E 123 GLN cc_start: 0.7403 (OUTLIER) cc_final: 0.6729 (mt0) REVERT: F 123 GLN cc_start: 0.7278 (OUTLIER) cc_final: 0.6455 (mt0) REVERT: G 52 MET cc_start: 0.8756 (mmm) cc_final: 0.8392 (mmm) REVERT: G 93 MET cc_start: 0.6940 (ttp) cc_final: 0.6719 (ttp) REVERT: H 62 ASP cc_start: 0.7899 (p0) cc_final: 0.7639 (p0) REVERT: I 52 MET cc_start: 0.8839 (tpp) cc_final: 0.8509 (mmm) REVERT: I 123 GLN cc_start: 0.7377 (OUTLIER) cc_final: 0.6567 (mt0) REVERT: J 660 LEU cc_start: 0.8705 (tt) cc_final: 0.8222 (pt) REVERT: K 660 LEU cc_start: 0.8641 (tt) cc_final: 0.8283 (pt) REVERT: L 194 ASP cc_start: 0.7610 (m-30) cc_final: 0.7228 (m-30) REVERT: L 525 ARG cc_start: 0.8803 (mtt180) cc_final: 0.8475 (mtt90) REVERT: L 660 LEU cc_start: 0.8616 (tt) cc_final: 0.8213 (pt) REVERT: M 396 TRP cc_start: 0.6904 (m100) cc_final: 0.6507 (m-90) REVERT: M 570 ILE cc_start: 0.9039 (tt) cc_final: 0.8820 (tt) REVERT: N 410 TRP cc_start: 0.6893 (p-90) cc_final: 0.6323 (p-90) REVERT: N 555 GLU cc_start: 0.4667 (tm-30) cc_final: 0.4063 (tm-30) REVERT: N 559 VAL cc_start: 0.3834 (OUTLIER) cc_final: 0.3608 (t) REVERT: N 660 LEU cc_start: 0.8542 (tt) cc_final: 0.8288 (pt) REVERT: O 13 LEU cc_start: 0.7143 (OUTLIER) cc_final: 0.6892 (mt) REVERT: O 525 ARG cc_start: 0.8772 (mtt180) cc_final: 0.8483 (mtt90) REVERT: O 660 LEU cc_start: 0.8608 (tt) cc_final: 0.8257 (pt) REVERT: P 220 LEU cc_start: 0.6773 (mt) cc_final: 0.6406 (mt) REVERT: P 256 TYR cc_start: 0.7091 (OUTLIER) cc_final: 0.5737 (p90) REVERT: P 353 ASP cc_start: 0.5924 (p0) cc_final: 0.5703 (p0) REVERT: P 866 MET cc_start: 0.6351 (pmm) cc_final: 0.6145 (pmm) REVERT: Q 256 TYR cc_start: 0.7157 (OUTLIER) cc_final: 0.6261 (p90) REVERT: Q 353 ASP cc_start: 0.6126 (OUTLIER) cc_final: 0.5814 (p0) REVERT: R 171 TYR cc_start: 0.6338 (OUTLIER) cc_final: 0.5500 (p90) REVERT: R 229 VAL cc_start: 0.8490 (OUTLIER) cc_final: 0.8205 (t) REVERT: R 262 GLN cc_start: 0.8412 (mm-40) cc_final: 0.7720 (mt0) REVERT: R 266 MET cc_start: 0.6617 (OUTLIER) cc_final: 0.5772 (ppp) REVERT: R 353 ASP cc_start: 0.6322 (OUTLIER) cc_final: 0.5979 (p0) REVERT: R 896 LEU cc_start: 0.7082 (tp) cc_final: 0.6863 (mt) REVERT: S 15 ILE cc_start: 0.8818 (OUTLIER) cc_final: 0.8608 (pp) REVERT: S 202 ILE cc_start: 0.8350 (tp) cc_final: 0.8020 (tt) REVERT: S 256 TYR cc_start: 0.6919 (OUTLIER) cc_final: 0.5543 (p90) REVERT: S 268 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.8387 (t0) REVERT: S 353 ASP cc_start: 0.6145 (OUTLIER) cc_final: 0.5775 (p0) REVERT: T 104 TYR cc_start: 0.7084 (OUTLIER) cc_final: 0.6773 (m-80) REVERT: T 196 LEU cc_start: 0.7834 (mt) cc_final: 0.7581 (mt) REVERT: T 202 ILE cc_start: 0.8489 (tp) cc_final: 0.8226 (tt) REVERT: T 256 TYR cc_start: 0.6976 (OUTLIER) cc_final: 0.6015 (p90) REVERT: T 353 ASP cc_start: 0.5549 (p0) cc_final: 0.5187 (p0) REVERT: T 365 LEU cc_start: 0.8187 (OUTLIER) cc_final: 0.7940 (tp) REVERT: U 13 ASP cc_start: 0.7375 (m-30) cc_final: 0.6789 (m-30) REVERT: U 166 THR cc_start: 0.7677 (OUTLIER) cc_final: 0.7108 (p) REVERT: U 196 LEU cc_start: 0.7744 (mt) cc_final: 0.7522 (mt) REVERT: U 229 VAL cc_start: 0.8634 (p) cc_final: 0.8378 (t) REVERT: U 352 GLU cc_start: 0.7275 (mp0) cc_final: 0.7037 (mp0) REVERT: U 353 ASP cc_start: 0.6253 (OUTLIER) cc_final: 0.5932 (p0) REVERT: U 355 LEU cc_start: 0.6889 (OUTLIER) cc_final: 0.6638 (mp) REVERT: U 719 TYR cc_start: 0.3786 (OUTLIER) cc_final: 0.3299 (m-80) REVERT: V 17 MET cc_start: 0.6775 (tpp) cc_final: 0.6288 (mtt) REVERT: V 322 TYR cc_start: 0.6453 (OUTLIER) cc_final: 0.6084 (p90) REVERT: V 341 ASN cc_start: 0.8417 (t0) cc_final: 0.7950 (m-40) REVERT: W 322 TYR cc_start: 0.7118 (OUTLIER) cc_final: 0.6253 (p90) REVERT: W 336 LYS cc_start: 0.8939 (ttpt) cc_final: 0.8459 (tttt) REVERT: W 341 ASN cc_start: 0.8447 (t0) cc_final: 0.8006 (m-40) REVERT: X 299 TRP cc_start: 0.7730 (m-90) cc_final: 0.7402 (m-90) REVERT: Y 63 MET cc_start: 0.8365 (tmm) cc_final: 0.8006 (tmm) REVERT: Y 341 ASN cc_start: 0.8513 (t0) cc_final: 0.8021 (m-40) REVERT: Z 201 GLN cc_start: 0.7852 (mm110) cc_final: 0.7579 (mm110) REVERT: Z 299 TRP cc_start: 0.7754 (m-90) cc_final: 0.7365 (m-10) REVERT: Z 322 TYR cc_start: 0.6848 (OUTLIER) cc_final: 0.6274 (p90) REVERT: Z 341 ASN cc_start: 0.8317 (t0) cc_final: 0.7928 (m-40) REVERT: a 341 ASN cc_start: 0.8520 (t0) cc_final: 0.7933 (m-40) REVERT: b 59 ILE cc_start: 0.9166 (pt) cc_final: 0.8922 (pt) REVERT: b 81 ASN cc_start: 0.8919 (OUTLIER) cc_final: 0.7938 (p0) REVERT: b 155 ASP cc_start: 0.7944 (m-30) cc_final: 0.7651 (m-30) REVERT: c 122 TYR cc_start: 0.9057 (p90) cc_final: 0.8772 (p90) REVERT: c 155 ASP cc_start: 0.8020 (m-30) cc_final: 0.7704 (m-30) REVERT: d 49 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.7890 (pm20) REVERT: d 155 ASP cc_start: 0.8029 (m-30) cc_final: 0.7735 (m-30) REVERT: d 225 ARG cc_start: 0.7909 (ptt90) cc_final: 0.7635 (ptt-90) REVERT: e 59 ILE cc_start: 0.9157 (pt) cc_final: 0.8921 (pt) REVERT: e 134 TYR cc_start: 0.8579 (m-80) cc_final: 0.8010 (m-80) REVERT: f 59 ILE cc_start: 0.9243 (pt) cc_final: 0.8940 (pt) REVERT: f 86 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7492 (mp0) REVERT: f 122 TYR cc_start: 0.9039 (p90) cc_final: 0.8738 (p90) REVERT: f 186 MET cc_start: 0.7611 (mpp) cc_final: 0.7008 (mtm) REVERT: g 31 MET cc_start: 0.8760 (ttm) cc_final: 0.8495 (ttm) REVERT: g 118 GLU cc_start: 0.7957 (mp0) cc_final: 0.7675 (mp0) REVERT: g 155 ASP cc_start: 0.8054 (m-30) cc_final: 0.7799 (m-30) REVERT: g 225 ARG cc_start: 0.7785 (ptt90) cc_final: 0.7463 (ptt-90) REVERT: h 29 VAL cc_start: 0.8868 (OUTLIER) cc_final: 0.8576 (m) REVERT: h 129 PHE cc_start: 0.8251 (OUTLIER) cc_final: 0.7773 (p90) REVERT: h 224 MET cc_start: 0.8320 (mtt) cc_final: 0.7972 (mtt) REVERT: h 226 ARG cc_start: 0.8712 (OUTLIER) cc_final: 0.7362 (ptt90) REVERT: h 309 TYR cc_start: 0.8894 (p90) cc_final: 0.8641 (p90) REVERT: i 309 TYR cc_start: 0.8938 (p90) cc_final: 0.8692 (p90) REVERT: j 226 ARG cc_start: 0.8858 (OUTLIER) cc_final: 0.7895 (ptt90) REVERT: k 29 VAL cc_start: 0.8839 (OUTLIER) cc_final: 0.8570 (m) REVERT: k 129 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7737 (p90) REVERT: k 226 ARG cc_start: 0.8658 (OUTLIER) cc_final: 0.7301 (ptt90) REVERT: l 309 TYR cc_start: 0.8949 (p90) cc_final: 0.8708 (p90) REVERT: m 29 VAL cc_start: 0.8904 (OUTLIER) cc_final: 0.8665 (m) REVERT: m 226 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.7785 (ptt90) REVERT: n 145 MET cc_start: 0.8688 (tmm) cc_final: 0.7675 (ttp) REVERT: o 145 MET cc_start: 0.8610 (tmm) cc_final: 0.7712 (ttp) REVERT: p 67 THR cc_start: 0.8801 (p) cc_final: 0.8160 (m) REVERT: p 68 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8697 (pp) REVERT: p 138 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8660 (pp) REVERT: p 145 MET cc_start: 0.8764 (tmm) cc_final: 0.7983 (ttp) REVERT: q 145 MET cc_start: 0.8663 (tmm) cc_final: 0.7655 (ttp) REVERT: r 138 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8515 (pp) REVERT: s 138 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8635 (pp) REVERT: s 145 MET cc_start: 0.8705 (tmm) cc_final: 0.7988 (ttp) REVERT: 1 70 VAL cc_start: 0.8813 (m) cc_final: 0.8556 (m) REVERT: 3 88 GLN cc_start: 0.7982 (pt0) cc_final: 0.7289 (mt0) REVERT: 3 142 ASP cc_start: 0.8188 (p0) cc_final: 0.7908 (p0) REVERT: 4 64 ILE cc_start: 0.8380 (OUTLIER) cc_final: 0.8166 (pt) REVERT: 4 70 VAL cc_start: 0.8808 (m) cc_final: 0.8551 (m) REVERT: t 245 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8394 (mt) REVERT: t 255 ILE cc_start: 0.8320 (pt) cc_final: 0.8110 (pt) REVERT: t 269 ASP cc_start: 0.7334 (t0) cc_final: 0.6926 (t0) REVERT: t 346 GLU cc_start: 0.6965 (pt0) cc_final: 0.6326 (tt0) REVERT: u 245 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8247 (mt) REVERT: v 98 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8761 (tt) REVERT: v 175 ASP cc_start: 0.7056 (OUTLIER) cc_final: 0.6689 (p0) REVERT: v 346 GLU cc_start: 0.7057 (pt0) cc_final: 0.6724 (tt0) REVERT: w 269 ASP cc_start: 0.7389 (t0) cc_final: 0.7010 (t0) REVERT: w 346 GLU cc_start: 0.6989 (pt0) cc_final: 0.6436 (tt0) REVERT: x 245 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8182 (mt) REVERT: x 269 ASP cc_start: 0.7114 (t70) cc_final: 0.6768 (t0) REVERT: y 98 LEU cc_start: 0.8985 (tt) cc_final: 0.8675 (tt) REVERT: y 129 VAL cc_start: 0.8296 (p) cc_final: 0.8087 (t) REVERT: y 405 MET cc_start: 0.7306 (mtt) cc_final: 0.6999 (mtt) REVERT: z 140 MET cc_start: 0.7798 (ttm) cc_final: 0.7516 (ttm) REVERT: z 142 ASP cc_start: 0.8245 (p0) cc_final: 0.7932 (p0) outliers start: 609 outliers final: 530 residues processed: 2748 average time/residue: 1.1752 time to fit residues: 5793.5746 Evaluate side-chains 2895 residues out of total 16464 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 578 poor density : 2317 time to evaluate : 12.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 64 MET Chi-restraints excluded: chain D residue 70 ASN Chi-restraints excluded: chain D residue 93 MET Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 109 GLN Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 58 CYS Chi-restraints excluded: chain E residue 64 MET Chi-restraints excluded: chain E residue 109 GLN Chi-restraints excluded: chain E residue 123 GLN Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 64 MET Chi-restraints excluded: chain F residue 70 ASN Chi-restraints excluded: chain F residue 104 MET Chi-restraints excluded: chain F residue 109 GLN Chi-restraints excluded: chain F residue 123 GLN Chi-restraints excluded: chain F residue 125 ILE Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 49 GLU Chi-restraints excluded: chain G residue 58 CYS Chi-restraints excluded: chain H residue 58 CYS Chi-restraints excluded: chain H residue 64 MET Chi-restraints excluded: chain H residue 83 ASN Chi-restraints excluded: chain H residue 104 MET Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 125 ILE Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 49 GLU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 123 GLN Chi-restraints excluded: chain I residue 125 ILE Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 55 MET Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 145 THR Chi-restraints excluded: chain J residue 156 ASN Chi-restraints excluded: chain J residue 218 VAL Chi-restraints excluded: chain J residue 359 VAL Chi-restraints excluded: chain J residue 438 VAL Chi-restraints excluded: chain J residue 460 THR Chi-restraints excluded: chain J residue 500 TRP Chi-restraints excluded: chain J residue 625 ILE Chi-restraints excluded: chain J residue 687 LEU Chi-restraints excluded: chain K residue 14 VAL Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 145 THR Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain K residue 163 ASP Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 206 ILE Chi-restraints excluded: chain K residue 218 VAL Chi-restraints excluded: chain K residue 359 VAL Chi-restraints excluded: chain K residue 425 MET Chi-restraints excluded: chain K residue 455 ILE Chi-restraints excluded: chain K residue 483 ILE Chi-restraints excluded: chain K residue 490 ILE Chi-restraints excluded: chain K residue 500 TRP Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 636 TYR Chi-restraints excluded: chain K residue 669 LEU Chi-restraints excluded: chain K residue 688 HIS Chi-restraints excluded: chain L residue 156 ASN Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 166 LEU Chi-restraints excluded: chain L residue 206 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain L residue 365 LEU Chi-restraints excluded: chain L residue 425 MET Chi-restraints excluded: chain L residue 438 VAL Chi-restraints excluded: chain L residue 455 ILE Chi-restraints excluded: chain L residue 490 ILE Chi-restraints excluded: chain L residue 500 TRP Chi-restraints excluded: chain L residue 528 SER Chi-restraints excluded: chain L residue 625 ILE Chi-restraints excluded: chain L residue 688 HIS Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 55 MET Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 206 ILE Chi-restraints excluded: chain M residue 218 VAL Chi-restraints excluded: chain M residue 425 MET Chi-restraints excluded: chain M residue 438 VAL Chi-restraints excluded: chain M residue 460 THR Chi-restraints excluded: chain M residue 490 ILE Chi-restraints excluded: chain M residue 500 TRP Chi-restraints excluded: chain M residue 559 VAL Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 688 HIS Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 108 LEU Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 166 LEU Chi-restraints excluded: chain N residue 206 ILE Chi-restraints excluded: chain N residue 218 VAL Chi-restraints excluded: chain N residue 359 VAL Chi-restraints excluded: chain N residue 438 VAL Chi-restraints excluded: chain N residue 455 ILE Chi-restraints excluded: chain N residue 483 ILE Chi-restraints excluded: chain N residue 490 ILE Chi-restraints excluded: chain N residue 500 TRP Chi-restraints excluded: chain N residue 528 SER Chi-restraints excluded: chain N residue 559 VAL Chi-restraints excluded: chain N residue 625 ILE Chi-restraints excluded: chain N residue 636 TYR Chi-restraints excluded: chain N residue 669 LEU Chi-restraints excluded: chain N residue 688 HIS Chi-restraints excluded: chain N residue 701 SER Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 14 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 163 ASP Chi-restraints excluded: chain O residue 206 ILE Chi-restraints excluded: chain O residue 218 VAL Chi-restraints excluded: chain O residue 339 TYR Chi-restraints excluded: chain O residue 349 ASN Chi-restraints excluded: chain O residue 365 LEU Chi-restraints excluded: chain O residue 425 MET Chi-restraints excluded: chain O residue 427 VAL Chi-restraints excluded: chain O residue 438 VAL Chi-restraints excluded: chain O residue 455 ILE Chi-restraints excluded: chain O residue 481 SER Chi-restraints excluded: chain O residue 490 ILE Chi-restraints excluded: chain O residue 500 TRP Chi-restraints excluded: chain O residue 712 LEU Chi-restraints excluded: chain P residue 37 SER Chi-restraints excluded: chain P residue 173 LEU Chi-restraints excluded: chain P residue 204 GLU Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 233 ASP Chi-restraints excluded: chain P residue 234 VAL Chi-restraints excluded: chain P residue 256 TYR Chi-restraints excluded: chain P residue 321 ASP Chi-restraints excluded: chain P residue 327 THR Chi-restraints excluded: chain P residue 437 HIS Chi-restraints excluded: chain P residue 451 CYS Chi-restraints excluded: chain P residue 826 VAL Chi-restraints excluded: chain P residue 855 PHE Chi-restraints excluded: chain P residue 859 ILE Chi-restraints excluded: chain P residue 863 ILE Chi-restraints excluded: chain Q residue 37 SER Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 93 THR Chi-restraints excluded: chain Q residue 144 THR Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 223 VAL Chi-restraints excluded: chain Q residue 234 VAL Chi-restraints excluded: chain Q residue 256 TYR Chi-restraints excluded: chain Q residue 300 SER Chi-restraints excluded: chain Q residue 353 ASP Chi-restraints excluded: chain Q residue 437 HIS Chi-restraints excluded: chain Q residue 451 CYS Chi-restraints excluded: chain Q residue 470 VAL Chi-restraints excluded: chain Q residue 529 THR Chi-restraints excluded: chain Q residue 713 MET Chi-restraints excluded: chain Q residue 866 MET Chi-restraints excluded: chain R residue 15 ILE Chi-restraints excluded: chain R residue 37 SER Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 93 THR Chi-restraints excluded: chain R residue 171 TYR Chi-restraints excluded: chain R residue 208 ASN Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 256 TYR Chi-restraints excluded: chain R residue 266 MET Chi-restraints excluded: chain R residue 300 SER Chi-restraints excluded: chain R residue 353 ASP Chi-restraints excluded: chain R residue 534 ASP Chi-restraints excluded: chain R residue 826 VAL Chi-restraints excluded: chain R residue 895 ILE Chi-restraints excluded: chain S residue 15 ILE Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 104 TYR Chi-restraints excluded: chain S residue 173 LEU Chi-restraints excluded: chain S residue 204 GLU Chi-restraints excluded: chain S residue 215 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 256 TYR Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 268 ASN Chi-restraints excluded: chain S residue 300 SER Chi-restraints excluded: chain S residue 327 THR Chi-restraints excluded: chain S residue 349 LEU Chi-restraints excluded: chain S residue 353 ASP Chi-restraints excluded: chain S residue 437 HIS Chi-restraints excluded: chain S residue 451 CYS Chi-restraints excluded: chain S residue 529 THR Chi-restraints excluded: chain S residue 826 VAL Chi-restraints excluded: chain S residue 855 PHE Chi-restraints excluded: chain S residue 863 ILE Chi-restraints excluded: chain S residue 884 ASN Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 72 THR Chi-restraints excluded: chain T residue 93 THR Chi-restraints excluded: chain T residue 104 TYR Chi-restraints excluded: chain T residue 134 LEU Chi-restraints excluded: chain T residue 144 THR Chi-restraints excluded: chain T residue 166 THR Chi-restraints excluded: chain T residue 173 LEU Chi-restraints excluded: chain T residue 208 ASN Chi-restraints excluded: chain T residue 223 VAL Chi-restraints excluded: chain T residue 233 ASP Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 256 TYR Chi-restraints excluded: chain T residue 300 SER Chi-restraints excluded: chain T residue 365 LEU Chi-restraints excluded: chain T residue 375 VAL Chi-restraints excluded: chain T residue 437 HIS Chi-restraints excluded: chain T residue 470 VAL Chi-restraints excluded: chain T residue 529 THR Chi-restraints excluded: chain T residue 592 LEU Chi-restraints excluded: chain T residue 713 MET Chi-restraints excluded: chain T residue 855 PHE Chi-restraints excluded: chain T residue 866 MET Chi-restraints excluded: chain U residue 15 ILE Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 72 THR Chi-restraints excluded: chain U residue 93 THR Chi-restraints excluded: chain U residue 166 THR Chi-restraints excluded: chain U residue 173 LEU Chi-restraints excluded: chain U residue 208 ASN Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 233 ASP Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 256 TYR Chi-restraints excluded: chain U residue 268 ASN Chi-restraints excluded: chain U residue 307 LEU Chi-restraints excluded: chain U residue 353 ASP Chi-restraints excluded: chain U residue 355 LEU Chi-restraints excluded: chain U residue 451 CYS Chi-restraints excluded: chain U residue 534 ASP Chi-restraints excluded: chain U residue 719 TYR Chi-restraints excluded: chain U residue 826 VAL Chi-restraints excluded: chain U residue 855 PHE Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 10 LEU Chi-restraints excluded: chain V residue 62 MET Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 165 LEU Chi-restraints excluded: chain V residue 166 ASP Chi-restraints excluded: chain V residue 221 SER Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 259 LEU Chi-restraints excluded: chain V residue 270 THR Chi-restraints excluded: chain V residue 271 SER Chi-restraints excluded: chain V residue 274 VAL Chi-restraints excluded: chain V residue 294 THR Chi-restraints excluded: chain V residue 314 HIS Chi-restraints excluded: chain V residue 315 LEU Chi-restraints excluded: chain V residue 322 TYR Chi-restraints excluded: chain V residue 365 LEU Chi-restraints excluded: chain V residue 401 VAL Chi-restraints excluded: chain W residue 4 LEU Chi-restraints excluded: chain W residue 9 THR Chi-restraints excluded: chain W residue 122 LEU Chi-restraints excluded: chain W residue 126 MET Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 166 ASP Chi-restraints excluded: chain W residue 202 LYS Chi-restraints excluded: chain W residue 221 SER Chi-restraints excluded: chain W residue 239 VAL Chi-restraints excluded: chain W residue 270 THR Chi-restraints excluded: chain W residue 271 SER Chi-restraints excluded: chain W residue 294 THR Chi-restraints excluded: chain W residue 314 HIS Chi-restraints excluded: chain W residue 315 LEU Chi-restraints excluded: chain W residue 322 TYR Chi-restraints excluded: chain W residue 365 LEU Chi-restraints excluded: chain W residue 371 MET Chi-restraints excluded: chain W residue 372 THR Chi-restraints excluded: chain W residue 390 LEU Chi-restraints excluded: chain W residue 401 VAL Chi-restraints excluded: chain X residue 4 LEU Chi-restraints excluded: chain X residue 9 THR Chi-restraints excluded: chain X residue 91 MET Chi-restraints excluded: chain X residue 122 LEU Chi-restraints excluded: chain X residue 126 MET Chi-restraints excluded: chain X residue 165 LEU Chi-restraints excluded: chain X residue 184 ASP Chi-restraints excluded: chain X residue 221 SER Chi-restraints excluded: chain X residue 259 LEU Chi-restraints excluded: chain X residue 270 THR Chi-restraints excluded: chain X residue 271 SER Chi-restraints excluded: chain X residue 272 LEU Chi-restraints excluded: chain X residue 294 THR Chi-restraints excluded: chain X residue 315 LEU Chi-restraints excluded: chain X residue 322 TYR Chi-restraints excluded: chain X residue 365 LEU Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 372 THR Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 126 MET Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 166 ASP Chi-restraints excluded: chain Y residue 221 SER Chi-restraints excluded: chain Y residue 239 VAL Chi-restraints excluded: chain Y residue 259 LEU Chi-restraints excluded: chain Y residue 270 THR Chi-restraints excluded: chain Y residue 271 SER Chi-restraints excluded: chain Y residue 274 VAL Chi-restraints excluded: chain Y residue 294 THR Chi-restraints excluded: chain Y residue 315 LEU Chi-restraints excluded: chain Y residue 333 MET Chi-restraints excluded: chain Y residue 365 LEU Chi-restraints excluded: chain Y residue 372 THR Chi-restraints excluded: chain Y residue 401 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 9 THR Chi-restraints excluded: chain Z residue 20 GLN Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 126 MET Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 165 LEU Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 221 SER Chi-restraints excluded: chain Z residue 239 VAL Chi-restraints excluded: chain Z residue 270 THR Chi-restraints excluded: chain Z residue 271 SER Chi-restraints excluded: chain Z residue 274 VAL Chi-restraints excluded: chain Z residue 294 THR Chi-restraints excluded: chain Z residue 314 HIS Chi-restraints excluded: chain Z residue 315 LEU Chi-restraints excluded: chain Z residue 322 TYR Chi-restraints excluded: chain Z residue 365 LEU Chi-restraints excluded: chain Z residue 372 THR Chi-restraints excluded: chain Z residue 390 LEU Chi-restraints excluded: chain Z residue 401 VAL Chi-restraints excluded: chain a residue 4 LEU Chi-restraints excluded: chain a residue 126 MET Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 184 ASP Chi-restraints excluded: chain a residue 259 LEU Chi-restraints excluded: chain a residue 270 THR Chi-restraints excluded: chain a residue 272 LEU Chi-restraints excluded: chain a residue 322 TYR Chi-restraints excluded: chain a residue 365 LEU Chi-restraints excluded: chain a residue 372 THR Chi-restraints excluded: chain b residue 77 THR Chi-restraints excluded: chain b residue 81 ASN Chi-restraints excluded: chain b residue 136 LEU Chi-restraints excluded: chain b residue 159 VAL Chi-restraints excluded: chain b residue 193 THR Chi-restraints excluded: chain c residue 77 THR Chi-restraints excluded: chain c residue 193 THR Chi-restraints excluded: chain c residue 224 THR Chi-restraints excluded: chain d residue 49 GLN Chi-restraints excluded: chain d residue 77 THR Chi-restraints excluded: chain d residue 193 THR Chi-restraints excluded: chain d residue 213 ASN Chi-restraints excluded: chain e residue 77 THR Chi-restraints excluded: chain e residue 132 VAL Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 193 THR Chi-restraints excluded: chain e residue 224 THR Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 64 LYS Chi-restraints excluded: chain f residue 77 THR Chi-restraints excluded: chain f residue 193 THR Chi-restraints excluded: chain g residue 77 THR Chi-restraints excluded: chain g residue 130 LEU Chi-restraints excluded: chain g residue 193 THR Chi-restraints excluded: chain g residue 224 THR Chi-restraints excluded: chain h residue 29 VAL Chi-restraints excluded: chain h residue 40 TYR Chi-restraints excluded: chain h residue 64 ASN Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 129 PHE Chi-restraints excluded: chain h residue 226 ARG Chi-restraints excluded: chain h residue 320 THR Chi-restraints excluded: chain h residue 322 GLU Chi-restraints excluded: chain h residue 325 ASP Chi-restraints excluded: chain i residue 40 TYR Chi-restraints excluded: chain i residue 64 ASN Chi-restraints excluded: chain i residue 100 ASP Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain i residue 338 VAL Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain j residue 56 LEU Chi-restraints excluded: chain j residue 64 ASN Chi-restraints excluded: chain j residue 97 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 128 VAL Chi-restraints excluded: chain j residue 130 ASP Chi-restraints excluded: chain j residue 226 ARG Chi-restraints excluded: chain j residue 325 ASP Chi-restraints excluded: chain j residue 338 VAL Chi-restraints excluded: chain k residue 16 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 29 VAL Chi-restraints excluded: chain k residue 40 TYR Chi-restraints excluded: chain k residue 64 ASN Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain k residue 129 PHE Chi-restraints excluded: chain k residue 226 ARG Chi-restraints excluded: chain k residue 263 ILE Chi-restraints excluded: chain k residue 320 THR Chi-restraints excluded: chain k residue 322 GLU Chi-restraints excluded: chain k residue 325 ASP Chi-restraints excluded: chain k residue 338 VAL Chi-restraints excluded: chain l residue 18 LEU Chi-restraints excluded: chain l residue 40 TYR Chi-restraints excluded: chain l residue 64 ASN Chi-restraints excluded: chain l residue 100 ASP Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 325 ASP Chi-restraints excluded: chain l residue 338 VAL Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 29 VAL Chi-restraints excluded: chain m residue 40 TYR Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 64 ASN Chi-restraints excluded: chain m residue 97 THR Chi-restraints excluded: chain m residue 128 VAL Chi-restraints excluded: chain m residue 130 ASP Chi-restraints excluded: chain m residue 226 ARG Chi-restraints excluded: chain m residue 271 MET Chi-restraints excluded: chain m residue 325 ASP Chi-restraints excluded: chain m residue 338 VAL Chi-restraints excluded: chain n residue 14 MET Chi-restraints excluded: chain n residue 42 VAL Chi-restraints excluded: chain n residue 68 LEU Chi-restraints excluded: chain n residue 73 MET Chi-restraints excluded: chain n residue 112 THR Chi-restraints excluded: chain n residue 125 ASP Chi-restraints excluded: chain o residue 67 THR Chi-restraints excluded: chain o residue 73 MET Chi-restraints excluded: chain o residue 103 GLU Chi-restraints excluded: chain p residue 68 LEU Chi-restraints excluded: chain p residue 73 MET Chi-restraints excluded: chain p residue 123 THR Chi-restraints excluded: chain p residue 125 ASP Chi-restraints excluded: chain p residue 138 LEU Chi-restraints excluded: chain p residue 147 TRP Chi-restraints excluded: chain q residue 14 MET Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 43 THR Chi-restraints excluded: chain q residue 73 MET Chi-restraints excluded: chain q residue 103 GLU Chi-restraints excluded: chain q residue 123 THR Chi-restraints excluded: chain q residue 125 ASP Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 73 MET Chi-restraints excluded: chain r residue 138 LEU Chi-restraints excluded: chain s residue 5 TYR Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 73 MET Chi-restraints excluded: chain s residue 125 ASP Chi-restraints excluded: chain s residue 138 LEU Chi-restraints excluded: chain s residue 147 TRP Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 GLU Chi-restraints excluded: chain 1 residue 34 SER Chi-restraints excluded: chain 1 residue 54 LYS Chi-restraints excluded: chain 1 residue 86 LEU Chi-restraints excluded: chain 1 residue 89 VAL Chi-restraints excluded: chain 1 residue 134 VAL Chi-restraints excluded: chain 1 residue 136 GLU Chi-restraints excluded: chain 1 residue 145 ILE Chi-restraints excluded: chain 1 residue 149 VAL Chi-restraints excluded: chain 2 residue 10 VAL Chi-restraints excluded: chain 2 residue 26 GLU Chi-restraints excluded: chain 2 residue 55 MET Chi-restraints excluded: chain 2 residue 66 LEU Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 2 residue 134 VAL Chi-restraints excluded: chain 2 residue 137 ILE Chi-restraints excluded: chain 3 residue 26 GLU Chi-restraints excluded: chain 3 residue 66 LEU Chi-restraints excluded: chain 3 residue 86 LEU Chi-restraints excluded: chain 3 residue 89 VAL Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain 3 residue 134 VAL Chi-restraints excluded: chain 4 residue 10 VAL Chi-restraints excluded: chain 4 residue 26 GLU Chi-restraints excluded: chain 4 residue 34 SER Chi-restraints excluded: chain 4 residue 64 ILE Chi-restraints excluded: chain 4 residue 65 THR Chi-restraints excluded: chain 4 residue 89 VAL Chi-restraints excluded: chain 4 residue 120 LEU Chi-restraints excluded: chain 4 residue 134 VAL Chi-restraints excluded: chain 4 residue 145 ILE Chi-restraints excluded: chain 4 residue 149 VAL Chi-restraints excluded: chain 5 residue 26 GLU Chi-restraints excluded: chain 5 residue 55 MET Chi-restraints excluded: chain 5 residue 66 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 134 VAL Chi-restraints excluded: chain 5 residue 137 ILE Chi-restraints excluded: chain 5 residue 139 LEU Chi-restraints excluded: chain t residue 42 ASP Chi-restraints excluded: chain t residue 48 THR Chi-restraints excluded: chain t residue 62 LEU Chi-restraints excluded: chain t residue 182 VAL Chi-restraints excluded: chain t residue 199 LEU Chi-restraints excluded: chain t residue 227 LEU Chi-restraints excluded: chain t residue 245 LEU Chi-restraints excluded: chain t residue 284 THR Chi-restraints excluded: chain t residue 308 VAL Chi-restraints excluded: chain t residue 380 LEU Chi-restraints excluded: chain t residue 382 GLN Chi-restraints excluded: chain u residue 31 VAL Chi-restraints excluded: chain u residue 42 ASP Chi-restraints excluded: chain u residue 46 VAL Chi-restraints excluded: chain u residue 52 ASN Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 140 VAL Chi-restraints excluded: chain u residue 245 LEU Chi-restraints excluded: chain u residue 250 GLN Chi-restraints excluded: chain u residue 284 THR Chi-restraints excluded: chain u residue 308 VAL Chi-restraints excluded: chain u residue 380 LEU Chi-restraints excluded: chain u residue 387 MET Chi-restraints excluded: chain v residue 31 VAL Chi-restraints excluded: chain v residue 42 ASP Chi-restraints excluded: chain v residue 46 VAL Chi-restraints excluded: chain v residue 69 VAL Chi-restraints excluded: chain v residue 98 LEU Chi-restraints excluded: chain v residue 170 ILE Chi-restraints excluded: chain v residue 175 ASP Chi-restraints excluded: chain v residue 201 PHE Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain v residue 258 SER Chi-restraints excluded: chain v residue 281 VAL Chi-restraints excluded: chain v residue 284 THR Chi-restraints excluded: chain v residue 308 VAL Chi-restraints excluded: chain v residue 334 ARG Chi-restraints excluded: chain w residue 42 ASP Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 52 ASN Chi-restraints excluded: chain w residue 62 LEU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 245 LEU Chi-restraints excluded: chain w residue 284 THR Chi-restraints excluded: chain w residue 308 VAL Chi-restraints excluded: chain w residue 380 LEU Chi-restraints excluded: chain w residue 409 ASP Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 31 VAL Chi-restraints excluded: chain x residue 42 ASP Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 48 THR Chi-restraints excluded: chain x residue 52 ASN Chi-restraints excluded: chain x residue 69 VAL Chi-restraints excluded: chain x residue 140 VAL Chi-restraints excluded: chain x residue 165 VAL Chi-restraints excluded: chain x residue 245 LEU Chi-restraints excluded: chain x residue 284 THR Chi-restraints excluded: chain x residue 308 VAL Chi-restraints excluded: chain x residue 380 LEU Chi-restraints excluded: chain y residue 31 VAL Chi-restraints excluded: chain y residue 42 ASP Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain y residue 48 THR Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 165 VAL Chi-restraints excluded: chain y residue 170 ILE Chi-restraints excluded: chain y residue 201 PHE Chi-restraints excluded: chain y residue 247 GLU Chi-restraints excluded: chain y residue 250 GLN Chi-restraints excluded: chain y residue 258 SER Chi-restraints excluded: chain y residue 281 VAL Chi-restraints excluded: chain y residue 284 THR Chi-restraints excluded: chain y residue 308 VAL Chi-restraints excluded: chain z residue 26 GLU Chi-restraints excluded: chain z residue 66 LEU Chi-restraints excluded: chain z residue 89 VAL Chi-restraints excluded: chain z residue 134 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1187 optimal weight: 10.0000 chunk 1592 optimal weight: 2.9990 chunk 457 optimal weight: 3.9990 chunk 1378 optimal weight: 4.9990 chunk 220 optimal weight: 5.9990 chunk 415 optimal weight: 10.0000 chunk 1496 optimal weight: 3.9990 chunk 626 optimal weight: 9.9990 chunk 1537 optimal weight: 7.9990 chunk 189 optimal weight: 3.9990 chunk 275 optimal weight: 10.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 333 HIS ** J 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 139 GLN K 333 HIS ** K 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 333 HIS ** L 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 333 HIS ** N 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 333 HIS ** O 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 883 ASN W 5 GLN W 20 GLN W 76 GLN X 5 GLN X 76 GLN ** X 341 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 314 HIS a 76 GLN ** b 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 29 GLN e 29 GLN ** e 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 ASN o 131 ASN p 131 ASN ** t 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.157271 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.126636 restraints weight = 213051.151| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.124827 restraints weight = 233090.655| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.126587 restraints weight = 228016.596| |-----------------------------------------------------------------------------| r_work (final): 0.3360 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7967 moved from start: 0.3869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.294 153174 Z= 0.260 Angle : 0.793 59.200 208572 Z= 0.441 Chirality : 0.046 0.727 23376 Planarity : 0.004 0.133 27126 Dihedral : 5.171 43.553 20607 Min Nonbonded Distance : 1.649 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 3.63 % Allowed : 24.85 % Favored : 71.52 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.60 (0.06), residues: 18816 helix: -0.04 (0.07), residues: 5400 sheet: -1.17 (0.09), residues: 3210 loop : -1.60 (0.06), residues: 10206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP S 881 HIS 0.023 0.001 HIS Z 314 PHE 0.039 0.001 PHE P 238 TYR 0.034 0.001 TYR U 468 ARG 0.018 0.000 ARG U 536 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 78205.49 seconds wall clock time: 1343 minutes 26.01 seconds (80606.01 seconds total)