Starting phenix.real_space_refine on Thu Mar 14 11:10:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.15 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pk6_13466/03_2024/7pk6_13466_updated.pdb" } resolution = 2.15 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= 0.053 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 20 5.49 5 S 720 5.16 5 C 76320 2.51 5 N 20760 2.21 5 O 22760 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 12": "OD1" <-> "OD2" Residue "A GLU 27": "OE1" <-> "OE2" Residue "A ASP 30": "OD1" <-> "OD2" Residue "A GLU 31": "OE1" <-> "OE2" Residue "A ARG 39": "NH1" <-> "NH2" Residue "A ASP 43": "OD1" <-> "OD2" Residue "A ASP 55": "OD1" <-> "OD2" Residue "A ASP 62": "OD1" <-> "OD2" Residue "A ASP 67": "OD1" <-> "OD2" Residue "A GLU 95": "OE1" <-> "OE2" Residue "A GLU 96": "OE1" <-> "OE2" Residue "A ASP 102": "OD1" <-> "OD2" Residue "A ASP 110": "OD1" <-> "OD2" Residue "A GLU 111": "OE1" <-> "OE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A ASP 118": "OD1" <-> "OD2" Residue "A TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 193": "OE1" <-> "OE2" Residue "A ASP 202": "OD1" <-> "OD2" Residue "A ASP 221": "OD1" <-> "OD2" Residue "A ASP 245": "OD1" <-> "OD2" Residue "A GLU 259": "OE1" <-> "OE2" Residue "A ASP 324": "OD1" <-> "OD2" Residue "A ASP 335": "OD1" <-> "OD2" Residue "A ASP 368": "OD1" <-> "OD2" Residue "A GLU 373": "OE1" <-> "OE2" Residue "A GLU 375": "OE1" <-> "OE2" Residue "A TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 453": "OE1" <-> "OE2" Residue "A ASP 471": "OD1" <-> "OD2" Residue "A ASP 472": "OD1" <-> "OD2" Residue "A GLU 482": "OE1" <-> "OE2" Residue "A GLU 501": "OE1" <-> "OE2" Residue "A GLU 506": "OE1" <-> "OE2" Residue "A GLU 515": "OE1" <-> "OE2" Residue "A ASP 516": "OD1" <-> "OD2" Residue "A ASP 523": "OD1" <-> "OD2" Residue "A ASP 545": "OD1" <-> "OD2" Residue "A ASP 551": "OD1" <-> "OD2" Residue "A TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 628": "OE1" <-> "OE2" Residue "A ASP 636": "OD1" <-> "OD2" Residue "A ASP 683": "OD1" <-> "OD2" Residue "A ASP 712": "OD1" <-> "OD2" Residue "A ASP 728": "OD1" <-> "OD2" Residue "A GLU 737": "OE1" <-> "OE2" Residue "B TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 12": "OD1" <-> "OD2" Residue "B GLU 27": "OE1" <-> "OE2" Residue "B ASP 30": "OD1" <-> "OD2" Residue "B GLU 31": "OE1" <-> "OE2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ASP 43": "OD1" <-> "OD2" Residue "B ASP 55": "OD1" <-> "OD2" Residue "B ASP 62": "OD1" <-> "OD2" Residue "B ASP 67": "OD1" <-> "OD2" Residue "B GLU 95": "OE1" <-> "OE2" Residue "B GLU 96": "OE1" <-> "OE2" Residue "B ASP 102": "OD1" <-> "OD2" Residue "B ASP 110": "OD1" <-> "OD2" Residue "B GLU 111": "OE1" <-> "OE2" Residue "B GLU 117": "OE1" <-> "OE2" Residue "B ASP 118": "OD1" <-> "OD2" Residue "B TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 193": "OE1" <-> "OE2" Residue "B ASP 202": "OD1" <-> "OD2" Residue "B ASP 221": "OD1" <-> "OD2" Residue "B ASP 245": "OD1" <-> "OD2" Residue "B GLU 259": "OE1" <-> "OE2" Residue "B ASP 324": "OD1" <-> "OD2" Residue "B ASP 335": "OD1" <-> "OD2" Residue "B ASP 368": "OD1" <-> "OD2" Residue "B GLU 373": "OE1" <-> "OE2" Residue "B GLU 375": "OE1" <-> "OE2" Residue "B TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 453": "OE1" <-> "OE2" Residue "B ASP 471": "OD1" <-> "OD2" Residue "B ASP 472": "OD1" <-> "OD2" Residue "B GLU 482": "OE1" <-> "OE2" Residue "B GLU 501": "OE1" <-> "OE2" Residue "B GLU 506": "OE1" <-> "OE2" Residue "B GLU 515": "OE1" <-> "OE2" Residue "B ASP 516": "OD1" <-> "OD2" Residue "B ASP 523": "OD1" <-> "OD2" Residue "B ASP 545": "OD1" <-> "OD2" Residue "B ASP 551": "OD1" <-> "OD2" Residue "B TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 628": "OE1" <-> "OE2" Residue "B ASP 636": "OD1" <-> "OD2" Residue "B ASP 683": "OD1" <-> "OD2" Residue "B ASP 712": "OD1" <-> "OD2" Residue "B ASP 728": "OD1" <-> "OD2" Residue "B GLU 737": "OE1" <-> "OE2" Residue "K TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 12": "OD1" <-> "OD2" Residue "K GLU 27": "OE1" <-> "OE2" Residue "K ASP 30": "OD1" <-> "OD2" Residue "K GLU 31": "OE1" <-> "OE2" Residue "K ARG 39": "NH1" <-> "NH2" Residue "K ASP 43": "OD1" <-> "OD2" Residue "K ASP 55": "OD1" <-> "OD2" Residue "K ASP 62": "OD1" <-> "OD2" Residue "K ASP 67": "OD1" <-> "OD2" Residue "K GLU 95": "OE1" <-> "OE2" Residue "K GLU 96": "OE1" <-> "OE2" Residue "K ASP 102": "OD1" <-> "OD2" Residue "K ASP 110": "OD1" <-> "OD2" Residue "K GLU 111": "OE1" <-> "OE2" Residue "K GLU 117": "OE1" <-> "OE2" Residue "K ASP 118": "OD1" <-> "OD2" Residue "K TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 193": "OE1" <-> "OE2" Residue "K ASP 202": "OD1" <-> "OD2" Residue "K ASP 221": "OD1" <-> "OD2" Residue "K ASP 245": "OD1" <-> "OD2" Residue "K GLU 259": "OE1" <-> "OE2" Residue "K ASP 324": "OD1" <-> "OD2" Residue "K ASP 335": "OD1" <-> "OD2" Residue "K ASP 368": "OD1" <-> "OD2" Residue "K GLU 373": "OE1" <-> "OE2" Residue "K GLU 375": "OE1" <-> "OE2" Residue "K TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 453": "OE1" <-> "OE2" Residue "K ASP 471": "OD1" <-> "OD2" Residue "K ASP 472": "OD1" <-> "OD2" Residue "K GLU 482": "OE1" <-> "OE2" Residue "K GLU 501": "OE1" <-> "OE2" Residue "K GLU 506": "OE1" <-> "OE2" Residue "K GLU 515": "OE1" <-> "OE2" Residue "K ASP 516": "OD1" <-> "OD2" Residue "K ASP 523": "OD1" <-> "OD2" Residue "K ASP 545": "OD1" <-> "OD2" Residue "K ASP 551": "OD1" <-> "OD2" Residue "K TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 628": "OE1" <-> "OE2" Residue "K ASP 636": "OD1" <-> "OD2" Residue "K ASP 683": "OD1" <-> "OD2" Residue "K ASP 712": "OD1" <-> "OD2" Residue "K ASP 728": "OD1" <-> "OD2" Residue "K GLU 737": "OE1" <-> "OE2" Residue "P TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 12": "OD1" <-> "OD2" Residue "P GLU 27": "OE1" <-> "OE2" Residue "P ASP 30": "OD1" <-> "OD2" Residue "P GLU 31": "OE1" <-> "OE2" Residue "P ARG 39": "NH1" <-> "NH2" Residue "P ASP 43": "OD1" <-> "OD2" Residue "P ASP 55": "OD1" <-> "OD2" Residue "P ASP 62": "OD1" <-> "OD2" Residue "P ASP 67": "OD1" <-> "OD2" Residue "P GLU 95": "OE1" <-> "OE2" Residue "P GLU 96": "OE1" <-> "OE2" Residue "P ASP 102": "OD1" <-> "OD2" Residue "P ASP 110": "OD1" <-> "OD2" Residue "P GLU 111": "OE1" <-> "OE2" Residue "P GLU 117": "OE1" <-> "OE2" Residue "P ASP 118": "OD1" <-> "OD2" Residue "P TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 193": "OE1" <-> "OE2" Residue "P ASP 202": "OD1" <-> "OD2" Residue "P ASP 221": "OD1" <-> "OD2" Residue "P ASP 245": "OD1" <-> "OD2" Residue "P GLU 259": "OE1" <-> "OE2" Residue "P ASP 324": "OD1" <-> "OD2" Residue "P ASP 335": "OD1" <-> "OD2" Residue "P ASP 368": "OD1" <-> "OD2" Residue "P GLU 373": "OE1" <-> "OE2" Residue "P GLU 375": "OE1" <-> "OE2" Residue "P TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 453": "OE1" <-> "OE2" Residue "P ASP 471": "OD1" <-> "OD2" Residue "P ASP 472": "OD1" <-> "OD2" Residue "P GLU 482": "OE1" <-> "OE2" Residue "P GLU 501": "OE1" <-> "OE2" Residue "P GLU 506": "OE1" <-> "OE2" Residue "P GLU 515": "OE1" <-> "OE2" Residue "P ASP 516": "OD1" <-> "OD2" Residue "P ASP 523": "OD1" <-> "OD2" Residue "P ASP 545": "OD1" <-> "OD2" Residue "P ASP 551": "OD1" <-> "OD2" Residue "P TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 628": "OE1" <-> "OE2" Residue "P ASP 636": "OD1" <-> "OD2" Residue "P ASP 683": "OD1" <-> "OD2" Residue "P ASP 712": "OD1" <-> "OD2" Residue "P ASP 728": "OD1" <-> "OD2" Residue "P GLU 737": "OE1" <-> "OE2" Residue "L TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 12": "OD1" <-> "OD2" Residue "L GLU 27": "OE1" <-> "OE2" Residue "L ASP 30": "OD1" <-> "OD2" Residue "L GLU 31": "OE1" <-> "OE2" Residue "L ARG 39": "NH1" <-> "NH2" Residue "L ASP 43": "OD1" <-> "OD2" Residue "L ASP 55": "OD1" <-> "OD2" Residue "L ASP 62": "OD1" <-> "OD2" Residue "L ASP 67": "OD1" <-> "OD2" Residue "L GLU 95": "OE1" <-> "OE2" Residue "L GLU 96": "OE1" <-> "OE2" Residue "L ASP 102": "OD1" <-> "OD2" Residue "L ASP 110": "OD1" <-> "OD2" Residue "L GLU 111": "OE1" <-> "OE2" Residue "L GLU 117": "OE1" <-> "OE2" Residue "L ASP 118": "OD1" <-> "OD2" Residue "L TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 193": "OE1" <-> "OE2" Residue "L ASP 202": "OD1" <-> "OD2" Residue "L ASP 221": "OD1" <-> "OD2" Residue "L ASP 245": "OD1" <-> "OD2" Residue "L GLU 259": "OE1" <-> "OE2" Residue "L ASP 324": "OD1" <-> "OD2" Residue "L ASP 335": "OD1" <-> "OD2" Residue "L ASP 368": "OD1" <-> "OD2" Residue "L GLU 373": "OE1" <-> "OE2" Residue "L GLU 375": "OE1" <-> "OE2" Residue "L TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 453": "OE1" <-> "OE2" Residue "L ASP 471": "OD1" <-> "OD2" Residue "L ASP 472": "OD1" <-> "OD2" Residue "L GLU 482": "OE1" <-> "OE2" Residue "L GLU 501": "OE1" <-> "OE2" Residue "L GLU 506": "OE1" <-> "OE2" Residue "L GLU 515": "OE1" <-> "OE2" Residue "L ASP 516": "OD1" <-> "OD2" Residue "L ASP 523": "OD1" <-> "OD2" Residue "L ASP 545": "OD1" <-> "OD2" Residue "L ASP 551": "OD1" <-> "OD2" Residue "L TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 628": "OE1" <-> "OE2" Residue "L ASP 636": "OD1" <-> "OD2" Residue "L ASP 683": "OD1" <-> "OD2" Residue "L ASP 712": "OD1" <-> "OD2" Residue "L ASP 728": "OD1" <-> "OD2" Residue "L GLU 737": "OE1" <-> "OE2" Residue "Q TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 12": "OD1" <-> "OD2" Residue "Q GLU 27": "OE1" <-> "OE2" Residue "Q ASP 30": "OD1" <-> "OD2" Residue "Q GLU 31": "OE1" <-> "OE2" Residue "Q ARG 39": "NH1" <-> "NH2" Residue "Q ASP 43": "OD1" <-> "OD2" Residue "Q ASP 55": "OD1" <-> "OD2" Residue "Q ASP 62": "OD1" <-> "OD2" Residue "Q ASP 67": "OD1" <-> "OD2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "Q GLU 96": "OE1" <-> "OE2" Residue "Q ASP 102": "OD1" <-> "OD2" Residue "Q ASP 110": "OD1" <-> "OD2" Residue "Q GLU 111": "OE1" <-> "OE2" Residue "Q GLU 117": "OE1" <-> "OE2" Residue "Q ASP 118": "OD1" <-> "OD2" Residue "Q TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 193": "OE1" <-> "OE2" Residue "Q ASP 202": "OD1" <-> "OD2" Residue "Q ASP 221": "OD1" <-> "OD2" Residue "Q ASP 245": "OD1" <-> "OD2" Residue "Q GLU 259": "OE1" <-> "OE2" Residue "Q ASP 324": "OD1" <-> "OD2" Residue "Q ASP 335": "OD1" <-> "OD2" Residue "Q ASP 368": "OD1" <-> "OD2" Residue "Q GLU 373": "OE1" <-> "OE2" Residue "Q GLU 375": "OE1" <-> "OE2" Residue "Q TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 453": "OE1" <-> "OE2" Residue "Q ASP 471": "OD1" <-> "OD2" Residue "Q ASP 472": "OD1" <-> "OD2" Residue "Q GLU 482": "OE1" <-> "OE2" Residue "Q GLU 501": "OE1" <-> "OE2" Residue "Q GLU 506": "OE1" <-> "OE2" Residue "Q GLU 515": "OE1" <-> "OE2" Residue "Q ASP 516": "OD1" <-> "OD2" Residue "Q ASP 523": "OD1" <-> "OD2" Residue "Q ASP 545": "OD1" <-> "OD2" Residue "Q ASP 551": "OD1" <-> "OD2" Residue "Q TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 628": "OE1" <-> "OE2" Residue "Q ASP 636": "OD1" <-> "OD2" Residue "Q ASP 683": "OD1" <-> "OD2" Residue "Q ASP 712": "OD1" <-> "OD2" Residue "Q ASP 728": "OD1" <-> "OD2" Residue "Q GLU 737": "OE1" <-> "OE2" Residue "M TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 12": "OD1" <-> "OD2" Residue "M GLU 27": "OE1" <-> "OE2" Residue "M ASP 30": "OD1" <-> "OD2" Residue "M GLU 31": "OE1" <-> "OE2" Residue "M ARG 39": "NH1" <-> "NH2" Residue "M ASP 43": "OD1" <-> "OD2" Residue "M ASP 55": "OD1" <-> "OD2" Residue "M ASP 62": "OD1" <-> "OD2" Residue "M ASP 67": "OD1" <-> "OD2" Residue "M GLU 95": "OE1" <-> "OE2" Residue "M GLU 96": "OE1" <-> "OE2" Residue "M ASP 102": "OD1" <-> "OD2" Residue "M ASP 110": "OD1" <-> "OD2" Residue "M GLU 111": "OE1" <-> "OE2" Residue "M GLU 117": "OE1" <-> "OE2" Residue "M ASP 118": "OD1" <-> "OD2" Residue "M TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 193": "OE1" <-> "OE2" Residue "M ASP 202": "OD1" <-> "OD2" Residue "M ASP 221": "OD1" <-> "OD2" Residue "M ASP 245": "OD1" <-> "OD2" Residue "M GLU 259": "OE1" <-> "OE2" Residue "M ASP 324": "OD1" <-> "OD2" Residue "M ASP 335": "OD1" <-> "OD2" Residue "M ASP 368": "OD1" <-> "OD2" Residue "M GLU 373": "OE1" <-> "OE2" Residue "M GLU 375": "OE1" <-> "OE2" Residue "M TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 453": "OE1" <-> "OE2" Residue "M ASP 471": "OD1" <-> "OD2" Residue "M ASP 472": "OD1" <-> "OD2" Residue "M GLU 482": "OE1" <-> "OE2" Residue "M GLU 501": "OE1" <-> "OE2" Residue "M GLU 506": "OE1" <-> "OE2" Residue "M GLU 515": "OE1" <-> "OE2" Residue "M ASP 516": "OD1" <-> "OD2" Residue "M ASP 523": "OD1" <-> "OD2" Residue "M ASP 545": "OD1" <-> "OD2" Residue "M ASP 551": "OD1" <-> "OD2" Residue "M TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 628": "OE1" <-> "OE2" Residue "M ASP 636": "OD1" <-> "OD2" Residue "M ASP 683": "OD1" <-> "OD2" Residue "M ASP 712": "OD1" <-> "OD2" Residue "M ASP 728": "OD1" <-> "OD2" Residue "M GLU 737": "OE1" <-> "OE2" Residue "R TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 12": "OD1" <-> "OD2" Residue "R GLU 27": "OE1" <-> "OE2" Residue "R ASP 30": "OD1" <-> "OD2" Residue "R GLU 31": "OE1" <-> "OE2" Residue "R ARG 39": "NH1" <-> "NH2" Residue "R ASP 43": "OD1" <-> "OD2" Residue "R ASP 55": "OD1" <-> "OD2" Residue "R ASP 62": "OD1" <-> "OD2" Residue "R ASP 67": "OD1" <-> "OD2" Residue "R GLU 95": "OE1" <-> "OE2" Residue "R GLU 96": "OE1" <-> "OE2" Residue "R ASP 102": "OD1" <-> "OD2" Residue "R ASP 110": "OD1" <-> "OD2" Residue "R GLU 111": "OE1" <-> "OE2" Residue "R GLU 117": "OE1" <-> "OE2" Residue "R ASP 118": "OD1" <-> "OD2" Residue "R TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 193": "OE1" <-> "OE2" Residue "R ASP 202": "OD1" <-> "OD2" Residue "R ASP 221": "OD1" <-> "OD2" Residue "R ASP 245": "OD1" <-> "OD2" Residue "R GLU 259": "OE1" <-> "OE2" Residue "R ASP 324": "OD1" <-> "OD2" Residue "R ASP 335": "OD1" <-> "OD2" Residue "R ASP 368": "OD1" <-> "OD2" Residue "R GLU 373": "OE1" <-> "OE2" Residue "R GLU 375": "OE1" <-> "OE2" Residue "R TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 453": "OE1" <-> "OE2" Residue "R ASP 471": "OD1" <-> "OD2" Residue "R ASP 472": "OD1" <-> "OD2" Residue "R GLU 482": "OE1" <-> "OE2" Residue "R GLU 501": "OE1" <-> "OE2" Residue "R GLU 506": "OE1" <-> "OE2" Residue "R GLU 515": "OE1" <-> "OE2" Residue "R ASP 516": "OD1" <-> "OD2" Residue "R ASP 523": "OD1" <-> "OD2" Residue "R ASP 545": "OD1" <-> "OD2" Residue "R ASP 551": "OD1" <-> "OD2" Residue "R TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 628": "OE1" <-> "OE2" Residue "R ASP 636": "OD1" <-> "OD2" Residue "R ASP 683": "OD1" <-> "OD2" Residue "R ASP 712": "OD1" <-> "OD2" Residue "R ASP 728": "OD1" <-> "OD2" Residue "R GLU 737": "OE1" <-> "OE2" Residue "N TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 12": "OD1" <-> "OD2" Residue "N GLU 27": "OE1" <-> "OE2" Residue "N ASP 30": "OD1" <-> "OD2" Residue "N GLU 31": "OE1" <-> "OE2" Residue "N ARG 39": "NH1" <-> "NH2" Residue "N ASP 43": "OD1" <-> "OD2" Residue "N ASP 55": "OD1" <-> "OD2" Residue "N ASP 62": "OD1" <-> "OD2" Residue "N ASP 67": "OD1" <-> "OD2" Residue "N GLU 95": "OE1" <-> "OE2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ASP 102": "OD1" <-> "OD2" Residue "N ASP 110": "OD1" <-> "OD2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N GLU 117": "OE1" <-> "OE2" Residue "N ASP 118": "OD1" <-> "OD2" Residue "N TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 193": "OE1" <-> "OE2" Residue "N ASP 202": "OD1" <-> "OD2" Residue "N ASP 221": "OD1" <-> "OD2" Residue "N ASP 245": "OD1" <-> "OD2" Residue "N GLU 259": "OE1" <-> "OE2" Residue "N ASP 324": "OD1" <-> "OD2" Residue "N ASP 335": "OD1" <-> "OD2" Residue "N ASP 368": "OD1" <-> "OD2" Residue "N GLU 373": "OE1" <-> "OE2" Residue "N GLU 375": "OE1" <-> "OE2" Residue "N TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 453": "OE1" <-> "OE2" Residue "N ASP 471": "OD1" <-> "OD2" Residue "N ASP 472": "OD1" <-> "OD2" Residue "N GLU 482": "OE1" <-> "OE2" Residue "N GLU 501": "OE1" <-> "OE2" Residue "N GLU 506": "OE1" <-> "OE2" Residue "N GLU 515": "OE1" <-> "OE2" Residue "N ASP 516": "OD1" <-> "OD2" Residue "N ASP 523": "OD1" <-> "OD2" Residue "N ASP 545": "OD1" <-> "OD2" Residue "N ASP 551": "OD1" <-> "OD2" Residue "N TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 628": "OE1" <-> "OE2" Residue "N ASP 636": "OD1" <-> "OD2" Residue "N ASP 683": "OD1" <-> "OD2" Residue "N ASP 712": "OD1" <-> "OD2" Residue "N ASP 728": "OD1" <-> "OD2" Residue "N GLU 737": "OE1" <-> "OE2" Residue "S TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 12": "OD1" <-> "OD2" Residue "S GLU 27": "OE1" <-> "OE2" Residue "S ASP 30": "OD1" <-> "OD2" Residue "S GLU 31": "OE1" <-> "OE2" Residue "S ARG 39": "NH1" <-> "NH2" Residue "S ASP 43": "OD1" <-> "OD2" Residue "S ASP 55": "OD1" <-> "OD2" Residue "S ASP 62": "OD1" <-> "OD2" Residue "S ASP 67": "OD1" <-> "OD2" Residue "S GLU 95": "OE1" <-> "OE2" Residue "S GLU 96": "OE1" <-> "OE2" Residue "S ASP 102": "OD1" <-> "OD2" Residue "S ASP 110": "OD1" <-> "OD2" Residue "S GLU 111": "OE1" <-> "OE2" Residue "S GLU 117": "OE1" <-> "OE2" Residue "S ASP 118": "OD1" <-> "OD2" Residue "S TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 193": "OE1" <-> "OE2" Residue "S ASP 202": "OD1" <-> "OD2" Residue "S ASP 221": "OD1" <-> "OD2" Residue "S ASP 245": "OD1" <-> "OD2" Residue "S GLU 259": "OE1" <-> "OE2" Residue "S ASP 324": "OD1" <-> "OD2" Residue "S ASP 335": "OD1" <-> "OD2" Residue "S ASP 368": "OD1" <-> "OD2" Residue "S GLU 373": "OE1" <-> "OE2" Residue "S GLU 375": "OE1" <-> "OE2" Residue "S TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 453": "OE1" <-> "OE2" Residue "S ASP 471": "OD1" <-> "OD2" Residue "S ASP 472": "OD1" <-> "OD2" Residue "S GLU 482": "OE1" <-> "OE2" Residue "S GLU 501": "OE1" <-> "OE2" Residue "S GLU 506": "OE1" <-> "OE2" Residue "S GLU 515": "OE1" <-> "OE2" Residue "S ASP 516": "OD1" <-> "OD2" Residue "S ASP 523": "OD1" <-> "OD2" Residue "S ASP 545": "OD1" <-> "OD2" Residue "S ASP 551": "OD1" <-> "OD2" Residue "S TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 628": "OE1" <-> "OE2" Residue "S ASP 636": "OD1" <-> "OD2" Residue "S ASP 683": "OD1" <-> "OD2" Residue "S ASP 712": "OD1" <-> "OD2" Residue "S ASP 728": "OD1" <-> "OD2" Residue "S GLU 737": "OE1" <-> "OE2" Residue "O TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 12": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O ASP 30": "OD1" <-> "OD2" Residue "O GLU 31": "OE1" <-> "OE2" Residue "O ARG 39": "NH1" <-> "NH2" Residue "O ASP 43": "OD1" <-> "OD2" Residue "O ASP 55": "OD1" <-> "OD2" Residue "O ASP 62": "OD1" <-> "OD2" Residue "O ASP 67": "OD1" <-> "OD2" Residue "O GLU 95": "OE1" <-> "OE2" Residue "O GLU 96": "OE1" <-> "OE2" Residue "O ASP 102": "OD1" <-> "OD2" Residue "O ASP 110": "OD1" <-> "OD2" Residue "O GLU 111": "OE1" <-> "OE2" Residue "O GLU 117": "OE1" <-> "OE2" Residue "O ASP 118": "OD1" <-> "OD2" Residue "O TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 193": "OE1" <-> "OE2" Residue "O ASP 202": "OD1" <-> "OD2" Residue "O ASP 221": "OD1" <-> "OD2" Residue "O ASP 245": "OD1" <-> "OD2" Residue "O GLU 259": "OE1" <-> "OE2" Residue "O ASP 324": "OD1" <-> "OD2" Residue "O ASP 335": "OD1" <-> "OD2" Residue "O ASP 368": "OD1" <-> "OD2" Residue "O GLU 373": "OE1" <-> "OE2" Residue "O GLU 375": "OE1" <-> "OE2" Residue "O TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 453": "OE1" <-> "OE2" Residue "O ASP 471": "OD1" <-> "OD2" Residue "O ASP 472": "OD1" <-> "OD2" Residue "O GLU 482": "OE1" <-> "OE2" Residue "O GLU 501": "OE1" <-> "OE2" Residue "O GLU 506": "OE1" <-> "OE2" Residue "O GLU 515": "OE1" <-> "OE2" Residue "O ASP 516": "OD1" <-> "OD2" Residue "O ASP 523": "OD1" <-> "OD2" Residue "O ASP 545": "OD1" <-> "OD2" Residue "O ASP 551": "OD1" <-> "OD2" Residue "O TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 628": "OE1" <-> "OE2" Residue "O ASP 636": "OD1" <-> "OD2" Residue "O ASP 683": "OD1" <-> "OD2" Residue "O ASP 712": "OD1" <-> "OD2" Residue "O ASP 728": "OD1" <-> "OD2" Residue "O GLU 737": "OE1" <-> "OE2" Residue "T TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 12": "OD1" <-> "OD2" Residue "T GLU 27": "OE1" <-> "OE2" Residue "T ASP 30": "OD1" <-> "OD2" Residue "T GLU 31": "OE1" <-> "OE2" Residue "T ARG 39": "NH1" <-> "NH2" Residue "T ASP 43": "OD1" <-> "OD2" Residue "T ASP 55": "OD1" <-> "OD2" Residue "T ASP 62": "OD1" <-> "OD2" Residue "T ASP 67": "OD1" <-> "OD2" Residue "T GLU 95": "OE1" <-> "OE2" Residue "T GLU 96": "OE1" <-> "OE2" Residue "T ASP 102": "OD1" <-> "OD2" Residue "T ASP 110": "OD1" <-> "OD2" Residue "T GLU 111": "OE1" <-> "OE2" Residue "T GLU 117": "OE1" <-> "OE2" Residue "T ASP 118": "OD1" <-> "OD2" Residue "T TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 193": "OE1" <-> "OE2" Residue "T ASP 202": "OD1" <-> "OD2" Residue "T ASP 221": "OD1" <-> "OD2" Residue "T ASP 245": "OD1" <-> "OD2" Residue "T GLU 259": "OE1" <-> "OE2" Residue "T ASP 324": "OD1" <-> "OD2" Residue "T ASP 335": "OD1" <-> "OD2" Residue "T ASP 368": "OD1" <-> "OD2" Residue "T GLU 373": "OE1" <-> "OE2" Residue "T GLU 375": "OE1" <-> "OE2" Residue "T TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 453": "OE1" <-> "OE2" Residue "T ASP 471": "OD1" <-> "OD2" Residue "T ASP 472": "OD1" <-> "OD2" Residue "T GLU 482": "OE1" <-> "OE2" Residue "T GLU 501": "OE1" <-> "OE2" Residue "T GLU 506": "OE1" <-> "OE2" Residue "T GLU 515": "OE1" <-> "OE2" Residue "T ASP 516": "OD1" <-> "OD2" Residue "T ASP 523": "OD1" <-> "OD2" Residue "T ASP 545": "OD1" <-> "OD2" Residue "T ASP 551": "OD1" <-> "OD2" Residue "T TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 628": "OE1" <-> "OE2" Residue "T ASP 636": "OD1" <-> "OD2" Residue "T ASP 683": "OD1" <-> "OD2" Residue "T ASP 712": "OD1" <-> "OD2" Residue "T ASP 728": "OD1" <-> "OD2" Residue "T GLU 737": "OE1" <-> "OE2" Residue "C TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 12": "OD1" <-> "OD2" Residue "C GLU 27": "OE1" <-> "OE2" Residue "C ASP 30": "OD1" <-> "OD2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C ARG 39": "NH1" <-> "NH2" Residue "C ASP 43": "OD1" <-> "OD2" Residue "C ASP 55": "OD1" <-> "OD2" Residue "C ASP 62": "OD1" <-> "OD2" Residue "C ASP 67": "OD1" <-> "OD2" Residue "C GLU 95": "OE1" <-> "OE2" Residue "C GLU 96": "OE1" <-> "OE2" Residue "C ASP 102": "OD1" <-> "OD2" Residue "C ASP 110": "OD1" <-> "OD2" Residue "C GLU 111": "OE1" <-> "OE2" Residue "C GLU 117": "OE1" <-> "OE2" Residue "C ASP 118": "OD1" <-> "OD2" Residue "C TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 193": "OE1" <-> "OE2" Residue "C ASP 202": "OD1" <-> "OD2" Residue "C ASP 221": "OD1" <-> "OD2" Residue "C ASP 245": "OD1" <-> "OD2" Residue "C GLU 259": "OE1" <-> "OE2" Residue "C ASP 324": "OD1" <-> "OD2" Residue "C ASP 335": "OD1" <-> "OD2" Residue "C ASP 368": "OD1" <-> "OD2" Residue "C GLU 373": "OE1" <-> "OE2" Residue "C GLU 375": "OE1" <-> "OE2" Residue "C TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 453": "OE1" <-> "OE2" Residue "C ASP 471": "OD1" <-> "OD2" Residue "C ASP 472": "OD1" <-> "OD2" Residue "C GLU 482": "OE1" <-> "OE2" Residue "C GLU 501": "OE1" <-> "OE2" Residue "C GLU 506": "OE1" <-> "OE2" Residue "C GLU 515": "OE1" <-> "OE2" Residue "C ASP 516": "OD1" <-> "OD2" Residue "C ASP 523": "OD1" <-> "OD2" Residue "C ASP 545": "OD1" <-> "OD2" Residue "C ASP 551": "OD1" <-> "OD2" Residue "C TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 628": "OE1" <-> "OE2" Residue "C ASP 636": "OD1" <-> "OD2" Residue "C ASP 683": "OD1" <-> "OD2" Residue "C ASP 712": "OD1" <-> "OD2" Residue "C ASP 728": "OD1" <-> "OD2" Residue "C GLU 737": "OE1" <-> "OE2" Residue "G TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 12": "OD1" <-> "OD2" Residue "G GLU 27": "OE1" <-> "OE2" Residue "G ASP 30": "OD1" <-> "OD2" Residue "G GLU 31": "OE1" <-> "OE2" Residue "G ARG 39": "NH1" <-> "NH2" Residue "G ASP 43": "OD1" <-> "OD2" Residue "G ASP 55": "OD1" <-> "OD2" Residue "G ASP 62": "OD1" <-> "OD2" Residue "G ASP 67": "OD1" <-> "OD2" Residue "G GLU 95": "OE1" <-> "OE2" Residue "G GLU 96": "OE1" <-> "OE2" Residue "G ASP 102": "OD1" <-> "OD2" Residue "G ASP 110": "OD1" <-> "OD2" Residue "G GLU 111": "OE1" <-> "OE2" Residue "G GLU 117": "OE1" <-> "OE2" Residue "G ASP 118": "OD1" <-> "OD2" Residue "G TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 193": "OE1" <-> "OE2" Residue "G ASP 202": "OD1" <-> "OD2" Residue "G ASP 221": "OD1" <-> "OD2" Residue "G ASP 245": "OD1" <-> "OD2" Residue "G GLU 259": "OE1" <-> "OE2" Residue "G ASP 324": "OD1" <-> "OD2" Residue "G ASP 335": "OD1" <-> "OD2" Residue "G ASP 368": "OD1" <-> "OD2" Residue "G GLU 373": "OE1" <-> "OE2" Residue "G GLU 375": "OE1" <-> "OE2" Residue "G TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 453": "OE1" <-> "OE2" Residue "G ASP 471": "OD1" <-> "OD2" Residue "G ASP 472": "OD1" <-> "OD2" Residue "G GLU 482": "OE1" <-> "OE2" Residue "G GLU 501": "OE1" <-> "OE2" Residue "G GLU 506": "OE1" <-> "OE2" Residue "G GLU 515": "OE1" <-> "OE2" Residue "G ASP 516": "OD1" <-> "OD2" Residue "G ASP 523": "OD1" <-> "OD2" Residue "G ASP 545": "OD1" <-> "OD2" Residue "G ASP 551": "OD1" <-> "OD2" Residue "G TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 628": "OE1" <-> "OE2" Residue "G ASP 636": "OD1" <-> "OD2" Residue "G ASP 683": "OD1" <-> "OD2" Residue "G ASP 712": "OD1" <-> "OD2" Residue "G ASP 728": "OD1" <-> "OD2" Residue "G GLU 737": "OE1" <-> "OE2" Residue "D TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 12": "OD1" <-> "OD2" Residue "D GLU 27": "OE1" <-> "OE2" Residue "D ASP 30": "OD1" <-> "OD2" Residue "D GLU 31": "OE1" <-> "OE2" Residue "D ARG 39": "NH1" <-> "NH2" Residue "D ASP 43": "OD1" <-> "OD2" Residue "D ASP 55": "OD1" <-> "OD2" Residue "D ASP 62": "OD1" <-> "OD2" Residue "D ASP 67": "OD1" <-> "OD2" Residue "D GLU 95": "OE1" <-> "OE2" Residue "D GLU 96": "OE1" <-> "OE2" Residue "D ASP 102": "OD1" <-> "OD2" Residue "D ASP 110": "OD1" <-> "OD2" Residue "D GLU 111": "OE1" <-> "OE2" Residue "D GLU 117": "OE1" <-> "OE2" Residue "D ASP 118": "OD1" <-> "OD2" Residue "D TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "D ASP 202": "OD1" <-> "OD2" Residue "D ASP 221": "OD1" <-> "OD2" Residue "D ASP 245": "OD1" <-> "OD2" Residue "D GLU 259": "OE1" <-> "OE2" Residue "D ASP 324": "OD1" <-> "OD2" Residue "D ASP 335": "OD1" <-> "OD2" Residue "D ASP 368": "OD1" <-> "OD2" Residue "D GLU 373": "OE1" <-> "OE2" Residue "D GLU 375": "OE1" <-> "OE2" Residue "D TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 453": "OE1" <-> "OE2" Residue "D ASP 471": "OD1" <-> "OD2" Residue "D ASP 472": "OD1" <-> "OD2" Residue "D GLU 482": "OE1" <-> "OE2" Residue "D GLU 501": "OE1" <-> "OE2" Residue "D GLU 506": "OE1" <-> "OE2" Residue "D GLU 515": "OE1" <-> "OE2" Residue "D ASP 516": "OD1" <-> "OD2" Residue "D ASP 523": "OD1" <-> "OD2" Residue "D ASP 545": "OD1" <-> "OD2" Residue "D ASP 551": "OD1" <-> "OD2" Residue "D TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 628": "OE1" <-> "OE2" Residue "D ASP 636": "OD1" <-> "OD2" Residue "D ASP 683": "OD1" <-> "OD2" Residue "D ASP 712": "OD1" <-> "OD2" Residue "D ASP 728": "OD1" <-> "OD2" Residue "D GLU 737": "OE1" <-> "OE2" Residue "H TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 12": "OD1" <-> "OD2" Residue "H GLU 27": "OE1" <-> "OE2" Residue "H ASP 30": "OD1" <-> "OD2" Residue "H GLU 31": "OE1" <-> "OE2" Residue "H ARG 39": "NH1" <-> "NH2" Residue "H ASP 43": "OD1" <-> "OD2" Residue "H ASP 55": "OD1" <-> "OD2" Residue "H ASP 62": "OD1" <-> "OD2" Residue "H ASP 67": "OD1" <-> "OD2" Residue "H GLU 95": "OE1" <-> "OE2" Residue "H GLU 96": "OE1" <-> "OE2" Residue "H ASP 102": "OD1" <-> "OD2" Residue "H ASP 110": "OD1" <-> "OD2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "H GLU 117": "OE1" <-> "OE2" Residue "H ASP 118": "OD1" <-> "OD2" Residue "H TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 193": "OE1" <-> "OE2" Residue "H ASP 202": "OD1" <-> "OD2" Residue "H ASP 221": "OD1" <-> "OD2" Residue "H ASP 245": "OD1" <-> "OD2" Residue "H GLU 259": "OE1" <-> "OE2" Residue "H ASP 324": "OD1" <-> "OD2" Residue "H ASP 335": "OD1" <-> "OD2" Residue "H ASP 368": "OD1" <-> "OD2" Residue "H GLU 373": "OE1" <-> "OE2" Residue "H GLU 375": "OE1" <-> "OE2" Residue "H TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 453": "OE1" <-> "OE2" Residue "H ASP 471": "OD1" <-> "OD2" Residue "H ASP 472": "OD1" <-> "OD2" Residue "H GLU 482": "OE1" <-> "OE2" Residue "H GLU 501": "OE1" <-> "OE2" Residue "H GLU 506": "OE1" <-> "OE2" Residue "H GLU 515": "OE1" <-> "OE2" Residue "H ASP 516": "OD1" <-> "OD2" Residue "H ASP 523": "OD1" <-> "OD2" Residue "H ASP 545": "OD1" <-> "OD2" Residue "H ASP 551": "OD1" <-> "OD2" Residue "H TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 628": "OE1" <-> "OE2" Residue "H ASP 636": "OD1" <-> "OD2" Residue "H ASP 683": "OD1" <-> "OD2" Residue "H ASP 712": "OD1" <-> "OD2" Residue "H ASP 728": "OD1" <-> "OD2" Residue "H GLU 737": "OE1" <-> "OE2" Residue "E TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 12": "OD1" <-> "OD2" Residue "E GLU 27": "OE1" <-> "OE2" Residue "E ASP 30": "OD1" <-> "OD2" Residue "E GLU 31": "OE1" <-> "OE2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ASP 43": "OD1" <-> "OD2" Residue "E ASP 55": "OD1" <-> "OD2" Residue "E ASP 62": "OD1" <-> "OD2" Residue "E ASP 67": "OD1" <-> "OD2" Residue "E GLU 95": "OE1" <-> "OE2" Residue "E GLU 96": "OE1" <-> "OE2" Residue "E ASP 102": "OD1" <-> "OD2" Residue "E ASP 110": "OD1" <-> "OD2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "E GLU 117": "OE1" <-> "OE2" Residue "E ASP 118": "OD1" <-> "OD2" Residue "E TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 193": "OE1" <-> "OE2" Residue "E ASP 202": "OD1" <-> "OD2" Residue "E ASP 221": "OD1" <-> "OD2" Residue "E ASP 245": "OD1" <-> "OD2" Residue "E GLU 259": "OE1" <-> "OE2" Residue "E ASP 324": "OD1" <-> "OD2" Residue "E ASP 335": "OD1" <-> "OD2" Residue "E ASP 368": "OD1" <-> "OD2" Residue "E GLU 373": "OE1" <-> "OE2" Residue "E GLU 375": "OE1" <-> "OE2" Residue "E TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 453": "OE1" <-> "OE2" Residue "E ASP 471": "OD1" <-> "OD2" Residue "E ASP 472": "OD1" <-> "OD2" Residue "E GLU 482": "OE1" <-> "OE2" Residue "E GLU 501": "OE1" <-> "OE2" Residue "E GLU 506": "OE1" <-> "OE2" Residue "E GLU 515": "OE1" <-> "OE2" Residue "E ASP 516": "OD1" <-> "OD2" Residue "E ASP 523": "OD1" <-> "OD2" Residue "E ASP 545": "OD1" <-> "OD2" Residue "E ASP 551": "OD1" <-> "OD2" Residue "E TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 628": "OE1" <-> "OE2" Residue "E ASP 636": "OD1" <-> "OD2" Residue "E ASP 683": "OD1" <-> "OD2" Residue "E ASP 712": "OD1" <-> "OD2" Residue "E ASP 728": "OD1" <-> "OD2" Residue "E GLU 737": "OE1" <-> "OE2" Residue "I TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 12": "OD1" <-> "OD2" Residue "I GLU 27": "OE1" <-> "OE2" Residue "I ASP 30": "OD1" <-> "OD2" Residue "I GLU 31": "OE1" <-> "OE2" Residue "I ARG 39": "NH1" <-> "NH2" Residue "I ASP 43": "OD1" <-> "OD2" Residue "I ASP 55": "OD1" <-> "OD2" Residue "I ASP 62": "OD1" <-> "OD2" Residue "I ASP 67": "OD1" <-> "OD2" Residue "I GLU 95": "OE1" <-> "OE2" Residue "I GLU 96": "OE1" <-> "OE2" Residue "I ASP 102": "OD1" <-> "OD2" Residue "I ASP 110": "OD1" <-> "OD2" Residue "I GLU 111": "OE1" <-> "OE2" Residue "I GLU 117": "OE1" <-> "OE2" Residue "I ASP 118": "OD1" <-> "OD2" Residue "I TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "I ASP 202": "OD1" <-> "OD2" Residue "I ASP 221": "OD1" <-> "OD2" Residue "I ASP 245": "OD1" <-> "OD2" Residue "I GLU 259": "OE1" <-> "OE2" Residue "I ASP 324": "OD1" <-> "OD2" Residue "I ASP 335": "OD1" <-> "OD2" Residue "I ASP 368": "OD1" <-> "OD2" Residue "I GLU 373": "OE1" <-> "OE2" Residue "I GLU 375": "OE1" <-> "OE2" Residue "I TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 453": "OE1" <-> "OE2" Residue "I ASP 471": "OD1" <-> "OD2" Residue "I ASP 472": "OD1" <-> "OD2" Residue "I GLU 482": "OE1" <-> "OE2" Residue "I GLU 501": "OE1" <-> "OE2" Residue "I GLU 506": "OE1" <-> "OE2" Residue "I GLU 515": "OE1" <-> "OE2" Residue "I ASP 516": "OD1" <-> "OD2" Residue "I ASP 523": "OD1" <-> "OD2" Residue "I ASP 545": "OD1" <-> "OD2" Residue "I ASP 551": "OD1" <-> "OD2" Residue "I TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 628": "OE1" <-> "OE2" Residue "I ASP 636": "OD1" <-> "OD2" Residue "I ASP 683": "OD1" <-> "OD2" Residue "I ASP 712": "OD1" <-> "OD2" Residue "I ASP 728": "OD1" <-> "OD2" Residue "I GLU 737": "OE1" <-> "OE2" Residue "F TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 12": "OD1" <-> "OD2" Residue "F GLU 27": "OE1" <-> "OE2" Residue "F ASP 30": "OD1" <-> "OD2" Residue "F GLU 31": "OE1" <-> "OE2" Residue "F ARG 39": "NH1" <-> "NH2" Residue "F ASP 43": "OD1" <-> "OD2" Residue "F ASP 55": "OD1" <-> "OD2" Residue "F ASP 62": "OD1" <-> "OD2" Residue "F ASP 67": "OD1" <-> "OD2" Residue "F GLU 95": "OE1" <-> "OE2" Residue "F GLU 96": "OE1" <-> "OE2" Residue "F ASP 102": "OD1" <-> "OD2" Residue "F ASP 110": "OD1" <-> "OD2" Residue "F GLU 111": "OE1" <-> "OE2" Residue "F GLU 117": "OE1" <-> "OE2" Residue "F ASP 118": "OD1" <-> "OD2" Residue "F TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 193": "OE1" <-> "OE2" Residue "F ASP 202": "OD1" <-> "OD2" Residue "F ASP 221": "OD1" <-> "OD2" Residue "F ASP 245": "OD1" <-> "OD2" Residue "F GLU 259": "OE1" <-> "OE2" Residue "F ASP 324": "OD1" <-> "OD2" Residue "F ASP 335": "OD1" <-> "OD2" Residue "F ASP 368": "OD1" <-> "OD2" Residue "F GLU 373": "OE1" <-> "OE2" Residue "F GLU 375": "OE1" <-> "OE2" Residue "F TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 453": "OE1" <-> "OE2" Residue "F ASP 471": "OD1" <-> "OD2" Residue "F ASP 472": "OD1" <-> "OD2" Residue "F GLU 482": "OE1" <-> "OE2" Residue "F GLU 501": "OE1" <-> "OE2" Residue "F GLU 506": "OE1" <-> "OE2" Residue "F GLU 515": "OE1" <-> "OE2" Residue "F ASP 516": "OD1" <-> "OD2" Residue "F ASP 523": "OD1" <-> "OD2" Residue "F ASP 545": "OD1" <-> "OD2" Residue "F ASP 551": "OD1" <-> "OD2" Residue "F TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 628": "OE1" <-> "OE2" Residue "F ASP 636": "OD1" <-> "OD2" Residue "F ASP 683": "OD1" <-> "OD2" Residue "F ASP 712": "OD1" <-> "OD2" Residue "F ASP 728": "OD1" <-> "OD2" Residue "F GLU 737": "OE1" <-> "OE2" Residue "J TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 12": "OD1" <-> "OD2" Residue "J GLU 27": "OE1" <-> "OE2" Residue "J ASP 30": "OD1" <-> "OD2" Residue "J GLU 31": "OE1" <-> "OE2" Residue "J ARG 39": "NH1" <-> "NH2" Residue "J ASP 43": "OD1" <-> "OD2" Residue "J ASP 55": "OD1" <-> "OD2" Residue "J ASP 62": "OD1" <-> "OD2" Residue "J ASP 67": "OD1" <-> "OD2" Residue "J GLU 95": "OE1" <-> "OE2" Residue "J GLU 96": "OE1" <-> "OE2" Residue "J ASP 102": "OD1" <-> "OD2" Residue "J ASP 110": "OD1" <-> "OD2" Residue "J GLU 111": "OE1" <-> "OE2" Residue "J GLU 117": "OE1" <-> "OE2" Residue "J ASP 118": "OD1" <-> "OD2" Residue "J TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 193": "OE1" <-> "OE2" Residue "J ASP 202": "OD1" <-> "OD2" Residue "J ASP 221": "OD1" <-> "OD2" Residue "J ASP 245": "OD1" <-> "OD2" Residue "J GLU 259": "OE1" <-> "OE2" Residue "J ASP 324": "OD1" <-> "OD2" Residue "J ASP 335": "OD1" <-> "OD2" Residue "J ASP 368": "OD1" <-> "OD2" Residue "J GLU 373": "OE1" <-> "OE2" Residue "J GLU 375": "OE1" <-> "OE2" Residue "J TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 453": "OE1" <-> "OE2" Residue "J ASP 471": "OD1" <-> "OD2" Residue "J ASP 472": "OD1" <-> "OD2" Residue "J GLU 482": "OE1" <-> "OE2" Residue "J GLU 501": "OE1" <-> "OE2" Residue "J GLU 506": "OE1" <-> "OE2" Residue "J GLU 515": "OE1" <-> "OE2" Residue "J ASP 516": "OD1" <-> "OD2" Residue "J ASP 523": "OD1" <-> "OD2" Residue "J ASP 545": "OD1" <-> "OD2" Residue "J ASP 551": "OD1" <-> "OD2" Residue "J TYR 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 628": "OE1" <-> "OE2" Residue "J ASP 636": "OD1" <-> "OD2" Residue "J ASP 683": "OD1" <-> "OD2" Residue "J ASP 712": "OD1" <-> "OD2" Residue "J ASP 728": "OD1" <-> "OD2" Residue "J GLU 737": "OE1" <-> "OE2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 120580 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 6029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6029 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 717} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'LLP:plan-2': 1} Unresolved non-hydrogen planarities: 1 Time building chain proxies: 45.40, per 1000 atoms: 0.38 Number of scatterers: 120580 At special positions: 0 Unit cell: (199.55, 200.2, 211.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 720 16.00 P 20 15.00 O 22760 8.00 N 20760 7.00 C 76320 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: 36.19 Conformation dependent library (CDL) restraints added in 15.8 seconds 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28280 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 640 helices and 120 sheets defined 52.7% alpha, 13.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 26.61 Creating SS restraints... Processing helix chain 'A' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE A 17 " --> pdb=" O LYS A 13 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN A 51 " --> pdb=" O TYR A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG A 82 " --> pdb=" O GLN A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 101 Processing helix chain 'A' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN A 108 " --> pdb=" O ASN A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN A 137 " --> pdb=" O ARG A 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU A 138 " --> pdb=" O TYR A 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU A 139 " --> pdb=" O ARG A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP A 151 " --> pdb=" O ILE A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR A 169 " --> pdb=" O GLY A 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS A 170 " --> pdb=" O VAL A 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 165 through 170' Processing helix chain 'A' and resid 171 through 182 Processing helix chain 'A' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP A 189 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE A 190 " --> pdb=" O PHE A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 219 Processing helix chain 'A' and resid 229 through 242 Processing helix chain 'A' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU A 259 " --> pdb=" O HIS A 255 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET A 290 " --> pdb=" O TYR A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 302 Processing helix chain 'A' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY A 339 " --> pdb=" O ASP A 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER A 340 " --> pdb=" O LEU A 336 " (cutoff:3.500A) Processing helix chain 'A' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN A 357 " --> pdb=" O TYR A 353 " (cutoff:3.500A) Proline residue: A 358 - end of helix No H-bonds generated for 'chain 'A' and resid 353 through 358' Processing helix chain 'A' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN A 413 " --> pdb=" O ASN A 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA A 414 " --> pdb=" O ARG A 410 " (cutoff:3.500A) Processing helix chain 'A' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS A 428 " --> pdb=" O LEU A 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY A 440 " --> pdb=" O ASP A 436 " (cutoff:3.500A) Processing helix chain 'A' and resid 441 through 472 Processing helix chain 'A' and resid 499 through 506 Processing helix chain 'A' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET A 512 " --> pdb=" O SER A 508 " (cutoff:3.500A) Processing helix chain 'A' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL A 559 " --> pdb=" O PRO A 555 " (cutoff:3.500A) Processing helix chain 'A' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR A 593 " --> pdb=" O GLY A 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU A 594 " --> pdb=" O LYS A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 610 through 615 Processing helix chain 'A' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER A 621 " --> pdb=" O GLU A 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA A 622 " --> pdb=" O VAL A 618 " (cutoff:3.500A) Proline residue: A 623 - end of helix Processing helix chain 'A' and resid 630 through 646 Processing helix chain 'A' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN A 657 " --> pdb=" O GLN A 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU A 658 " --> pdb=" O ALA A 654 " (cutoff:3.500A) Processing helix chain 'A' and resid 664 through 675 Processing helix chain 'A' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET A 686 " --> pdb=" O VAL A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 715 through 732 Proline residue: A 732 - end of helix Processing helix chain 'A' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS A 306 " --> pdb=" O PRO A 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY A 307 " --> pdb=" O LEU A 304 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE B 17 " --> pdb=" O LYS B 13 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN B 51 " --> pdb=" O TYR B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG B 82 " --> pdb=" O GLN B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 101 Processing helix chain 'B' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN B 108 " --> pdb=" O ASN B 104 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN B 137 " --> pdb=" O ARG B 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU B 138 " --> pdb=" O TYR B 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU B 139 " --> pdb=" O ARG B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP B 151 " --> pdb=" O ILE B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR B 169 " --> pdb=" O GLY B 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS B 170 " --> pdb=" O VAL B 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 165 through 170' Processing helix chain 'B' and resid 171 through 182 Processing helix chain 'B' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP B 189 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE B 190 " --> pdb=" O PHE B 186 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 219 Processing helix chain 'B' and resid 229 through 242 Processing helix chain 'B' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU B 259 " --> pdb=" O HIS B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET B 290 " --> pdb=" O TYR B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 302 Processing helix chain 'B' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY B 339 " --> pdb=" O ASP B 335 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N SER B 340 " --> pdb=" O LEU B 336 " (cutoff:3.500A) Processing helix chain 'B' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN B 357 " --> pdb=" O TYR B 353 " (cutoff:3.500A) Proline residue: B 358 - end of helix No H-bonds generated for 'chain 'B' and resid 353 through 358' Processing helix chain 'B' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN B 413 " --> pdb=" O ASN B 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA B 414 " --> pdb=" O ARG B 410 " (cutoff:3.500A) Processing helix chain 'B' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS B 428 " --> pdb=" O LEU B 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY B 440 " --> pdb=" O ASP B 436 " (cutoff:3.500A) Processing helix chain 'B' and resid 441 through 472 Processing helix chain 'B' and resid 499 through 506 Processing helix chain 'B' and resid 507 through 512 removed outlier: 6.076A pdb=" N MET B 512 " --> pdb=" O SER B 508 " (cutoff:3.500A) Processing helix chain 'B' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL B 559 " --> pdb=" O PRO B 555 " (cutoff:3.500A) Processing helix chain 'B' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR B 593 " --> pdb=" O GLY B 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU B 594 " --> pdb=" O LYS B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 610 through 615 Processing helix chain 'B' and resid 616 through 623 removed outlier: 3.603A pdb=" N SER B 621 " --> pdb=" O GLU B 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA B 622 " --> pdb=" O VAL B 618 " (cutoff:3.500A) Proline residue: B 623 - end of helix Processing helix chain 'B' and resid 630 through 646 Processing helix chain 'B' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN B 657 " --> pdb=" O GLN B 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU B 658 " --> pdb=" O ALA B 654 " (cutoff:3.500A) Processing helix chain 'B' and resid 664 through 675 Processing helix chain 'B' and resid 681 through 686 removed outlier: 5.129A pdb=" N MET B 686 " --> pdb=" O VAL B 682 " (cutoff:3.500A) Processing helix chain 'B' and resid 715 through 732 Proline residue: B 732 - end of helix Processing helix chain 'B' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS B 306 " --> pdb=" O PRO B 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY B 307 " --> pdb=" O LEU B 304 " (cutoff:3.500A) Processing helix chain 'K' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE K 17 " --> pdb=" O LYS K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN K 51 " --> pdb=" O TYR K 47 " (cutoff:3.500A) Processing helix chain 'K' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG K 82 " --> pdb=" O GLN K 78 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 101 Processing helix chain 'K' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN K 108 " --> pdb=" O ASN K 104 " (cutoff:3.500A) Processing helix chain 'K' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN K 137 " --> pdb=" O ARG K 133 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU K 138 " --> pdb=" O TYR K 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU K 139 " --> pdb=" O ARG K 135 " (cutoff:3.500A) Processing helix chain 'K' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP K 151 " --> pdb=" O ILE K 147 " (cutoff:3.500A) Processing helix chain 'K' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR K 169 " --> pdb=" O GLY K 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS K 170 " --> pdb=" O VAL K 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 165 through 170' Processing helix chain 'K' and resid 171 through 182 Processing helix chain 'K' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP K 189 " --> pdb=" O LEU K 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE K 190 " --> pdb=" O PHE K 186 " (cutoff:3.500A) Processing helix chain 'K' and resid 205 through 219 Processing helix chain 'K' and resid 229 through 242 Processing helix chain 'K' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU K 259 " --> pdb=" O HIS K 255 " (cutoff:3.500A) Processing helix chain 'K' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET K 290 " --> pdb=" O TYR K 286 " (cutoff:3.500A) Processing helix chain 'K' and resid 292 through 302 Processing helix chain 'K' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY K 339 " --> pdb=" O ASP K 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER K 340 " --> pdb=" O LEU K 336 " (cutoff:3.500A) Processing helix chain 'K' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN K 357 " --> pdb=" O TYR K 353 " (cutoff:3.500A) Proline residue: K 358 - end of helix No H-bonds generated for 'chain 'K' and resid 353 through 358' Processing helix chain 'K' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN K 413 " --> pdb=" O ASN K 409 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA K 414 " --> pdb=" O ARG K 410 " (cutoff:3.500A) Processing helix chain 'K' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS K 428 " --> pdb=" O LEU K 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY K 440 " --> pdb=" O ASP K 436 " (cutoff:3.500A) Processing helix chain 'K' and resid 441 through 472 Processing helix chain 'K' and resid 499 through 506 Processing helix chain 'K' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET K 512 " --> pdb=" O SER K 508 " (cutoff:3.500A) Processing helix chain 'K' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL K 559 " --> pdb=" O PRO K 555 " (cutoff:3.500A) Processing helix chain 'K' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR K 593 " --> pdb=" O GLY K 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU K 594 " --> pdb=" O LYS K 590 " (cutoff:3.500A) Processing helix chain 'K' and resid 610 through 615 Processing helix chain 'K' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER K 621 " --> pdb=" O GLU K 617 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA K 622 " --> pdb=" O VAL K 618 " (cutoff:3.500A) Proline residue: K 623 - end of helix Processing helix chain 'K' and resid 630 through 646 Processing helix chain 'K' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN K 657 " --> pdb=" O GLN K 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU K 658 " --> pdb=" O ALA K 654 " (cutoff:3.500A) Processing helix chain 'K' and resid 664 through 675 Processing helix chain 'K' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET K 686 " --> pdb=" O VAL K 682 " (cutoff:3.500A) Processing helix chain 'K' and resid 715 through 732 Proline residue: K 732 - end of helix Processing helix chain 'K' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS K 306 " --> pdb=" O PRO K 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY K 307 " --> pdb=" O LEU K 304 " (cutoff:3.500A) Processing helix chain 'P' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE P 17 " --> pdb=" O LYS P 13 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN P 51 " --> pdb=" O TYR P 47 " (cutoff:3.500A) Processing helix chain 'P' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG P 82 " --> pdb=" O GLN P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 93 through 101 Processing helix chain 'P' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN P 108 " --> pdb=" O ASN P 104 " (cutoff:3.500A) Processing helix chain 'P' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN P 137 " --> pdb=" O ARG P 133 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU P 138 " --> pdb=" O TYR P 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU P 139 " --> pdb=" O ARG P 135 " (cutoff:3.500A) Processing helix chain 'P' and resid 140 through 151 removed outlier: 4.041A pdb=" N ASP P 151 " --> pdb=" O ILE P 147 " (cutoff:3.500A) Processing helix chain 'P' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR P 169 " --> pdb=" O GLY P 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS P 170 " --> pdb=" O VAL P 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 165 through 170' Processing helix chain 'P' and resid 171 through 182 Processing helix chain 'P' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP P 189 " --> pdb=" O LEU P 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE P 190 " --> pdb=" O PHE P 186 " (cutoff:3.500A) Processing helix chain 'P' and resid 205 through 219 Processing helix chain 'P' and resid 229 through 242 Processing helix chain 'P' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU P 259 " --> pdb=" O HIS P 255 " (cutoff:3.500A) Processing helix chain 'P' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET P 290 " --> pdb=" O TYR P 286 " (cutoff:3.500A) Processing helix chain 'P' and resid 292 through 302 Processing helix chain 'P' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY P 339 " --> pdb=" O ASP P 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER P 340 " --> pdb=" O LEU P 336 " (cutoff:3.500A) Processing helix chain 'P' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN P 357 " --> pdb=" O TYR P 353 " (cutoff:3.500A) Proline residue: P 358 - end of helix No H-bonds generated for 'chain 'P' and resid 353 through 358' Processing helix chain 'P' and resid 407 through 419 removed outlier: 3.878A pdb=" N GLN P 413 " --> pdb=" O ASN P 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA P 414 " --> pdb=" O ARG P 410 " (cutoff:3.500A) Processing helix chain 'P' and resid 424 through 440 removed outlier: 3.741A pdb=" N CYS P 428 " --> pdb=" O LEU P 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY P 440 " --> pdb=" O ASP P 436 " (cutoff:3.500A) Processing helix chain 'P' and resid 441 through 472 Processing helix chain 'P' and resid 499 through 506 Processing helix chain 'P' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET P 512 " --> pdb=" O SER P 508 " (cutoff:3.500A) Processing helix chain 'P' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL P 559 " --> pdb=" O PRO P 555 " (cutoff:3.500A) Processing helix chain 'P' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR P 593 " --> pdb=" O GLY P 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU P 594 " --> pdb=" O LYS P 590 " (cutoff:3.500A) Processing helix chain 'P' and resid 610 through 615 Processing helix chain 'P' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER P 621 " --> pdb=" O GLU P 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA P 622 " --> pdb=" O VAL P 618 " (cutoff:3.500A) Proline residue: P 623 - end of helix Processing helix chain 'P' and resid 630 through 646 Processing helix chain 'P' and resid 647 through 658 removed outlier: 3.619A pdb=" N GLN P 657 " --> pdb=" O GLN P 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU P 658 " --> pdb=" O ALA P 654 " (cutoff:3.500A) Processing helix chain 'P' and resid 664 through 675 Processing helix chain 'P' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET P 686 " --> pdb=" O VAL P 682 " (cutoff:3.500A) Processing helix chain 'P' and resid 715 through 732 Proline residue: P 732 - end of helix Processing helix chain 'P' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS P 306 " --> pdb=" O PRO P 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY P 307 " --> pdb=" O LEU P 304 " (cutoff:3.500A) Processing helix chain 'L' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE L 17 " --> pdb=" O LYS L 13 " (cutoff:3.500A) Processing helix chain 'L' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN L 51 " --> pdb=" O TYR L 47 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG L 82 " --> pdb=" O GLN L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 101 Processing helix chain 'L' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN L 108 " --> pdb=" O ASN L 104 " (cutoff:3.500A) Processing helix chain 'L' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN L 137 " --> pdb=" O ARG L 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU L 138 " --> pdb=" O TYR L 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU L 139 " --> pdb=" O ARG L 135 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP L 151 " --> pdb=" O ILE L 147 " (cutoff:3.500A) Processing helix chain 'L' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR L 169 " --> pdb=" O GLY L 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS L 170 " --> pdb=" O VAL L 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 165 through 170' Processing helix chain 'L' and resid 171 through 182 Processing helix chain 'L' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP L 189 " --> pdb=" O LEU L 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE L 190 " --> pdb=" O PHE L 186 " (cutoff:3.500A) Processing helix chain 'L' and resid 205 through 219 Processing helix chain 'L' and resid 229 through 242 Processing helix chain 'L' and resid 255 through 266 removed outlier: 3.687A pdb=" N GLU L 259 " --> pdb=" O HIS L 255 " (cutoff:3.500A) Processing helix chain 'L' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET L 290 " --> pdb=" O TYR L 286 " (cutoff:3.500A) Processing helix chain 'L' and resid 292 through 302 Processing helix chain 'L' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY L 339 " --> pdb=" O ASP L 335 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N SER L 340 " --> pdb=" O LEU L 336 " (cutoff:3.500A) Processing helix chain 'L' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN L 357 " --> pdb=" O TYR L 353 " (cutoff:3.500A) Proline residue: L 358 - end of helix No H-bonds generated for 'chain 'L' and resid 353 through 358' Processing helix chain 'L' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN L 413 " --> pdb=" O ASN L 409 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA L 414 " --> pdb=" O ARG L 410 " (cutoff:3.500A) Processing helix chain 'L' and resid 424 through 440 removed outlier: 3.741A pdb=" N CYS L 428 " --> pdb=" O LEU L 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY L 440 " --> pdb=" O ASP L 436 " (cutoff:3.500A) Processing helix chain 'L' and resid 441 through 472 Processing helix chain 'L' and resid 499 through 506 Processing helix chain 'L' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET L 512 " --> pdb=" O SER L 508 " (cutoff:3.500A) Processing helix chain 'L' and resid 555 through 567 removed outlier: 3.757A pdb=" N VAL L 559 " --> pdb=" O PRO L 555 " (cutoff:3.500A) Processing helix chain 'L' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR L 593 " --> pdb=" O GLY L 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU L 594 " --> pdb=" O LYS L 590 " (cutoff:3.500A) Processing helix chain 'L' and resid 610 through 615 Processing helix chain 'L' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER L 621 " --> pdb=" O GLU L 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA L 622 " --> pdb=" O VAL L 618 " (cutoff:3.500A) Proline residue: L 623 - end of helix Processing helix chain 'L' and resid 630 through 646 Processing helix chain 'L' and resid 647 through 658 removed outlier: 3.621A pdb=" N GLN L 657 " --> pdb=" O GLN L 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU L 658 " --> pdb=" O ALA L 654 " (cutoff:3.500A) Processing helix chain 'L' and resid 664 through 675 Processing helix chain 'L' and resid 681 through 686 removed outlier: 5.131A pdb=" N MET L 686 " --> pdb=" O VAL L 682 " (cutoff:3.500A) Processing helix chain 'L' and resid 715 through 732 Proline residue: L 732 - end of helix Processing helix chain 'L' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS L 306 " --> pdb=" O PRO L 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY L 307 " --> pdb=" O LEU L 304 " (cutoff:3.500A) Processing helix chain 'Q' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE Q 17 " --> pdb=" O LYS Q 13 " (cutoff:3.500A) Processing helix chain 'Q' and resid 40 through 51 removed outlier: 5.250A pdb=" N ASN Q 51 " --> pdb=" O TYR Q 47 " (cutoff:3.500A) Processing helix chain 'Q' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG Q 82 " --> pdb=" O GLN Q 78 " (cutoff:3.500A) Processing helix chain 'Q' and resid 93 through 101 Processing helix chain 'Q' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN Q 108 " --> pdb=" O ASN Q 104 " (cutoff:3.500A) Processing helix chain 'Q' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN Q 137 " --> pdb=" O ARG Q 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU Q 139 " --> pdb=" O ARG Q 135 " (cutoff:3.500A) Processing helix chain 'Q' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP Q 151 " --> pdb=" O ILE Q 147 " (cutoff:3.500A) Processing helix chain 'Q' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR Q 169 " --> pdb=" O GLY Q 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS Q 170 " --> pdb=" O VAL Q 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 165 through 170' Processing helix chain 'Q' and resid 171 through 182 Processing helix chain 'Q' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP Q 189 " --> pdb=" O LEU Q 185 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ILE Q 190 " --> pdb=" O PHE Q 186 " (cutoff:3.500A) Processing helix chain 'Q' and resid 205 through 219 Processing helix chain 'Q' and resid 229 through 242 Processing helix chain 'Q' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU Q 259 " --> pdb=" O HIS Q 255 " (cutoff:3.500A) Processing helix chain 'Q' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET Q 290 " --> pdb=" O TYR Q 286 " (cutoff:3.500A) Processing helix chain 'Q' and resid 292 through 302 Processing helix chain 'Q' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY Q 339 " --> pdb=" O ASP Q 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER Q 340 " --> pdb=" O LEU Q 336 " (cutoff:3.500A) Processing helix chain 'Q' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN Q 357 " --> pdb=" O TYR Q 353 " (cutoff:3.500A) Proline residue: Q 358 - end of helix No H-bonds generated for 'chain 'Q' and resid 353 through 358' Processing helix chain 'Q' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN Q 413 " --> pdb=" O ASN Q 409 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA Q 414 " --> pdb=" O ARG Q 410 " (cutoff:3.500A) Processing helix chain 'Q' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS Q 428 " --> pdb=" O LEU Q 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY Q 440 " --> pdb=" O ASP Q 436 " (cutoff:3.500A) Processing helix chain 'Q' and resid 441 through 472 Processing helix chain 'Q' and resid 499 through 506 Processing helix chain 'Q' and resid 507 through 512 removed outlier: 6.078A pdb=" N MET Q 512 " --> pdb=" O SER Q 508 " (cutoff:3.500A) Processing helix chain 'Q' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL Q 559 " --> pdb=" O PRO Q 555 " (cutoff:3.500A) Processing helix chain 'Q' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR Q 593 " --> pdb=" O GLY Q 589 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU Q 594 " --> pdb=" O LYS Q 590 " (cutoff:3.500A) Processing helix chain 'Q' and resid 610 through 615 Processing helix chain 'Q' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER Q 621 " --> pdb=" O GLU Q 617 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA Q 622 " --> pdb=" O VAL Q 618 " (cutoff:3.500A) Proline residue: Q 623 - end of helix Processing helix chain 'Q' and resid 630 through 646 Processing helix chain 'Q' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN Q 657 " --> pdb=" O GLN Q 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU Q 658 " --> pdb=" O ALA Q 654 " (cutoff:3.500A) Processing helix chain 'Q' and resid 664 through 675 Processing helix chain 'Q' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET Q 686 " --> pdb=" O VAL Q 682 " (cutoff:3.500A) Processing helix chain 'Q' and resid 715 through 732 Proline residue: Q 732 - end of helix Processing helix chain 'Q' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS Q 306 " --> pdb=" O PRO Q 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY Q 307 " --> pdb=" O LEU Q 304 " (cutoff:3.500A) Processing helix chain 'M' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE M 17 " --> pdb=" O LYS M 13 " (cutoff:3.500A) Processing helix chain 'M' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN M 51 " --> pdb=" O TYR M 47 " (cutoff:3.500A) Processing helix chain 'M' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG M 82 " --> pdb=" O GLN M 78 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 101 Processing helix chain 'M' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN M 108 " --> pdb=" O ASN M 104 " (cutoff:3.500A) Processing helix chain 'M' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN M 137 " --> pdb=" O ARG M 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU M 138 " --> pdb=" O TYR M 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU M 139 " --> pdb=" O ARG M 135 " (cutoff:3.500A) Processing helix chain 'M' and resid 140 through 151 removed outlier: 4.041A pdb=" N ASP M 151 " --> pdb=" O ILE M 147 " (cutoff:3.500A) Processing helix chain 'M' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR M 169 " --> pdb=" O GLY M 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS M 170 " --> pdb=" O VAL M 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 165 through 170' Processing helix chain 'M' and resid 171 through 182 Processing helix chain 'M' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP M 189 " --> pdb=" O LEU M 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE M 190 " --> pdb=" O PHE M 186 " (cutoff:3.500A) Processing helix chain 'M' and resid 205 through 219 Processing helix chain 'M' and resid 229 through 242 Processing helix chain 'M' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU M 259 " --> pdb=" O HIS M 255 " (cutoff:3.500A) Processing helix chain 'M' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET M 290 " --> pdb=" O TYR M 286 " (cutoff:3.500A) Processing helix chain 'M' and resid 292 through 302 Processing helix chain 'M' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY M 339 " --> pdb=" O ASP M 335 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N SER M 340 " --> pdb=" O LEU M 336 " (cutoff:3.500A) Processing helix chain 'M' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN M 357 " --> pdb=" O TYR M 353 " (cutoff:3.500A) Proline residue: M 358 - end of helix No H-bonds generated for 'chain 'M' and resid 353 through 358' Processing helix chain 'M' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN M 413 " --> pdb=" O ASN M 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA M 414 " --> pdb=" O ARG M 410 " (cutoff:3.500A) Processing helix chain 'M' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS M 428 " --> pdb=" O LEU M 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY M 440 " --> pdb=" O ASP M 436 " (cutoff:3.500A) Processing helix chain 'M' and resid 441 through 472 Processing helix chain 'M' and resid 499 through 506 Processing helix chain 'M' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET M 512 " --> pdb=" O SER M 508 " (cutoff:3.500A) Processing helix chain 'M' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL M 559 " --> pdb=" O PRO M 555 " (cutoff:3.500A) Processing helix chain 'M' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR M 593 " --> pdb=" O GLY M 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU M 594 " --> pdb=" O LYS M 590 " (cutoff:3.500A) Processing helix chain 'M' and resid 610 through 615 Processing helix chain 'M' and resid 616 through 623 removed outlier: 3.601A pdb=" N SER M 621 " --> pdb=" O GLU M 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA M 622 " --> pdb=" O VAL M 618 " (cutoff:3.500A) Proline residue: M 623 - end of helix Processing helix chain 'M' and resid 630 through 646 Processing helix chain 'M' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN M 657 " --> pdb=" O GLN M 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU M 658 " --> pdb=" O ALA M 654 " (cutoff:3.500A) Processing helix chain 'M' and resid 664 through 675 Processing helix chain 'M' and resid 681 through 686 removed outlier: 5.129A pdb=" N MET M 686 " --> pdb=" O VAL M 682 " (cutoff:3.500A) Processing helix chain 'M' and resid 715 through 732 Proline residue: M 732 - end of helix Processing helix chain 'M' and resid 303 through 308 removed outlier: 4.364A pdb=" N LYS M 306 " --> pdb=" O PRO M 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY M 307 " --> pdb=" O LEU M 304 " (cutoff:3.500A) Processing helix chain 'R' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE R 17 " --> pdb=" O LYS R 13 " (cutoff:3.500A) Processing helix chain 'R' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN R 51 " --> pdb=" O TYR R 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG R 82 " --> pdb=" O GLN R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 93 through 101 Processing helix chain 'R' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN R 108 " --> pdb=" O ASN R 104 " (cutoff:3.500A) Processing helix chain 'R' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN R 137 " --> pdb=" O ARG R 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU R 139 " --> pdb=" O ARG R 135 " (cutoff:3.500A) Processing helix chain 'R' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP R 151 " --> pdb=" O ILE R 147 " (cutoff:3.500A) Processing helix chain 'R' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR R 169 " --> pdb=" O GLY R 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS R 170 " --> pdb=" O VAL R 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 165 through 170' Processing helix chain 'R' and resid 171 through 182 Processing helix chain 'R' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP R 189 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE R 190 " --> pdb=" O PHE R 186 " (cutoff:3.500A) Processing helix chain 'R' and resid 205 through 219 Processing helix chain 'R' and resid 229 through 242 Processing helix chain 'R' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU R 259 " --> pdb=" O HIS R 255 " (cutoff:3.500A) Processing helix chain 'R' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET R 290 " --> pdb=" O TYR R 286 " (cutoff:3.500A) Processing helix chain 'R' and resid 292 through 302 Processing helix chain 'R' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY R 339 " --> pdb=" O ASP R 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER R 340 " --> pdb=" O LEU R 336 " (cutoff:3.500A) Processing helix chain 'R' and resid 353 through 358 removed outlier: 3.978A pdb=" N ASN R 357 " --> pdb=" O TYR R 353 " (cutoff:3.500A) Proline residue: R 358 - end of helix No H-bonds generated for 'chain 'R' and resid 353 through 358' Processing helix chain 'R' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN R 413 " --> pdb=" O ASN R 409 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA R 414 " --> pdb=" O ARG R 410 " (cutoff:3.500A) Processing helix chain 'R' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS R 428 " --> pdb=" O LEU R 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY R 440 " --> pdb=" O ASP R 436 " (cutoff:3.500A) Processing helix chain 'R' and resid 441 through 472 Processing helix chain 'R' and resid 499 through 506 Processing helix chain 'R' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET R 512 " --> pdb=" O SER R 508 " (cutoff:3.500A) Processing helix chain 'R' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL R 559 " --> pdb=" O PRO R 555 " (cutoff:3.500A) Processing helix chain 'R' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR R 593 " --> pdb=" O GLY R 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU R 594 " --> pdb=" O LYS R 590 " (cutoff:3.500A) Processing helix chain 'R' and resid 610 through 615 Processing helix chain 'R' and resid 616 through 623 removed outlier: 3.603A pdb=" N SER R 621 " --> pdb=" O GLU R 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA R 622 " --> pdb=" O VAL R 618 " (cutoff:3.500A) Proline residue: R 623 - end of helix Processing helix chain 'R' and resid 630 through 646 Processing helix chain 'R' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN R 657 " --> pdb=" O GLN R 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU R 658 " --> pdb=" O ALA R 654 " (cutoff:3.500A) Processing helix chain 'R' and resid 664 through 675 Processing helix chain 'R' and resid 681 through 686 removed outlier: 5.131A pdb=" N MET R 686 " --> pdb=" O VAL R 682 " (cutoff:3.500A) Processing helix chain 'R' and resid 715 through 732 Proline residue: R 732 - end of helix Processing helix chain 'R' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS R 306 " --> pdb=" O PRO R 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY R 307 " --> pdb=" O LEU R 304 " (cutoff:3.500A) Processing helix chain 'N' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE N 17 " --> pdb=" O LYS N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 40 through 51 removed outlier: 5.252A pdb=" N ASN N 51 " --> pdb=" O TYR N 47 " (cutoff:3.500A) Processing helix chain 'N' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG N 82 " --> pdb=" O GLN N 78 " (cutoff:3.500A) Processing helix chain 'N' and resid 93 through 101 Processing helix chain 'N' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN N 108 " --> pdb=" O ASN N 104 " (cutoff:3.500A) Processing helix chain 'N' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN N 137 " --> pdb=" O ARG N 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU N 139 " --> pdb=" O ARG N 135 " (cutoff:3.500A) Processing helix chain 'N' and resid 140 through 151 removed outlier: 4.043A pdb=" N ASP N 151 " --> pdb=" O ILE N 147 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR N 169 " --> pdb=" O GLY N 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS N 170 " --> pdb=" O VAL N 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 165 through 170' Processing helix chain 'N' and resid 171 through 182 Processing helix chain 'N' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP N 189 " --> pdb=" O LEU N 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE N 190 " --> pdb=" O PHE N 186 " (cutoff:3.500A) Processing helix chain 'N' and resid 205 through 219 Processing helix chain 'N' and resid 229 through 242 Processing helix chain 'N' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU N 259 " --> pdb=" O HIS N 255 " (cutoff:3.500A) Processing helix chain 'N' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET N 290 " --> pdb=" O TYR N 286 " (cutoff:3.500A) Processing helix chain 'N' and resid 292 through 302 Processing helix chain 'N' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY N 339 " --> pdb=" O ASP N 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER N 340 " --> pdb=" O LEU N 336 " (cutoff:3.500A) Processing helix chain 'N' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN N 357 " --> pdb=" O TYR N 353 " (cutoff:3.500A) Proline residue: N 358 - end of helix No H-bonds generated for 'chain 'N' and resid 353 through 358' Processing helix chain 'N' and resid 407 through 419 removed outlier: 3.878A pdb=" N GLN N 413 " --> pdb=" O ASN N 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA N 414 " --> pdb=" O ARG N 410 " (cutoff:3.500A) Processing helix chain 'N' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS N 428 " --> pdb=" O LEU N 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY N 440 " --> pdb=" O ASP N 436 " (cutoff:3.500A) Processing helix chain 'N' and resid 441 through 472 Processing helix chain 'N' and resid 499 through 506 Processing helix chain 'N' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET N 512 " --> pdb=" O SER N 508 " (cutoff:3.500A) Processing helix chain 'N' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL N 559 " --> pdb=" O PRO N 555 " (cutoff:3.500A) Processing helix chain 'N' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR N 593 " --> pdb=" O GLY N 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU N 594 " --> pdb=" O LYS N 590 " (cutoff:3.500A) Processing helix chain 'N' and resid 610 through 615 Processing helix chain 'N' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER N 621 " --> pdb=" O GLU N 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA N 622 " --> pdb=" O VAL N 618 " (cutoff:3.500A) Proline residue: N 623 - end of helix Processing helix chain 'N' and resid 630 through 646 Processing helix chain 'N' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN N 657 " --> pdb=" O GLN N 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU N 658 " --> pdb=" O ALA N 654 " (cutoff:3.500A) Processing helix chain 'N' and resid 664 through 675 Processing helix chain 'N' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET N 686 " --> pdb=" O VAL N 682 " (cutoff:3.500A) Processing helix chain 'N' and resid 715 through 732 Proline residue: N 732 - end of helix Processing helix chain 'N' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS N 306 " --> pdb=" O PRO N 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY N 307 " --> pdb=" O LEU N 304 " (cutoff:3.500A) Processing helix chain 'S' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE S 17 " --> pdb=" O LYS S 13 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN S 51 " --> pdb=" O TYR S 47 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG S 82 " --> pdb=" O GLN S 78 " (cutoff:3.500A) Processing helix chain 'S' and resid 93 through 101 Processing helix chain 'S' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN S 108 " --> pdb=" O ASN S 104 " (cutoff:3.500A) Processing helix chain 'S' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN S 137 " --> pdb=" O ARG S 133 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU S 138 " --> pdb=" O TYR S 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU S 139 " --> pdb=" O ARG S 135 " (cutoff:3.500A) Processing helix chain 'S' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP S 151 " --> pdb=" O ILE S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR S 169 " --> pdb=" O GLY S 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS S 170 " --> pdb=" O VAL S 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 165 through 170' Processing helix chain 'S' and resid 171 through 182 Processing helix chain 'S' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP S 189 " --> pdb=" O LEU S 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE S 190 " --> pdb=" O PHE S 186 " (cutoff:3.500A) Processing helix chain 'S' and resid 205 through 219 Processing helix chain 'S' and resid 229 through 242 Processing helix chain 'S' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU S 259 " --> pdb=" O HIS S 255 " (cutoff:3.500A) Processing helix chain 'S' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET S 290 " --> pdb=" O TYR S 286 " (cutoff:3.500A) Processing helix chain 'S' and resid 292 through 302 Processing helix chain 'S' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY S 339 " --> pdb=" O ASP S 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER S 340 " --> pdb=" O LEU S 336 " (cutoff:3.500A) Processing helix chain 'S' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN S 357 " --> pdb=" O TYR S 353 " (cutoff:3.500A) Proline residue: S 358 - end of helix No H-bonds generated for 'chain 'S' and resid 353 through 358' Processing helix chain 'S' and resid 407 through 419 removed outlier: 3.876A pdb=" N GLN S 413 " --> pdb=" O ASN S 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA S 414 " --> pdb=" O ARG S 410 " (cutoff:3.500A) Processing helix chain 'S' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS S 428 " --> pdb=" O LEU S 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY S 440 " --> pdb=" O ASP S 436 " (cutoff:3.500A) Processing helix chain 'S' and resid 441 through 472 Processing helix chain 'S' and resid 499 through 506 Processing helix chain 'S' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET S 512 " --> pdb=" O SER S 508 " (cutoff:3.500A) Processing helix chain 'S' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL S 559 " --> pdb=" O PRO S 555 " (cutoff:3.500A) Processing helix chain 'S' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR S 593 " --> pdb=" O GLY S 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU S 594 " --> pdb=" O LYS S 590 " (cutoff:3.500A) Processing helix chain 'S' and resid 610 through 615 Processing helix chain 'S' and resid 616 through 623 removed outlier: 3.603A pdb=" N SER S 621 " --> pdb=" O GLU S 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA S 622 " --> pdb=" O VAL S 618 " (cutoff:3.500A) Proline residue: S 623 - end of helix Processing helix chain 'S' and resid 630 through 646 Processing helix chain 'S' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN S 657 " --> pdb=" O GLN S 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU S 658 " --> pdb=" O ALA S 654 " (cutoff:3.500A) Processing helix chain 'S' and resid 664 through 675 Processing helix chain 'S' and resid 681 through 686 removed outlier: 5.129A pdb=" N MET S 686 " --> pdb=" O VAL S 682 " (cutoff:3.500A) Processing helix chain 'S' and resid 715 through 732 Proline residue: S 732 - end of helix Processing helix chain 'S' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS S 306 " --> pdb=" O PRO S 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY S 307 " --> pdb=" O LEU S 304 " (cutoff:3.500A) Processing helix chain 'O' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE O 17 " --> pdb=" O LYS O 13 " (cutoff:3.500A) Processing helix chain 'O' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN O 51 " --> pdb=" O TYR O 47 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG O 82 " --> pdb=" O GLN O 78 " (cutoff:3.500A) Processing helix chain 'O' and resid 93 through 101 Processing helix chain 'O' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN O 108 " --> pdb=" O ASN O 104 " (cutoff:3.500A) Processing helix chain 'O' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN O 137 " --> pdb=" O ARG O 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU O 138 " --> pdb=" O TYR O 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU O 139 " --> pdb=" O ARG O 135 " (cutoff:3.500A) Processing helix chain 'O' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP O 151 " --> pdb=" O ILE O 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR O 169 " --> pdb=" O GLY O 165 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N LYS O 170 " --> pdb=" O VAL O 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 165 through 170' Processing helix chain 'O' and resid 171 through 182 Processing helix chain 'O' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP O 189 " --> pdb=" O LEU O 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE O 190 " --> pdb=" O PHE O 186 " (cutoff:3.500A) Processing helix chain 'O' and resid 205 through 219 Processing helix chain 'O' and resid 229 through 242 Processing helix chain 'O' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU O 259 " --> pdb=" O HIS O 255 " (cutoff:3.500A) Processing helix chain 'O' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET O 290 " --> pdb=" O TYR O 286 " (cutoff:3.500A) Processing helix chain 'O' and resid 292 through 302 Processing helix chain 'O' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY O 339 " --> pdb=" O ASP O 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER O 340 " --> pdb=" O LEU O 336 " (cutoff:3.500A) Processing helix chain 'O' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN O 357 " --> pdb=" O TYR O 353 " (cutoff:3.500A) Proline residue: O 358 - end of helix No H-bonds generated for 'chain 'O' and resid 353 through 358' Processing helix chain 'O' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN O 413 " --> pdb=" O ASN O 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA O 414 " --> pdb=" O ARG O 410 " (cutoff:3.500A) Processing helix chain 'O' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS O 428 " --> pdb=" O LEU O 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY O 440 " --> pdb=" O ASP O 436 " (cutoff:3.500A) Processing helix chain 'O' and resid 441 through 472 Processing helix chain 'O' and resid 499 through 506 Processing helix chain 'O' and resid 507 through 512 removed outlier: 6.076A pdb=" N MET O 512 " --> pdb=" O SER O 508 " (cutoff:3.500A) Processing helix chain 'O' and resid 555 through 567 removed outlier: 3.757A pdb=" N VAL O 559 " --> pdb=" O PRO O 555 " (cutoff:3.500A) Processing helix chain 'O' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR O 593 " --> pdb=" O GLY O 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU O 594 " --> pdb=" O LYS O 590 " (cutoff:3.500A) Processing helix chain 'O' and resid 610 through 615 Processing helix chain 'O' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER O 621 " --> pdb=" O GLU O 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA O 622 " --> pdb=" O VAL O 618 " (cutoff:3.500A) Proline residue: O 623 - end of helix Processing helix chain 'O' and resid 630 through 646 Processing helix chain 'O' and resid 647 through 658 removed outlier: 3.621A pdb=" N GLN O 657 " --> pdb=" O GLN O 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU O 658 " --> pdb=" O ALA O 654 " (cutoff:3.500A) Processing helix chain 'O' and resid 664 through 675 Processing helix chain 'O' and resid 681 through 686 removed outlier: 5.131A pdb=" N MET O 686 " --> pdb=" O VAL O 682 " (cutoff:3.500A) Processing helix chain 'O' and resid 715 through 732 Proline residue: O 732 - end of helix Processing helix chain 'O' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS O 306 " --> pdb=" O PRO O 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY O 307 " --> pdb=" O LEU O 304 " (cutoff:3.500A) Processing helix chain 'T' and resid 13 through 32 removed outlier: 4.473A pdb=" N ILE T 17 " --> pdb=" O LYS T 13 " (cutoff:3.500A) Processing helix chain 'T' and resid 40 through 51 removed outlier: 5.252A pdb=" N ASN T 51 " --> pdb=" O TYR T 47 " (cutoff:3.500A) Processing helix chain 'T' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG T 82 " --> pdb=" O GLN T 78 " (cutoff:3.500A) Processing helix chain 'T' and resid 93 through 101 Processing helix chain 'T' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN T 108 " --> pdb=" O ASN T 104 " (cutoff:3.500A) Processing helix chain 'T' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN T 137 " --> pdb=" O ARG T 133 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU T 138 " --> pdb=" O TYR T 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU T 139 " --> pdb=" O ARG T 135 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 151 removed outlier: 4.041A pdb=" N ASP T 151 " --> pdb=" O ILE T 147 " (cutoff:3.500A) Processing helix chain 'T' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR T 169 " --> pdb=" O GLY T 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS T 170 " --> pdb=" O VAL T 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 165 through 170' Processing helix chain 'T' and resid 171 through 182 Processing helix chain 'T' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP T 189 " --> pdb=" O LEU T 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE T 190 " --> pdb=" O PHE T 186 " (cutoff:3.500A) Processing helix chain 'T' and resid 205 through 219 Processing helix chain 'T' and resid 229 through 242 Processing helix chain 'T' and resid 255 through 266 removed outlier: 3.687A pdb=" N GLU T 259 " --> pdb=" O HIS T 255 " (cutoff:3.500A) Processing helix chain 'T' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET T 290 " --> pdb=" O TYR T 286 " (cutoff:3.500A) Processing helix chain 'T' and resid 292 through 302 Processing helix chain 'T' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY T 339 " --> pdb=" O ASP T 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER T 340 " --> pdb=" O LEU T 336 " (cutoff:3.500A) Processing helix chain 'T' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN T 357 " --> pdb=" O TYR T 353 " (cutoff:3.500A) Proline residue: T 358 - end of helix No H-bonds generated for 'chain 'T' and resid 353 through 358' Processing helix chain 'T' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN T 413 " --> pdb=" O ASN T 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA T 414 " --> pdb=" O ARG T 410 " (cutoff:3.500A) Processing helix chain 'T' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS T 428 " --> pdb=" O LEU T 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY T 440 " --> pdb=" O ASP T 436 " (cutoff:3.500A) Processing helix chain 'T' and resid 441 through 472 Processing helix chain 'T' and resid 499 through 506 Processing helix chain 'T' and resid 507 through 512 removed outlier: 6.076A pdb=" N MET T 512 " --> pdb=" O SER T 508 " (cutoff:3.500A) Processing helix chain 'T' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL T 559 " --> pdb=" O PRO T 555 " (cutoff:3.500A) Processing helix chain 'T' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR T 593 " --> pdb=" O GLY T 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU T 594 " --> pdb=" O LYS T 590 " (cutoff:3.500A) Processing helix chain 'T' and resid 610 through 615 Processing helix chain 'T' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER T 621 " --> pdb=" O GLU T 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA T 622 " --> pdb=" O VAL T 618 " (cutoff:3.500A) Proline residue: T 623 - end of helix Processing helix chain 'T' and resid 630 through 646 Processing helix chain 'T' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN T 657 " --> pdb=" O GLN T 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU T 658 " --> pdb=" O ALA T 654 " (cutoff:3.500A) Processing helix chain 'T' and resid 664 through 675 Processing helix chain 'T' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET T 686 " --> pdb=" O VAL T 682 " (cutoff:3.500A) Processing helix chain 'T' and resid 715 through 732 Proline residue: T 732 - end of helix Processing helix chain 'T' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS T 306 " --> pdb=" O PRO T 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY T 307 " --> pdb=" O LEU T 304 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE C 17 " --> pdb=" O LYS C 13 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 51 removed outlier: 5.250A pdb=" N ASN C 51 " --> pdb=" O TYR C 47 " (cutoff:3.500A) Processing helix chain 'C' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG C 82 " --> pdb=" O GLN C 78 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 101 Processing helix chain 'C' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN C 108 " --> pdb=" O ASN C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN C 137 " --> pdb=" O ARG C 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU C 138 " --> pdb=" O TYR C 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU C 139 " --> pdb=" O ARG C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP C 151 " --> pdb=" O ILE C 147 " (cutoff:3.500A) Processing helix chain 'C' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR C 169 " --> pdb=" O GLY C 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS C 170 " --> pdb=" O VAL C 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 165 through 170' Processing helix chain 'C' and resid 171 through 182 Processing helix chain 'C' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP C 189 " --> pdb=" O LEU C 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE C 190 " --> pdb=" O PHE C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 219 Processing helix chain 'C' and resid 229 through 242 Processing helix chain 'C' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU C 259 " --> pdb=" O HIS C 255 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET C 290 " --> pdb=" O TYR C 286 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 302 Processing helix chain 'C' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY C 339 " --> pdb=" O ASP C 335 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N SER C 340 " --> pdb=" O LEU C 336 " (cutoff:3.500A) Processing helix chain 'C' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN C 357 " --> pdb=" O TYR C 353 " (cutoff:3.500A) Proline residue: C 358 - end of helix No H-bonds generated for 'chain 'C' and resid 353 through 358' Processing helix chain 'C' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN C 413 " --> pdb=" O ASN C 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA C 414 " --> pdb=" O ARG C 410 " (cutoff:3.500A) Processing helix chain 'C' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS C 428 " --> pdb=" O LEU C 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY C 440 " --> pdb=" O ASP C 436 " (cutoff:3.500A) Processing helix chain 'C' and resid 441 through 472 Processing helix chain 'C' and resid 499 through 506 Processing helix chain 'C' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET C 512 " --> pdb=" O SER C 508 " (cutoff:3.500A) Processing helix chain 'C' and resid 555 through 567 removed outlier: 3.757A pdb=" N VAL C 559 " --> pdb=" O PRO C 555 " (cutoff:3.500A) Processing helix chain 'C' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR C 593 " --> pdb=" O GLY C 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU C 594 " --> pdb=" O LYS C 590 " (cutoff:3.500A) Processing helix chain 'C' and resid 610 through 615 Processing helix chain 'C' and resid 616 through 623 removed outlier: 3.601A pdb=" N SER C 621 " --> pdb=" O GLU C 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA C 622 " --> pdb=" O VAL C 618 " (cutoff:3.500A) Proline residue: C 623 - end of helix Processing helix chain 'C' and resid 630 through 646 Processing helix chain 'C' and resid 647 through 658 removed outlier: 3.619A pdb=" N GLN C 657 " --> pdb=" O GLN C 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU C 658 " --> pdb=" O ALA C 654 " (cutoff:3.500A) Processing helix chain 'C' and resid 664 through 675 Processing helix chain 'C' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET C 686 " --> pdb=" O VAL C 682 " (cutoff:3.500A) Processing helix chain 'C' and resid 715 through 732 Proline residue: C 732 - end of helix Processing helix chain 'C' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS C 306 " --> pdb=" O PRO C 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY C 307 " --> pdb=" O LEU C 304 " (cutoff:3.500A) Processing helix chain 'G' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE G 17 " --> pdb=" O LYS G 13 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN G 51 " --> pdb=" O TYR G 47 " (cutoff:3.500A) Processing helix chain 'G' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG G 82 " --> pdb=" O GLN G 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 101 Processing helix chain 'G' and resid 102 through 109 removed outlier: 3.903A pdb=" N GLN G 108 " --> pdb=" O ASN G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN G 137 " --> pdb=" O ARG G 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU G 138 " --> pdb=" O TYR G 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU G 139 " --> pdb=" O ARG G 135 " (cutoff:3.500A) Processing helix chain 'G' and resid 140 through 151 removed outlier: 4.043A pdb=" N ASP G 151 " --> pdb=" O ILE G 147 " (cutoff:3.500A) Processing helix chain 'G' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR G 169 " --> pdb=" O GLY G 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS G 170 " --> pdb=" O VAL G 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 165 through 170' Processing helix chain 'G' and resid 171 through 182 Processing helix chain 'G' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP G 189 " --> pdb=" O LEU G 185 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ILE G 190 " --> pdb=" O PHE G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 219 Processing helix chain 'G' and resid 229 through 242 Processing helix chain 'G' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU G 259 " --> pdb=" O HIS G 255 " (cutoff:3.500A) Processing helix chain 'G' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET G 290 " --> pdb=" O TYR G 286 " (cutoff:3.500A) Processing helix chain 'G' and resid 292 through 302 Processing helix chain 'G' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY G 339 " --> pdb=" O ASP G 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER G 340 " --> pdb=" O LEU G 336 " (cutoff:3.500A) Processing helix chain 'G' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN G 357 " --> pdb=" O TYR G 353 " (cutoff:3.500A) Proline residue: G 358 - end of helix No H-bonds generated for 'chain 'G' and resid 353 through 358' Processing helix chain 'G' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN G 413 " --> pdb=" O ASN G 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA G 414 " --> pdb=" O ARG G 410 " (cutoff:3.500A) Processing helix chain 'G' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS G 428 " --> pdb=" O LEU G 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY G 440 " --> pdb=" O ASP G 436 " (cutoff:3.500A) Processing helix chain 'G' and resid 441 through 472 Processing helix chain 'G' and resid 499 through 506 Processing helix chain 'G' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET G 512 " --> pdb=" O SER G 508 " (cutoff:3.500A) Processing helix chain 'G' and resid 555 through 567 removed outlier: 3.757A pdb=" N VAL G 559 " --> pdb=" O PRO G 555 " (cutoff:3.500A) Processing helix chain 'G' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR G 593 " --> pdb=" O GLY G 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU G 594 " --> pdb=" O LYS G 590 " (cutoff:3.500A) Processing helix chain 'G' and resid 610 through 615 Processing helix chain 'G' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER G 621 " --> pdb=" O GLU G 617 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA G 622 " --> pdb=" O VAL G 618 " (cutoff:3.500A) Proline residue: G 623 - end of helix Processing helix chain 'G' and resid 630 through 646 Processing helix chain 'G' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN G 657 " --> pdb=" O GLN G 653 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LEU G 658 " --> pdb=" O ALA G 654 " (cutoff:3.500A) Processing helix chain 'G' and resid 664 through 675 Processing helix chain 'G' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET G 686 " --> pdb=" O VAL G 682 " (cutoff:3.500A) Processing helix chain 'G' and resid 715 through 732 Proline residue: G 732 - end of helix Processing helix chain 'G' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS G 306 " --> pdb=" O PRO G 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY G 307 " --> pdb=" O LEU G 304 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE D 17 " --> pdb=" O LYS D 13 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN D 51 " --> pdb=" O TYR D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG D 82 " --> pdb=" O GLN D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 101 Processing helix chain 'D' and resid 102 through 109 removed outlier: 3.903A pdb=" N GLN D 108 " --> pdb=" O ASN D 104 " (cutoff:3.500A) Processing helix chain 'D' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN D 137 " --> pdb=" O ARG D 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU D 138 " --> pdb=" O TYR D 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU D 139 " --> pdb=" O ARG D 135 " (cutoff:3.500A) Processing helix chain 'D' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP D 151 " --> pdb=" O ILE D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR D 169 " --> pdb=" O GLY D 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS D 170 " --> pdb=" O VAL D 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 165 through 170' Processing helix chain 'D' and resid 171 through 182 Processing helix chain 'D' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP D 189 " --> pdb=" O LEU D 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE D 190 " --> pdb=" O PHE D 186 " (cutoff:3.500A) Processing helix chain 'D' and resid 205 through 219 Processing helix chain 'D' and resid 229 through 242 Processing helix chain 'D' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU D 259 " --> pdb=" O HIS D 255 " (cutoff:3.500A) Processing helix chain 'D' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET D 290 " --> pdb=" O TYR D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 302 Processing helix chain 'D' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY D 339 " --> pdb=" O ASP D 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER D 340 " --> pdb=" O LEU D 336 " (cutoff:3.500A) Processing helix chain 'D' and resid 353 through 358 removed outlier: 3.980A pdb=" N ASN D 357 " --> pdb=" O TYR D 353 " (cutoff:3.500A) Proline residue: D 358 - end of helix No H-bonds generated for 'chain 'D' and resid 353 through 358' Processing helix chain 'D' and resid 407 through 419 removed outlier: 3.876A pdb=" N GLN D 413 " --> pdb=" O ASN D 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA D 414 " --> pdb=" O ARG D 410 " (cutoff:3.500A) Processing helix chain 'D' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS D 428 " --> pdb=" O LEU D 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY D 440 " --> pdb=" O ASP D 436 " (cutoff:3.500A) Processing helix chain 'D' and resid 441 through 472 Processing helix chain 'D' and resid 499 through 506 Processing helix chain 'D' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET D 512 " --> pdb=" O SER D 508 " (cutoff:3.500A) Processing helix chain 'D' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL D 559 " --> pdb=" O PRO D 555 " (cutoff:3.500A) Processing helix chain 'D' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR D 593 " --> pdb=" O GLY D 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU D 594 " --> pdb=" O LYS D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 610 through 615 Processing helix chain 'D' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER D 621 " --> pdb=" O GLU D 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA D 622 " --> pdb=" O VAL D 618 " (cutoff:3.500A) Proline residue: D 623 - end of helix Processing helix chain 'D' and resid 630 through 646 Processing helix chain 'D' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN D 657 " --> pdb=" O GLN D 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU D 658 " --> pdb=" O ALA D 654 " (cutoff:3.500A) Processing helix chain 'D' and resid 664 through 675 Processing helix chain 'D' and resid 681 through 686 removed outlier: 5.129A pdb=" N MET D 686 " --> pdb=" O VAL D 682 " (cutoff:3.500A) Processing helix chain 'D' and resid 715 through 732 Proline residue: D 732 - end of helix Processing helix chain 'D' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS D 306 " --> pdb=" O PRO D 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY D 307 " --> pdb=" O LEU D 304 " (cutoff:3.500A) Processing helix chain 'H' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE H 17 " --> pdb=" O LYS H 13 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 51 removed outlier: 5.252A pdb=" N ASN H 51 " --> pdb=" O TYR H 47 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG H 82 " --> pdb=" O GLN H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 101 Processing helix chain 'H' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN H 108 " --> pdb=" O ASN H 104 " (cutoff:3.500A) Processing helix chain 'H' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN H 137 " --> pdb=" O ARG H 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU H 138 " --> pdb=" O TYR H 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU H 139 " --> pdb=" O ARG H 135 " (cutoff:3.500A) Processing helix chain 'H' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP H 151 " --> pdb=" O ILE H 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR H 169 " --> pdb=" O GLY H 165 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LYS H 170 " --> pdb=" O VAL H 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 165 through 170' Processing helix chain 'H' and resid 171 through 182 Processing helix chain 'H' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP H 189 " --> pdb=" O LEU H 185 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ILE H 190 " --> pdb=" O PHE H 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 205 through 219 Processing helix chain 'H' and resid 229 through 242 Processing helix chain 'H' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU H 259 " --> pdb=" O HIS H 255 " (cutoff:3.500A) Processing helix chain 'H' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET H 290 " --> pdb=" O TYR H 286 " (cutoff:3.500A) Processing helix chain 'H' and resid 292 through 302 Processing helix chain 'H' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY H 339 " --> pdb=" O ASP H 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER H 340 " --> pdb=" O LEU H 336 " (cutoff:3.500A) Processing helix chain 'H' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN H 357 " --> pdb=" O TYR H 353 " (cutoff:3.500A) Proline residue: H 358 - end of helix No H-bonds generated for 'chain 'H' and resid 353 through 358' Processing helix chain 'H' and resid 407 through 419 removed outlier: 3.878A pdb=" N GLN H 413 " --> pdb=" O ASN H 409 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA H 414 " --> pdb=" O ARG H 410 " (cutoff:3.500A) Processing helix chain 'H' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS H 428 " --> pdb=" O LEU H 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY H 440 " --> pdb=" O ASP H 436 " (cutoff:3.500A) Processing helix chain 'H' and resid 441 through 472 Processing helix chain 'H' and resid 499 through 506 Processing helix chain 'H' and resid 507 through 512 removed outlier: 6.078A pdb=" N MET H 512 " --> pdb=" O SER H 508 " (cutoff:3.500A) Processing helix chain 'H' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL H 559 " --> pdb=" O PRO H 555 " (cutoff:3.500A) Processing helix chain 'H' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR H 593 " --> pdb=" O GLY H 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU H 594 " --> pdb=" O LYS H 590 " (cutoff:3.500A) Processing helix chain 'H' and resid 610 through 615 Processing helix chain 'H' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER H 621 " --> pdb=" O GLU H 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA H 622 " --> pdb=" O VAL H 618 " (cutoff:3.500A) Proline residue: H 623 - end of helix Processing helix chain 'H' and resid 630 through 646 Processing helix chain 'H' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN H 657 " --> pdb=" O GLN H 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU H 658 " --> pdb=" O ALA H 654 " (cutoff:3.500A) Processing helix chain 'H' and resid 664 through 675 Processing helix chain 'H' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET H 686 " --> pdb=" O VAL H 682 " (cutoff:3.500A) Processing helix chain 'H' and resid 715 through 732 Proline residue: H 732 - end of helix Processing helix chain 'H' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS H 306 " --> pdb=" O PRO H 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY H 307 " --> pdb=" O LEU H 304 " (cutoff:3.500A) Processing helix chain 'E' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE E 17 " --> pdb=" O LYS E 13 " (cutoff:3.500A) Processing helix chain 'E' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN E 51 " --> pdb=" O TYR E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG E 82 " --> pdb=" O GLN E 78 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 101 Processing helix chain 'E' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN E 108 " --> pdb=" O ASN E 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN E 137 " --> pdb=" O ARG E 133 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU E 138 " --> pdb=" O TYR E 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU E 139 " --> pdb=" O ARG E 135 " (cutoff:3.500A) Processing helix chain 'E' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP E 151 " --> pdb=" O ILE E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 165 through 170 removed outlier: 3.772A pdb=" N THR E 169 " --> pdb=" O GLY E 165 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N LYS E 170 " --> pdb=" O VAL E 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 165 through 170' Processing helix chain 'E' and resid 171 through 182 Processing helix chain 'E' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP E 189 " --> pdb=" O LEU E 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE E 190 " --> pdb=" O PHE E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 205 through 219 Processing helix chain 'E' and resid 229 through 242 Processing helix chain 'E' and resid 255 through 266 removed outlier: 3.687A pdb=" N GLU E 259 " --> pdb=" O HIS E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET E 290 " --> pdb=" O TYR E 286 " (cutoff:3.500A) Processing helix chain 'E' and resid 292 through 302 Processing helix chain 'E' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY E 339 " --> pdb=" O ASP E 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER E 340 " --> pdb=" O LEU E 336 " (cutoff:3.500A) Processing helix chain 'E' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN E 357 " --> pdb=" O TYR E 353 " (cutoff:3.500A) Proline residue: E 358 - end of helix No H-bonds generated for 'chain 'E' and resid 353 through 358' Processing helix chain 'E' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN E 413 " --> pdb=" O ASN E 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA E 414 " --> pdb=" O ARG E 410 " (cutoff:3.500A) Processing helix chain 'E' and resid 424 through 440 removed outlier: 3.739A pdb=" N CYS E 428 " --> pdb=" O LEU E 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY E 440 " --> pdb=" O ASP E 436 " (cutoff:3.500A) Processing helix chain 'E' and resid 441 through 472 Processing helix chain 'E' and resid 499 through 506 Processing helix chain 'E' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET E 512 " --> pdb=" O SER E 508 " (cutoff:3.500A) Processing helix chain 'E' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL E 559 " --> pdb=" O PRO E 555 " (cutoff:3.500A) Processing helix chain 'E' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR E 593 " --> pdb=" O GLY E 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU E 594 " --> pdb=" O LYS E 590 " (cutoff:3.500A) Processing helix chain 'E' and resid 610 through 615 Processing helix chain 'E' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER E 621 " --> pdb=" O GLU E 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA E 622 " --> pdb=" O VAL E 618 " (cutoff:3.500A) Proline residue: E 623 - end of helix Processing helix chain 'E' and resid 630 through 646 Processing helix chain 'E' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN E 657 " --> pdb=" O GLN E 653 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LEU E 658 " --> pdb=" O ALA E 654 " (cutoff:3.500A) Processing helix chain 'E' and resid 664 through 675 Processing helix chain 'E' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET E 686 " --> pdb=" O VAL E 682 " (cutoff:3.500A) Processing helix chain 'E' and resid 715 through 732 Proline residue: E 732 - end of helix Processing helix chain 'E' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS E 306 " --> pdb=" O PRO E 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY E 307 " --> pdb=" O LEU E 304 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE I 17 " --> pdb=" O LYS I 13 " (cutoff:3.500A) Processing helix chain 'I' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN I 51 " --> pdb=" O TYR I 47 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 83 removed outlier: 4.202A pdb=" N ARG I 82 " --> pdb=" O GLN I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 101 Processing helix chain 'I' and resid 102 through 109 removed outlier: 3.903A pdb=" N GLN I 108 " --> pdb=" O ASN I 104 " (cutoff:3.500A) Processing helix chain 'I' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN I 137 " --> pdb=" O ARG I 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU I 138 " --> pdb=" O TYR I 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU I 139 " --> pdb=" O ARG I 135 " (cutoff:3.500A) Processing helix chain 'I' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP I 151 " --> pdb=" O ILE I 147 " (cutoff:3.500A) Processing helix chain 'I' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR I 169 " --> pdb=" O GLY I 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS I 170 " --> pdb=" O VAL I 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 165 through 170' Processing helix chain 'I' and resid 171 through 182 Processing helix chain 'I' and resid 183 through 190 removed outlier: 3.584A pdb=" N ASP I 189 " --> pdb=" O LEU I 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE I 190 " --> pdb=" O PHE I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 205 through 219 Processing helix chain 'I' and resid 229 through 242 Processing helix chain 'I' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU I 259 " --> pdb=" O HIS I 255 " (cutoff:3.500A) Processing helix chain 'I' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET I 290 " --> pdb=" O TYR I 286 " (cutoff:3.500A) Processing helix chain 'I' and resid 292 through 302 Processing helix chain 'I' and resid 329 through 341 removed outlier: 4.122A pdb=" N GLY I 339 " --> pdb=" O ASP I 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER I 340 " --> pdb=" O LEU I 336 " (cutoff:3.500A) Processing helix chain 'I' and resid 353 through 358 removed outlier: 3.978A pdb=" N ASN I 357 " --> pdb=" O TYR I 353 " (cutoff:3.500A) Proline residue: I 358 - end of helix No H-bonds generated for 'chain 'I' and resid 353 through 358' Processing helix chain 'I' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN I 413 " --> pdb=" O ASN I 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA I 414 " --> pdb=" O ARG I 410 " (cutoff:3.500A) Processing helix chain 'I' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS I 428 " --> pdb=" O LEU I 424 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLY I 440 " --> pdb=" O ASP I 436 " (cutoff:3.500A) Processing helix chain 'I' and resid 441 through 472 Processing helix chain 'I' and resid 499 through 506 Processing helix chain 'I' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET I 512 " --> pdb=" O SER I 508 " (cutoff:3.500A) Processing helix chain 'I' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL I 559 " --> pdb=" O PRO I 555 " (cutoff:3.500A) Processing helix chain 'I' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR I 593 " --> pdb=" O GLY I 589 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU I 594 " --> pdb=" O LYS I 590 " (cutoff:3.500A) Processing helix chain 'I' and resid 610 through 615 Processing helix chain 'I' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER I 621 " --> pdb=" O GLU I 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA I 622 " --> pdb=" O VAL I 618 " (cutoff:3.500A) Proline residue: I 623 - end of helix Processing helix chain 'I' and resid 630 through 646 Processing helix chain 'I' and resid 647 through 658 removed outlier: 3.619A pdb=" N GLN I 657 " --> pdb=" O GLN I 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU I 658 " --> pdb=" O ALA I 654 " (cutoff:3.500A) Processing helix chain 'I' and resid 664 through 675 Processing helix chain 'I' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET I 686 " --> pdb=" O VAL I 682 " (cutoff:3.500A) Processing helix chain 'I' and resid 715 through 732 Proline residue: I 732 - end of helix Processing helix chain 'I' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS I 306 " --> pdb=" O PRO I 303 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY I 307 " --> pdb=" O LEU I 304 " (cutoff:3.500A) Processing helix chain 'F' and resid 13 through 32 removed outlier: 4.472A pdb=" N ILE F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN F 51 " --> pdb=" O TYR F 47 " (cutoff:3.500A) Processing helix chain 'F' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG F 82 " --> pdb=" O GLN F 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 101 Processing helix chain 'F' and resid 102 through 109 removed outlier: 3.904A pdb=" N GLN F 108 " --> pdb=" O ASN F 104 " (cutoff:3.500A) Processing helix chain 'F' and resid 119 through 139 removed outlier: 3.660A pdb=" N GLN F 137 " --> pdb=" O ARG F 133 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU F 138 " --> pdb=" O TYR F 134 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU F 139 " --> pdb=" O ARG F 135 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP F 151 " --> pdb=" O ILE F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 170 removed outlier: 3.770A pdb=" N THR F 169 " --> pdb=" O GLY F 165 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N LYS F 170 " --> pdb=" O VAL F 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 165 through 170' Processing helix chain 'F' and resid 171 through 182 Processing helix chain 'F' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP F 189 " --> pdb=" O LEU F 185 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ILE F 190 " --> pdb=" O PHE F 186 " (cutoff:3.500A) Processing helix chain 'F' and resid 205 through 219 Processing helix chain 'F' and resid 229 through 242 Processing helix chain 'F' and resid 255 through 266 removed outlier: 3.688A pdb=" N GLU F 259 " --> pdb=" O HIS F 255 " (cutoff:3.500A) Processing helix chain 'F' and resid 286 through 291 removed outlier: 3.963A pdb=" N MET F 290 " --> pdb=" O TYR F 286 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 302 Processing helix chain 'F' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY F 339 " --> pdb=" O ASP F 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER F 340 " --> pdb=" O LEU F 336 " (cutoff:3.500A) Processing helix chain 'F' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN F 357 " --> pdb=" O TYR F 353 " (cutoff:3.500A) Proline residue: F 358 - end of helix No H-bonds generated for 'chain 'F' and resid 353 through 358' Processing helix chain 'F' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN F 413 " --> pdb=" O ASN F 409 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA F 414 " --> pdb=" O ARG F 410 " (cutoff:3.500A) Processing helix chain 'F' and resid 424 through 440 removed outlier: 3.741A pdb=" N CYS F 428 " --> pdb=" O LEU F 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY F 440 " --> pdb=" O ASP F 436 " (cutoff:3.500A) Processing helix chain 'F' and resid 441 through 472 Processing helix chain 'F' and resid 499 through 506 Processing helix chain 'F' and resid 507 through 512 removed outlier: 6.078A pdb=" N MET F 512 " --> pdb=" O SER F 508 " (cutoff:3.500A) Processing helix chain 'F' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL F 559 " --> pdb=" O PRO F 555 " (cutoff:3.500A) Processing helix chain 'F' and resid 589 through 608 removed outlier: 4.767A pdb=" N THR F 593 " --> pdb=" O GLY F 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU F 594 " --> pdb=" O LYS F 590 " (cutoff:3.500A) Processing helix chain 'F' and resid 610 through 615 Processing helix chain 'F' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER F 621 " --> pdb=" O GLU F 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA F 622 " --> pdb=" O VAL F 618 " (cutoff:3.500A) Proline residue: F 623 - end of helix Processing helix chain 'F' and resid 630 through 646 Processing helix chain 'F' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN F 657 " --> pdb=" O GLN F 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU F 658 " --> pdb=" O ALA F 654 " (cutoff:3.500A) Processing helix chain 'F' and resid 664 through 675 Processing helix chain 'F' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET F 686 " --> pdb=" O VAL F 682 " (cutoff:3.500A) Processing helix chain 'F' and resid 715 through 732 Proline residue: F 732 - end of helix Processing helix chain 'F' and resid 303 through 308 removed outlier: 4.366A pdb=" N LYS F 306 " --> pdb=" O PRO F 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY F 307 " --> pdb=" O LEU F 304 " (cutoff:3.500A) Processing helix chain 'J' and resid 13 through 32 removed outlier: 4.471A pdb=" N ILE J 17 " --> pdb=" O LYS J 13 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 51 removed outlier: 5.251A pdb=" N ASN J 51 " --> pdb=" O TYR J 47 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 83 removed outlier: 4.201A pdb=" N ARG J 82 " --> pdb=" O GLN J 78 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 101 Processing helix chain 'J' and resid 102 through 109 removed outlier: 3.905A pdb=" N GLN J 108 " --> pdb=" O ASN J 104 " (cutoff:3.500A) Processing helix chain 'J' and resid 119 through 139 removed outlier: 3.659A pdb=" N GLN J 137 " --> pdb=" O ARG J 133 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU J 138 " --> pdb=" O TYR J 134 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU J 139 " --> pdb=" O ARG J 135 " (cutoff:3.500A) Processing helix chain 'J' and resid 140 through 151 removed outlier: 4.042A pdb=" N ASP J 151 " --> pdb=" O ILE J 147 " (cutoff:3.500A) Processing helix chain 'J' and resid 165 through 170 removed outlier: 3.771A pdb=" N THR J 169 " --> pdb=" O GLY J 165 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS J 170 " --> pdb=" O VAL J 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 165 through 170' Processing helix chain 'J' and resid 171 through 182 Processing helix chain 'J' and resid 183 through 190 removed outlier: 3.583A pdb=" N ASP J 189 " --> pdb=" O LEU J 185 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ILE J 190 " --> pdb=" O PHE J 186 " (cutoff:3.500A) Processing helix chain 'J' and resid 205 through 219 Processing helix chain 'J' and resid 229 through 242 Processing helix chain 'J' and resid 255 through 266 removed outlier: 3.687A pdb=" N GLU J 259 " --> pdb=" O HIS J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 286 through 291 removed outlier: 3.962A pdb=" N MET J 290 " --> pdb=" O TYR J 286 " (cutoff:3.500A) Processing helix chain 'J' and resid 292 through 302 Processing helix chain 'J' and resid 329 through 341 removed outlier: 4.121A pdb=" N GLY J 339 " --> pdb=" O ASP J 335 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N SER J 340 " --> pdb=" O LEU J 336 " (cutoff:3.500A) Processing helix chain 'J' and resid 353 through 358 removed outlier: 3.979A pdb=" N ASN J 357 " --> pdb=" O TYR J 353 " (cutoff:3.500A) Proline residue: J 358 - end of helix No H-bonds generated for 'chain 'J' and resid 353 through 358' Processing helix chain 'J' and resid 407 through 419 removed outlier: 3.877A pdb=" N GLN J 413 " --> pdb=" O ASN J 409 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA J 414 " --> pdb=" O ARG J 410 " (cutoff:3.500A) Processing helix chain 'J' and resid 424 through 440 removed outlier: 3.740A pdb=" N CYS J 428 " --> pdb=" O LEU J 424 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLY J 440 " --> pdb=" O ASP J 436 " (cutoff:3.500A) Processing helix chain 'J' and resid 441 through 472 Processing helix chain 'J' and resid 499 through 506 Processing helix chain 'J' and resid 507 through 512 removed outlier: 6.077A pdb=" N MET J 512 " --> pdb=" O SER J 508 " (cutoff:3.500A) Processing helix chain 'J' and resid 555 through 567 removed outlier: 3.758A pdb=" N VAL J 559 " --> pdb=" O PRO J 555 " (cutoff:3.500A) Processing helix chain 'J' and resid 589 through 608 removed outlier: 4.766A pdb=" N THR J 593 " --> pdb=" O GLY J 589 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LEU J 594 " --> pdb=" O LYS J 590 " (cutoff:3.500A) Processing helix chain 'J' and resid 610 through 615 Processing helix chain 'J' and resid 616 through 623 removed outlier: 3.602A pdb=" N SER J 621 " --> pdb=" O GLU J 617 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA J 622 " --> pdb=" O VAL J 618 " (cutoff:3.500A) Proline residue: J 623 - end of helix Processing helix chain 'J' and resid 630 through 646 Processing helix chain 'J' and resid 647 through 658 removed outlier: 3.620A pdb=" N GLN J 657 " --> pdb=" O GLN J 653 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N LEU J 658 " --> pdb=" O ALA J 654 " (cutoff:3.500A) Processing helix chain 'J' and resid 664 through 675 Processing helix chain 'J' and resid 681 through 686 removed outlier: 5.130A pdb=" N MET J 686 " --> pdb=" O VAL J 682 " (cutoff:3.500A) Processing helix chain 'J' and resid 715 through 732 Proline residue: J 732 - end of helix Processing helix chain 'J' and resid 303 through 308 removed outlier: 4.365A pdb=" N LYS J 306 " --> pdb=" O PRO J 303 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY J 307 " --> pdb=" O LEU J 304 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG A 61 " --> pdb=" O LEU A 91 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA A 394 " --> pdb=" O THR A 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER A 383 " --> pdb=" O GLU A 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR A 315 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR A 319 " --> pdb=" O ASP A 251 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY A 325 " --> pdb=" O ASP A 532 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER A 537 " --> pdb=" O TRP A 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE A 534 " --> pdb=" O PHE A 582 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS A 491 " --> pdb=" O ASP A 486 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 677 through 680 Processing sheet with id= 7, first strand: chain 'B' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG B 61 " --> pdb=" O LEU B 91 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA B 394 " --> pdb=" O THR B 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER B 383 " --> pdb=" O GLU B 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR B 315 " --> pdb=" O VAL B 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR B 319 " --> pdb=" O ASP B 251 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY B 325 " --> pdb=" O ASP B 532 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER B 537 " --> pdb=" O TRP B 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE B 534 " --> pdb=" O PHE B 582 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS B 491 " --> pdb=" O ASP B 486 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 677 through 680 Processing sheet with id= 13, first strand: chain 'K' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG K 61 " --> pdb=" O LEU K 91 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'K' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA K 394 " --> pdb=" O THR K 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER K 383 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR K 315 " --> pdb=" O VAL K 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR K 319 " --> pdb=" O ASP K 251 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'K' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY K 325 " --> pdb=" O ASP K 532 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'K' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER K 537 " --> pdb=" O TRP K 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE K 534 " --> pdb=" O PHE K 582 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'K' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS K 491 " --> pdb=" O ASP K 486 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'K' and resid 677 through 680 Processing sheet with id= 19, first strand: chain 'P' and resid 33 through 39 removed outlier: 4.613A pdb=" N ARG P 61 " --> pdb=" O LEU P 91 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'P' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA P 394 " --> pdb=" O THR P 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER P 383 " --> pdb=" O GLU P 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR P 315 " --> pdb=" O VAL P 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR P 319 " --> pdb=" O ASP P 251 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'P' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY P 325 " --> pdb=" O ASP P 532 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'P' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER P 537 " --> pdb=" O TRP P 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE P 534 " --> pdb=" O PHE P 582 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'P' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS P 491 " --> pdb=" O ASP P 486 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'P' and resid 677 through 680 Processing sheet with id= 25, first strand: chain 'L' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG L 61 " --> pdb=" O LEU L 91 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'L' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA L 394 " --> pdb=" O THR L 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER L 383 " --> pdb=" O GLU L 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR L 315 " --> pdb=" O VAL L 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR L 319 " --> pdb=" O ASP L 251 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'L' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY L 325 " --> pdb=" O ASP L 532 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'L' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER L 537 " --> pdb=" O TRP L 479 " (cutoff:3.500A) removed outlier: 5.930A pdb=" N ILE L 534 " --> pdb=" O PHE L 582 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'L' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS L 491 " --> pdb=" O ASP L 486 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'L' and resid 677 through 680 Processing sheet with id= 31, first strand: chain 'Q' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG Q 61 " --> pdb=" O LEU Q 91 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'Q' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA Q 394 " --> pdb=" O THR Q 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER Q 383 " --> pdb=" O GLU Q 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR Q 315 " --> pdb=" O VAL Q 247 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N THR Q 319 " --> pdb=" O ASP Q 251 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY Q 325 " --> pdb=" O ASP Q 532 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER Q 537 " --> pdb=" O TRP Q 479 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILE Q 534 " --> pdb=" O PHE Q 582 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'Q' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS Q 491 " --> pdb=" O ASP Q 486 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'Q' and resid 677 through 680 Processing sheet with id= 37, first strand: chain 'M' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG M 61 " --> pdb=" O LEU M 91 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'M' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA M 394 " --> pdb=" O THR M 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER M 383 " --> pdb=" O GLU M 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR M 315 " --> pdb=" O VAL M 247 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N THR M 319 " --> pdb=" O ASP M 251 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'M' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY M 325 " --> pdb=" O ASP M 532 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'M' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER M 537 " --> pdb=" O TRP M 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE M 534 " --> pdb=" O PHE M 582 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'M' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS M 491 " --> pdb=" O ASP M 486 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'M' and resid 677 through 680 Processing sheet with id= 43, first strand: chain 'R' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG R 61 " --> pdb=" O LEU R 91 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'R' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA R 394 " --> pdb=" O THR R 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER R 383 " --> pdb=" O GLU R 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR R 315 " --> pdb=" O VAL R 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR R 319 " --> pdb=" O ASP R 251 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'R' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY R 325 " --> pdb=" O ASP R 532 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'R' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER R 537 " --> pdb=" O TRP R 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE R 534 " --> pdb=" O PHE R 582 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'R' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS R 491 " --> pdb=" O ASP R 486 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'R' and resid 677 through 680 Processing sheet with id= 49, first strand: chain 'N' and resid 33 through 39 removed outlier: 4.611A pdb=" N ARG N 61 " --> pdb=" O LEU N 91 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'N' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA N 394 " --> pdb=" O THR N 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER N 383 " --> pdb=" O GLU N 348 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N TYR N 315 " --> pdb=" O VAL N 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR N 319 " --> pdb=" O ASP N 251 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'N' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY N 325 " --> pdb=" O ASP N 532 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'N' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER N 537 " --> pdb=" O TRP N 479 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILE N 534 " --> pdb=" O PHE N 582 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS N 491 " --> pdb=" O ASP N 486 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 677 through 680 Processing sheet with id= 55, first strand: chain 'S' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG S 61 " --> pdb=" O LEU S 91 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'S' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA S 394 " --> pdb=" O THR S 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER S 383 " --> pdb=" O GLU S 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR S 315 " --> pdb=" O VAL S 247 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N THR S 319 " --> pdb=" O ASP S 251 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'S' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY S 325 " --> pdb=" O ASP S 532 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'S' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER S 537 " --> pdb=" O TRP S 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE S 534 " --> pdb=" O PHE S 582 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'S' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS S 491 " --> pdb=" O ASP S 486 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'S' and resid 677 through 680 Processing sheet with id= 61, first strand: chain 'O' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG O 61 " --> pdb=" O LEU O 91 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA O 394 " --> pdb=" O THR O 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER O 383 " --> pdb=" O GLU O 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR O 315 " --> pdb=" O VAL O 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR O 319 " --> pdb=" O ASP O 251 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'O' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY O 325 " --> pdb=" O ASP O 532 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'O' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER O 537 " --> pdb=" O TRP O 479 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILE O 534 " --> pdb=" O PHE O 582 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'O' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS O 491 " --> pdb=" O ASP O 486 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'O' and resid 677 through 680 Processing sheet with id= 67, first strand: chain 'T' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG T 61 " --> pdb=" O LEU T 91 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'T' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA T 394 " --> pdb=" O THR T 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER T 383 " --> pdb=" O GLU T 348 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N TYR T 315 " --> pdb=" O VAL T 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR T 319 " --> pdb=" O ASP T 251 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'T' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY T 325 " --> pdb=" O ASP T 532 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'T' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER T 537 " --> pdb=" O TRP T 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE T 534 " --> pdb=" O PHE T 582 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'T' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS T 491 " --> pdb=" O ASP T 486 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'T' and resid 677 through 680 Processing sheet with id= 73, first strand: chain 'C' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG C 61 " --> pdb=" O LEU C 91 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'C' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA C 394 " --> pdb=" O THR C 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER C 383 " --> pdb=" O GLU C 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR C 315 " --> pdb=" O VAL C 247 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N THR C 319 " --> pdb=" O ASP C 251 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'C' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY C 325 " --> pdb=" O ASP C 532 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'C' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER C 537 " --> pdb=" O TRP C 479 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILE C 534 " --> pdb=" O PHE C 582 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'C' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS C 491 " --> pdb=" O ASP C 486 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'C' and resid 677 through 680 Processing sheet with id= 79, first strand: chain 'G' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG G 61 " --> pdb=" O LEU G 91 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'G' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA G 394 " --> pdb=" O THR G 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER G 383 " --> pdb=" O GLU G 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR G 315 " --> pdb=" O VAL G 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR G 319 " --> pdb=" O ASP G 251 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'G' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY G 325 " --> pdb=" O ASP G 532 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'G' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER G 537 " --> pdb=" O TRP G 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE G 534 " --> pdb=" O PHE G 582 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'G' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS G 491 " --> pdb=" O ASP G 486 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'G' and resid 677 through 680 Processing sheet with id= 85, first strand: chain 'D' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG D 61 " --> pdb=" O LEU D 91 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'D' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA D 394 " --> pdb=" O THR D 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER D 383 " --> pdb=" O GLU D 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR D 315 " --> pdb=" O VAL D 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR D 319 " --> pdb=" O ASP D 251 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'D' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY D 325 " --> pdb=" O ASP D 532 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'D' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER D 537 " --> pdb=" O TRP D 479 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILE D 534 " --> pdb=" O PHE D 582 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'D' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS D 491 " --> pdb=" O ASP D 486 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'D' and resid 677 through 680 Processing sheet with id= 91, first strand: chain 'H' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG H 61 " --> pdb=" O LEU H 91 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'H' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA H 394 " --> pdb=" O THR H 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER H 383 " --> pdb=" O GLU H 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR H 315 " --> pdb=" O VAL H 247 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N THR H 319 " --> pdb=" O ASP H 251 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'H' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY H 325 " --> pdb=" O ASP H 532 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'H' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER H 537 " --> pdb=" O TRP H 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE H 534 " --> pdb=" O PHE H 582 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'H' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS H 491 " --> pdb=" O ASP H 486 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'H' and resid 677 through 680 Processing sheet with id= 97, first strand: chain 'E' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG E 61 " --> pdb=" O LEU E 91 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'E' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA E 394 " --> pdb=" O THR E 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER E 383 " --> pdb=" O GLU E 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR E 315 " --> pdb=" O VAL E 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR E 319 " --> pdb=" O ASP E 251 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'E' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY E 325 " --> pdb=" O ASP E 532 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'E' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER E 537 " --> pdb=" O TRP E 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE E 534 " --> pdb=" O PHE E 582 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'E' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS E 491 " --> pdb=" O ASP E 486 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'E' and resid 677 through 680 Processing sheet with id=103, first strand: chain 'I' and resid 33 through 39 removed outlier: 4.613A pdb=" N ARG I 61 " --> pdb=" O LEU I 91 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'I' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA I 394 " --> pdb=" O THR I 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER I 383 " --> pdb=" O GLU I 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR I 315 " --> pdb=" O VAL I 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR I 319 " --> pdb=" O ASP I 251 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'I' and resid 325 through 328 removed outlier: 6.062A pdb=" N GLY I 325 " --> pdb=" O ASP I 532 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'I' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER I 537 " --> pdb=" O TRP I 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE I 534 " --> pdb=" O PHE I 582 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'I' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS I 491 " --> pdb=" O ASP I 486 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'I' and resid 677 through 680 Processing sheet with id=109, first strand: chain 'F' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG F 61 " --> pdb=" O LEU F 91 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'F' and resid 222 through 227 removed outlier: 7.107A pdb=" N ALA F 394 " --> pdb=" O THR F 384 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SER F 383 " --> pdb=" O GLU F 348 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR F 315 " --> pdb=" O VAL F 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR F 319 " --> pdb=" O ASP F 251 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'F' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY F 325 " --> pdb=" O ASP F 532 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'F' and resid 476 through 479 removed outlier: 5.382A pdb=" N SER F 537 " --> pdb=" O TRP F 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE F 534 " --> pdb=" O PHE F 582 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'F' and resid 484 through 487 removed outlier: 3.783A pdb=" N LYS F 491 " --> pdb=" O ASP F 486 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'F' and resid 677 through 680 Processing sheet with id=115, first strand: chain 'J' and resid 33 through 39 removed outlier: 4.612A pdb=" N ARG J 61 " --> pdb=" O LEU J 91 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'J' and resid 222 through 227 removed outlier: 7.106A pdb=" N ALA J 394 " --> pdb=" O THR J 384 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N SER J 383 " --> pdb=" O GLU J 348 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N TYR J 315 " --> pdb=" O VAL J 247 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N THR J 319 " --> pdb=" O ASP J 251 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'J' and resid 325 through 328 removed outlier: 6.063A pdb=" N GLY J 325 " --> pdb=" O ASP J 532 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'J' and resid 476 through 479 removed outlier: 5.381A pdb=" N SER J 537 " --> pdb=" O TRP J 479 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE J 534 " --> pdb=" O PHE J 582 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'J' and resid 484 through 487 removed outlier: 3.784A pdb=" N LYS J 491 " --> pdb=" O ASP J 486 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'J' and resid 677 through 680 6120 hydrogen bonds defined for protein. 18060 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: 56.63 Time building geometry restraints manager: 39.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 25075 1.33 - 1.45: 29278 1.45 - 1.57: 67847 1.57 - 1.69: 20 1.69 - 1.81: 1260 Bond restraints: 123480 Sorted by residual: bond pdb=" OP4 LLP S 386 " pdb=" P LLP S 386 " ideal model delta sigma weight residual 1.730 1.583 0.147 2.00e-02 2.50e+03 5.38e+01 bond pdb=" OP4 LLP K 386 " pdb=" P LLP K 386 " ideal model delta sigma weight residual 1.730 1.583 0.147 2.00e-02 2.50e+03 5.38e+01 bond pdb=" OP4 LLP L 386 " pdb=" P LLP L 386 " ideal model delta sigma weight residual 1.730 1.584 0.146 2.00e-02 2.50e+03 5.37e+01 bond pdb=" OP4 LLP D 386 " pdb=" P LLP D 386 " ideal model delta sigma weight residual 1.730 1.584 0.146 2.00e-02 2.50e+03 5.36e+01 bond pdb=" OP4 LLP O 386 " pdb=" P LLP O 386 " ideal model delta sigma weight residual 1.730 1.584 0.146 2.00e-02 2.50e+03 5.35e+01 ... (remaining 123475 not shown) Histogram of bond angle deviations from ideal: 99.07 - 106.13: 3146 106.13 - 113.18: 65059 113.18 - 120.23: 47506 120.23 - 127.29: 50291 127.29 - 134.34: 1558 Bond angle restraints: 167560 Sorted by residual: angle pdb=" N LEU P 388 " pdb=" CA LEU P 388 " pdb=" C LEU P 388 " ideal model delta sigma weight residual 109.65 103.46 6.19 1.56e+00 4.11e-01 1.57e+01 angle pdb=" N LEU J 388 " pdb=" CA LEU J 388 " pdb=" C LEU J 388 " ideal model delta sigma weight residual 109.65 103.50 6.15 1.56e+00 4.11e-01 1.55e+01 angle pdb=" N LEU M 388 " pdb=" CA LEU M 388 " pdb=" C LEU M 388 " ideal model delta sigma weight residual 109.65 103.50 6.15 1.56e+00 4.11e-01 1.55e+01 angle pdb=" N LEU B 388 " pdb=" CA LEU B 388 " pdb=" C LEU B 388 " ideal model delta sigma weight residual 109.65 103.50 6.15 1.56e+00 4.11e-01 1.55e+01 angle pdb=" N LEU Q 388 " pdb=" CA LEU Q 388 " pdb=" C LEU Q 388 " ideal model delta sigma weight residual 109.65 103.51 6.14 1.56e+00 4.11e-01 1.55e+01 ... (remaining 167555 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 20.37: 66060 20.37 - 40.73: 5620 40.73 - 61.10: 1820 61.10 - 81.47: 260 81.47 - 101.84: 100 Dihedral angle restraints: 73860 sinusoidal: 29860 harmonic: 44000 Sorted by residual: dihedral pdb=" CA GLN N 83 " pdb=" C GLN N 83 " pdb=" N GLU N 84 " pdb=" CA GLU N 84 " ideal model delta harmonic sigma weight residual -180.00 -156.11 -23.89 0 5.00e+00 4.00e-02 2.28e+01 dihedral pdb=" CA GLN F 83 " pdb=" C GLN F 83 " pdb=" N GLU F 84 " pdb=" CA GLU F 84 " ideal model delta harmonic sigma weight residual -180.00 -156.11 -23.89 0 5.00e+00 4.00e-02 2.28e+01 dihedral pdb=" CA GLN I 83 " pdb=" C GLN I 83 " pdb=" N GLU I 84 " pdb=" CA GLU I 84 " ideal model delta harmonic sigma weight residual -180.00 -156.13 -23.87 0 5.00e+00 4.00e-02 2.28e+01 ... (remaining 73857 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 10888 0.035 - 0.070: 4896 0.070 - 0.105: 1613 0.105 - 0.140: 584 0.140 - 0.175: 39 Chirality restraints: 18020 Sorted by residual: chirality pdb=" CA LEU A 387 " pdb=" N LEU A 387 " pdb=" C LEU A 387 " pdb=" CB LEU A 387 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.18 2.00e-01 2.50e+01 7.67e-01 chirality pdb=" CA LEU P 387 " pdb=" N LEU P 387 " pdb=" C LEU P 387 " pdb=" CB LEU P 387 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.65e-01 chirality pdb=" CA LEU G 387 " pdb=" N LEU G 387 " pdb=" C LEU G 387 " pdb=" CB LEU G 387 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.61e-01 ... (remaining 18017 not shown) Planarity restraints: 21980 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CE LLP G 386 " 0.095 2.00e-02 2.50e+03 2.42e-01 5.85e+02 pdb=" NZ LLP G 386 " -0.314 2.00e-02 2.50e+03 pdb=" C4 LLP G 386 " -0.117 2.00e-02 2.50e+03 pdb=" C4' LLP G 386 " 0.336 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CE LLP N 386 " 0.095 2.00e-02 2.50e+03 2.42e-01 5.84e+02 pdb=" NZ LLP N 386 " -0.314 2.00e-02 2.50e+03 pdb=" C4 LLP N 386 " -0.117 2.00e-02 2.50e+03 pdb=" C4' LLP N 386 " 0.335 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CE LLP O 386 " -0.095 2.00e-02 2.50e+03 2.42e-01 5.84e+02 pdb=" NZ LLP O 386 " 0.314 2.00e-02 2.50e+03 pdb=" C4 LLP O 386 " 0.117 2.00e-02 2.50e+03 pdb=" C4' LLP O 386 " -0.335 2.00e-02 2.50e+03 ... (remaining 21977 not shown) Histogram of nonbonded interaction distances: 1.86 - 2.47: 274 2.47 - 3.08: 80886 3.08 - 3.69: 192427 3.69 - 4.29: 304168 4.29 - 4.90: 478068 Nonbonded interactions: 1055823 Sorted by model distance: nonbonded pdb=" OG1 THR P 593 " pdb=" OE2 GLU Q 111 " model vdw 1.864 2.440 nonbonded pdb=" OE2 GLU T 111 " pdb=" OG1 THR F 593 " model vdw 1.889 2.440 nonbonded pdb=" OE2 GLU B 111 " pdb=" OG1 THR N 593 " model vdw 1.916 2.440 nonbonded pdb=" OG1 THR G 593 " pdb=" OE2 GLU H 111 " model vdw 1.946 2.440 nonbonded pdb=" OE2 GLU M 111 " pdb=" OG1 THR S 593 " model vdw 1.983 2.440 ... (remaining 1055818 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.550 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: 0.070 Extract box with map and model: 40.400 Check model and map are aligned: 1.350 Set scattering table: 0.830 Process input model: 267.980 Find NCS groups from input model: 6.560 Set up NCS constraints: 0.750 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 336.080 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7442 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 0.147 123480 Z= 0.458 Angle : 0.613 6.560 167560 Z= 0.351 Chirality : 0.046 0.175 18020 Planarity : 0.008 0.242 21980 Dihedral : 17.385 101.835 45580 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 2.22 % Allowed : 15.16 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.07), residues: 15000 helix: 1.63 (0.06), residues: 6780 sheet: 1.11 (0.12), residues: 1860 loop : 0.25 (0.08), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP D 157 HIS 0.008 0.002 HIS H 385 PHE 0.015 0.002 PHE C 356 TYR 0.019 0.002 TYR N 315 ARG 0.011 0.001 ARG O 187 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2585 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 2298 time to evaluate : 10.423 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 579 MET cc_start: 0.8290 (tmm) cc_final: 0.7926 (tmm) REVERT: B 407 ASP cc_start: 0.7629 (p0) cc_final: 0.7423 (p0) REVERT: M 512 MET cc_start: 0.8652 (mtt) cc_final: 0.8416 (mtm) REVERT: R 579 MET cc_start: 0.8171 (tmm) cc_final: 0.7969 (tmm) REVERT: S 15 SER cc_start: 0.8063 (OUTLIER) cc_final: 0.7508 (p) REVERT: S 407 ASP cc_start: 0.7852 (p0) cc_final: 0.7637 (p0) REVERT: S 579 MET cc_start: 0.8044 (tmm) cc_final: 0.7836 (tmm) REVERT: S 662 MET cc_start: 0.8832 (mmm) cc_final: 0.8535 (mmm) REVERT: T 463 TYR cc_start: 0.8463 (t80) cc_final: 0.8042 (t80) REVERT: G 463 TYR cc_start: 0.8333 (t80) cc_final: 0.7826 (t80) REVERT: E 123 ILE cc_start: 0.6390 (mt) cc_final: 0.6145 (mt) REVERT: I 15 SER cc_start: 0.7551 (OUTLIER) cc_final: 0.7339 (p) REVERT: I 243 THR cc_start: 0.6273 (OUTLIER) cc_final: 0.6047 (m) REVERT: I 703 MET cc_start: 0.7231 (ttp) cc_final: 0.6950 (ttp) REVERT: F 15 SER cc_start: 0.7473 (OUTLIER) cc_final: 0.7213 (p) REVERT: J 372 THR cc_start: 0.4779 (OUTLIER) cc_final: 0.4090 (m) outliers start: 287 outliers final: 126 residues processed: 2566 average time/residue: 1.8947 time to fit residues: 6749.7581 Evaluate side-chains 1556 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 1425 time to evaluate : 9.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 199 SER Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 571 THR Chi-restraints excluded: chain A residue 625 ILE Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 53 SER Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 571 THR Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 53 SER Chi-restraints excluded: chain K residue 93 ASP Chi-restraints excluded: chain K residue 199 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 243 THR Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 384 THR Chi-restraints excluded: chain K residue 466 LYS Chi-restraints excluded: chain K residue 571 THR Chi-restraints excluded: chain K residue 625 ILE Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 93 ASP Chi-restraints excluded: chain P residue 199 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 243 THR Chi-restraints excluded: chain P residue 270 VAL Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 571 THR Chi-restraints excluded: chain P residue 755 THR Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 93 ASP Chi-restraints excluded: chain L residue 199 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 243 THR Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 466 LYS Chi-restraints excluded: chain L residue 571 THR Chi-restraints excluded: chain L residue 625 ILE Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 53 SER Chi-restraints excluded: chain Q residue 199 SER Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 243 THR Chi-restraints excluded: chain Q residue 270 VAL Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 384 THR Chi-restraints excluded: chain Q residue 571 THR Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 53 SER Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 199 SER Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 243 THR Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 571 THR Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 15 SER Chi-restraints excluded: chain R residue 53 SER Chi-restraints excluded: chain R residue 199 SER Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 243 THR Chi-restraints excluded: chain R residue 270 VAL Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 571 THR Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 53 SER Chi-restraints excluded: chain N residue 93 ASP Chi-restraints excluded: chain N residue 199 SER Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 243 THR Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 466 LYS Chi-restraints excluded: chain N residue 571 THR Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 15 SER Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 93 ASP Chi-restraints excluded: chain S residue 199 SER Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 243 THR Chi-restraints excluded: chain S residue 270 VAL Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 571 THR Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 199 SER Chi-restraints excluded: chain T residue 236 THR Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 338 ASP Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 199 SER Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain H residue 199 SER Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 15 SER Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 243 THR Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain F residue 15 SER Chi-restraints excluded: chain F residue 199 SER Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1266 optimal weight: 6.9990 chunk 1136 optimal weight: 0.0070 chunk 630 optimal weight: 10.0000 chunk 388 optimal weight: 5.9990 chunk 766 optimal weight: 5.9990 chunk 607 optimal weight: 2.9990 chunk 1175 optimal weight: 1.9990 chunk 454 optimal weight: 1.9990 chunk 714 optimal weight: 1.9990 chunk 875 optimal weight: 8.9990 chunk 1362 optimal weight: 9.9990 overall best weight: 1.8006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 69 GLN A 480 ASN A 607 ASN B 480 ASN B 607 ASN K 80 HIS K 480 ASN P 80 HIS P 311 GLN P 480 ASN L 69 GLN L 80 HIS L 409 ASN L 480 ASN Q 80 HIS Q 480 ASN M 480 ASN R 480 ASN R 607 ASN N 69 GLN N 480 ASN S 69 GLN S 480 ASN O 69 GLN O 334 GLN O 382 HIS O 604 HIS T 362 ASN T 480 ASN T 645 ASN T 670 GLN T 684 GLN C 51 ASN C 69 GLN C 178 HIS C 401 ASN C 480 ASN C 604 HIS C 653 GLN G 51 ASN G 362 ASN G 480 ASN G 527 ASN G 653 GLN G 736 HIS D 51 ASN D 69 GLN D 222 GLN D 382 HIS D 480 ASN D 596 ASN D 604 HIS D 646 ASN D 652 ASN H 362 ASN H 480 ASN H 670 GLN H 747 GLN E 69 GLN E 382 HIS E 596 ASN E 604 HIS I 51 ASN I 71 GLN I 480 ASN I 645 ASN I 747 GLN F 51 ASN F 362 ASN F 480 ASN ** F 608 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 645 ASN F 670 GLN F 736 HIS J 69 GLN J 311 GLN J 382 HIS J 480 ASN J 596 ASN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7453 moved from start: 0.1720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 123480 Z= 0.168 Angle : 0.513 7.160 167560 Z= 0.276 Chirality : 0.043 0.246 18020 Planarity : 0.003 0.040 21980 Dihedral : 9.191 152.863 16998 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 3.61 % Allowed : 16.41 % Favored : 79.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.61 (0.07), residues: 15000 helix: 1.91 (0.06), residues: 6800 sheet: 0.85 (0.12), residues: 2040 loop : 0.30 (0.08), residues: 6160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 562 HIS 0.006 0.001 HIS O 604 PHE 0.016 0.001 PHE J 495 TYR 0.019 0.002 TYR N 315 ARG 0.007 0.000 ARG S 135 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2056 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 466 poor density : 1590 time to evaluate : 10.415 Fit side-chains revert: symmetry clash REVERT: A 579 MET cc_start: 0.8234 (tmm) cc_final: 0.7872 (tmm) REVERT: B 187 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.7688 (mtp85) REVERT: B 244 ASP cc_start: 0.7452 (OUTLIER) cc_final: 0.6781 (p0) REVERT: K 187 ARG cc_start: 0.8116 (OUTLIER) cc_final: 0.7663 (mtp85) REVERT: L 584 MET cc_start: 0.8350 (OUTLIER) cc_final: 0.8130 (mtp) REVERT: L 739 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.7087 (mm-30) REVERT: M 187 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7707 (mtp85) REVERT: M 512 MET cc_start: 0.8596 (mtt) cc_final: 0.8271 (mtt) REVERT: R 375 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7459 (mt-10) REVERT: R 579 MET cc_start: 0.8195 (tmm) cc_final: 0.7841 (tmm) REVERT: N 584 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.8200 (mtp) REVERT: N 739 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.7111 (mm-30) REVERT: S 407 ASP cc_start: 0.7783 (p0) cc_final: 0.7566 (p0) REVERT: S 662 MET cc_start: 0.8877 (mmm) cc_final: 0.8605 (mmm) REVERT: T 463 TYR cc_start: 0.8436 (t80) cc_final: 0.7886 (t80) REVERT: T 738 THR cc_start: 0.6220 (m) cc_final: 0.5914 (p) REVERT: C 45 LEU cc_start: 0.6649 (OUTLIER) cc_final: 0.6295 (mm) REVERT: C 704 LEU cc_start: 0.6590 (OUTLIER) cc_final: 0.6069 (mp) REVERT: G 463 TYR cc_start: 0.8375 (t80) cc_final: 0.7960 (t80) REVERT: G 470 ASN cc_start: 0.7526 (OUTLIER) cc_final: 0.7241 (t0) REVERT: G 727 TRP cc_start: 0.7633 (t-100) cc_final: 0.7384 (t60) REVERT: D 63 MET cc_start: 0.5739 (OUTLIER) cc_final: 0.4838 (mmp) REVERT: D 584 MET cc_start: 0.6748 (OUTLIER) cc_final: 0.6426 (ttm) REVERT: D 704 LEU cc_start: 0.6243 (OUTLIER) cc_final: 0.6036 (mp) REVERT: D 727 TRP cc_start: 0.5780 (t-100) cc_final: 0.5343 (t60) REVERT: H 512 MET cc_start: 0.7757 (mtt) cc_final: 0.7511 (mtt) REVERT: H 703 MET cc_start: 0.7423 (ttm) cc_final: 0.7173 (ttp) REVERT: E 449 GLU cc_start: 0.5368 (OUTLIER) cc_final: 0.4696 (tt0) REVERT: E 704 LEU cc_start: 0.6531 (OUTLIER) cc_final: 0.6168 (mp) REVERT: I 15 SER cc_start: 0.7520 (OUTLIER) cc_final: 0.7296 (p) REVERT: I 66 ARG cc_start: 0.7095 (mtp85) cc_final: 0.6851 (tpp-160) REVERT: F 15 SER cc_start: 0.7485 (OUTLIER) cc_final: 0.7264 (p) REVERT: F 548 LYS cc_start: 0.7099 (OUTLIER) cc_final: 0.6654 (mptm) REVERT: J 295 ILE cc_start: 0.5623 (OUTLIER) cc_final: 0.5366 (mp) REVERT: J 727 TRP cc_start: 0.6036 (t-100) cc_final: 0.5510 (t60) outliers start: 466 outliers final: 139 residues processed: 1944 average time/residue: 1.9004 time to fit residues: 5132.1226 Evaluate side-chains 1543 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 1383 time to evaluate : 10.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 53 SER Chi-restraints excluded: chain B residue 187 ARG Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 53 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 243 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 384 THR Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 67 ASP Chi-restraints excluded: chain P residue 187 ARG Chi-restraints excluded: chain P residue 199 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 243 THR Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 755 THR Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 199 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 243 THR Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 466 LYS Chi-restraints excluded: chain L residue 584 MET Chi-restraints excluded: chain L residue 739 GLU Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 53 SER Chi-restraints excluded: chain Q residue 67 ASP Chi-restraints excluded: chain Q residue 199 SER Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 384 THR Chi-restraints excluded: chain Q residue 466 LYS Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 53 SER Chi-restraints excluded: chain M residue 187 ARG Chi-restraints excluded: chain M residue 199 SER Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 243 THR Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 53 SER Chi-restraints excluded: chain R residue 199 SER Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 243 THR Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 375 GLU Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 530 MET Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 53 SER Chi-restraints excluded: chain N residue 67 ASP Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 243 THR Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 466 LYS Chi-restraints excluded: chain N residue 584 MET Chi-restraints excluded: chain N residue 739 GLU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 15 SER Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 243 THR Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 530 MET Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 600 SER Chi-restraints excluded: chain O residue 612 LYS Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 693 SER Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 471 ASP Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 704 LEU Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 470 ASN Chi-restraints excluded: chain G residue 636 ASP Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 584 MET Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 199 SER Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 693 SER Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 449 GLU Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 15 SER Chi-restraints excluded: chain I residue 104 ASN Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 693 SER Chi-restraints excluded: chain F residue 15 SER Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 296 LYS Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 548 LYS Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 153 HIS Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 421 THR Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 757 optimal weight: 7.9990 chunk 422 optimal weight: 4.9990 chunk 1133 optimal weight: 6.9990 chunk 927 optimal weight: 40.0000 chunk 375 optimal weight: 10.0000 chunk 1364 optimal weight: 20.0000 chunk 1474 optimal weight: 0.2980 chunk 1215 optimal weight: 20.0000 chunk 1353 optimal weight: 10.0000 chunk 465 optimal weight: 9.9990 chunk 1094 optimal weight: 6.9990 overall best weight: 5.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 480 ASN A 565 HIS A 607 ASN B 480 ASN K 69 GLN K 178 HIS K 480 ASN P 480 ASN P 565 HIS L 480 ASN L 565 HIS Q 69 GLN Q 480 ASN M 480 ASN M 565 HIS R 480 ASN R 607 ASN N 480 ASN N 565 HIS S 480 ASN O 51 ASN O 382 HIS O 409 ASN O 470 ASN T 51 ASN T 480 ASN T 684 GLN C 719 HIS G 69 GLN G 480 ASN G 670 GLN D 401 ASN H 51 ASN H 480 ASN H 645 ASN H 646 ASN H 670 GLN E 51 ASN E 222 GLN E 334 GLN E 401 ASN I 71 GLN I 222 GLN I 480 ASN I 670 GLN ** I 747 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 69 GLN F 222 GLN F 480 ASN F 670 GLN J 51 ASN J 311 GLN J 382 HIS J 470 ASN J 604 HIS Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7526 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 123480 Z= 0.329 Angle : 0.622 7.412 167560 Z= 0.337 Chirality : 0.048 0.225 18020 Planarity : 0.005 0.065 21980 Dihedral : 9.010 152.760 16927 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 3.71 % Allowed : 16.62 % Favored : 79.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.44 (0.07), residues: 15000 helix: 1.72 (0.06), residues: 6840 sheet: 0.73 (0.12), residues: 1860 loop : 0.29 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP L 157 HIS 0.008 0.002 HIS L 418 PHE 0.019 0.002 PHE R 356 TYR 0.028 0.002 TYR S 669 ARG 0.008 0.001 ARG S 135 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1913 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 1435 time to evaluate : 10.469 Fit side-chains revert: symmetry clash REVERT: A 187 ARG cc_start: 0.8283 (OUTLIER) cc_final: 0.8047 (mtp85) REVERT: A 244 ASP cc_start: 0.7502 (OUTLIER) cc_final: 0.6974 (p0) REVERT: A 482 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7262 (mp0) REVERT: A 579 MET cc_start: 0.8198 (tmm) cc_final: 0.7836 (tmm) REVERT: A 683 ASP cc_start: 0.7416 (OUTLIER) cc_final: 0.6822 (p0) REVERT: B 187 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.7886 (mtp85) REVERT: B 244 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.6858 (p0) REVERT: B 449 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7957 (tt0) REVERT: B 482 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7431 (mp0) REVERT: B 579 MET cc_start: 0.8167 (OUTLIER) cc_final: 0.7657 (tmm) REVERT: K 187 ARG cc_start: 0.8180 (OUTLIER) cc_final: 0.7723 (mtp85) REVERT: K 449 GLU cc_start: 0.8297 (OUTLIER) cc_final: 0.7946 (tt0) REVERT: K 482 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7412 (mp0) REVERT: P 449 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7910 (tt0) REVERT: P 482 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7410 (mp0) REVERT: P 683 ASP cc_start: 0.7687 (OUTLIER) cc_final: 0.7405 (p0) REVERT: L 449 GLU cc_start: 0.8258 (OUTLIER) cc_final: 0.7902 (tt0) REVERT: L 482 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7412 (mp0) REVERT: Q 187 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7749 (mtp85) REVERT: Q 449 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.7956 (tt0) REVERT: Q 482 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7427 (mp0) REVERT: Q 683 ASP cc_start: 0.7327 (OUTLIER) cc_final: 0.6726 (p0) REVERT: Q 739 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.7127 (mm-30) REVERT: M 187 ARG cc_start: 0.8268 (OUTLIER) cc_final: 0.7907 (mtp85) REVERT: M 449 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7959 (tt0) REVERT: M 482 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7404 (mp0) REVERT: M 512 MET cc_start: 0.8639 (mtt) cc_final: 0.8327 (mtt) REVERT: M 683 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7436 (p0) REVERT: R 187 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.8041 (mtp85) REVERT: R 482 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7198 (mp0) REVERT: R 683 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.6858 (p0) REVERT: N 288 LYS cc_start: 0.8456 (OUTLIER) cc_final: 0.8250 (ptpp) REVERT: N 482 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7363 (mp0) REVERT: S 288 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.8265 (ptpp) REVERT: S 407 ASP cc_start: 0.7810 (p0) cc_final: 0.7608 (p0) REVERT: S 482 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7379 (mp0) REVERT: S 683 ASP cc_start: 0.7408 (OUTLIER) cc_final: 0.6834 (p0) REVERT: S 704 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8867 (mp) REVERT: O 85 ASP cc_start: 0.5600 (OUTLIER) cc_final: 0.5262 (m-30) REVERT: T 463 TYR cc_start: 0.8441 (t80) cc_final: 0.7958 (t80) REVERT: T 467 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6794 (mm-30) REVERT: T 482 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.6938 (mp0) REVERT: T 738 THR cc_start: 0.6350 (m) cc_final: 0.5993 (p) REVERT: C 45 LEU cc_start: 0.6710 (OUTLIER) cc_final: 0.6292 (mm) REVERT: C 63 MET cc_start: 0.5792 (OUTLIER) cc_final: 0.5253 (mmp) REVERT: C 366 MET cc_start: 0.6833 (mmt) cc_final: 0.6612 (mmt) REVERT: C 477 LYS cc_start: 0.7167 (OUTLIER) cc_final: 0.6878 (ttpp) REVERT: C 584 MET cc_start: 0.6782 (OUTLIER) cc_final: 0.5557 (ttm) REVERT: G 470 ASN cc_start: 0.7586 (OUTLIER) cc_final: 0.7376 (t0) REVERT: G 482 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7378 (mp0) REVERT: G 727 TRP cc_start: 0.7665 (t-100) cc_final: 0.7401 (t60) REVERT: D 63 MET cc_start: 0.5731 (OUTLIER) cc_final: 0.4880 (mmp) REVERT: D 704 LEU cc_start: 0.6494 (OUTLIER) cc_final: 0.6168 (mp) REVERT: H 211 GLU cc_start: 0.6855 (OUTLIER) cc_final: 0.6654 (mp0) REVERT: H 482 GLU cc_start: 0.7651 (OUTLIER) cc_final: 0.7193 (mp0) REVERT: H 512 MET cc_start: 0.7924 (mtt) cc_final: 0.7632 (mtt) REVERT: H 738 THR cc_start: 0.6533 (m) cc_final: 0.6072 (t) REVERT: E 63 MET cc_start: 0.5611 (OUTLIER) cc_final: 0.5148 (mmt) REVERT: E 259 GLU cc_start: 0.6135 (OUTLIER) cc_final: 0.5500 (tp30) REVERT: E 295 ILE cc_start: 0.5629 (OUTLIER) cc_final: 0.5323 (mp) REVERT: E 308 LYS cc_start: 0.4924 (OUTLIER) cc_final: 0.4504 (mttm) REVERT: E 704 LEU cc_start: 0.6666 (OUTLIER) cc_final: 0.6156 (mp) REVERT: I 15 SER cc_start: 0.7623 (OUTLIER) cc_final: 0.7328 (p) REVERT: F 15 SER cc_start: 0.7528 (OUTLIER) cc_final: 0.7257 (p) REVERT: F 482 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7359 (mp0) REVERT: J 85 ASP cc_start: 0.5711 (OUTLIER) cc_final: 0.5314 (m-30) REVERT: J 295 ILE cc_start: 0.5679 (OUTLIER) cc_final: 0.5436 (mp) REVERT: J 727 TRP cc_start: 0.5961 (t-100) cc_final: 0.5436 (t60) outliers start: 478 outliers final: 178 residues processed: 1786 average time/residue: 1.9290 time to fit residues: 4767.0206 Evaluate side-chains 1584 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1348 time to evaluate : 10.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 53 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 187 ARG Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 111 GLU Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 384 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 530 MET Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 243 THR Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain P residue 755 THR Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 53 SER Chi-restraints excluded: chain Q residue 67 ASP Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 384 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 530 MET Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 53 SER Chi-restraints excluded: chain M residue 67 ASP Chi-restraints excluded: chain M residue 187 ARG Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 489 THR Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 53 SER Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 530 MET Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 53 SER Chi-restraints excluded: chain N residue 67 ASP Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 288 LYS Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 517 LYS Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 53 SER Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 288 LYS Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 551 ASP Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 612 LYS Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 104 ASN Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 482 GLU Chi-restraints excluded: chain T residue 712 ASP Chi-restraints excluded: chain T residue 721 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 471 ASP Chi-restraints excluded: chain C residue 477 LYS Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 584 MET Chi-restraints excluded: chain C residue 612 LYS Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 714 ASN Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 169 THR Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 259 GLU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 470 ASN Chi-restraints excluded: chain G residue 482 GLU Chi-restraints excluded: chain G residue 551 ASP Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 636 ASP Chi-restraints excluded: chain G residue 686 MET Chi-restraints excluded: chain G residue 695 ILE Chi-restraints excluded: chain G residue 712 ASP Chi-restraints excluded: chain G residue 739 GLU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 308 LYS Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 619 VAL Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 741 THR Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 211 GLU Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 530 MET Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain H residue 686 MET Chi-restraints excluded: chain H residue 695 ILE Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 259 GLU Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 308 LYS Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 600 SER Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 15 SER Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 243 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 530 MET Chi-restraints excluded: chain I residue 695 ILE Chi-restraints excluded: chain F residue 15 SER Chi-restraints excluded: chain F residue 148 LYS Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 296 LYS Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 530 MET Chi-restraints excluded: chain F residue 695 ILE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 469 LEU Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 501 GLU Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 703 MET Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1348 optimal weight: 30.0000 chunk 1025 optimal weight: 0.9980 chunk 708 optimal weight: 1.9990 chunk 151 optimal weight: 10.0000 chunk 651 optimal weight: 0.2980 chunk 916 optimal weight: 20.0000 chunk 1369 optimal weight: 30.0000 chunk 1449 optimal weight: 10.0000 chunk 715 optimal weight: 6.9990 chunk 1297 optimal weight: 20.0000 chunk 390 optimal weight: 10.0000 overall best weight: 4.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 HIS A 480 ASN B 69 GLN B 480 ASN B 565 HIS K 480 ASN P 480 ASN L 480 ASN Q 480 ASN M 69 GLN M 480 ASN R 69 GLN R 80 HIS R 480 ASN N 80 HIS N 480 ASN S 80 HIS S 480 ASN O 80 HIS O 401 ASN O 470 ASN T 480 ASN T 684 GLN T 747 GLN C 104 ASN G 480 ASN G 646 ASN D 80 HIS D 382 HIS H 222 GLN H 646 ASN E 178 HIS E 222 GLN E 382 HIS I 203 HIS I 646 ASN ** I 747 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 153 HIS F 480 ASN F 646 ASN J 311 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7513 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 123480 Z= 0.254 Angle : 0.569 7.588 167560 Z= 0.308 Chirality : 0.045 0.240 18020 Planarity : 0.004 0.063 21980 Dihedral : 8.870 152.010 16902 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 3.55 % Allowed : 16.84 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.07), residues: 15000 helix: 1.77 (0.06), residues: 6840 sheet: 0.59 (0.12), residues: 1860 loop : 0.26 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP S 157 HIS 0.008 0.001 HIS B 418 PHE 0.017 0.002 PHE A 356 TYR 0.025 0.002 TYR S 669 ARG 0.007 0.001 ARG T 331 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1901 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 1443 time to evaluate : 10.525 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 187 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.8023 (mtp85) REVERT: A 449 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7925 (tt0) REVERT: A 482 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7118 (mp0) REVERT: A 579 MET cc_start: 0.8171 (tmm) cc_final: 0.7861 (tmm) REVERT: A 683 ASP cc_start: 0.7357 (OUTLIER) cc_final: 0.6763 (p0) REVERT: B 244 ASP cc_start: 0.7561 (OUTLIER) cc_final: 0.6853 (p0) REVERT: B 482 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7437 (mp0) REVERT: B 579 MET cc_start: 0.8169 (OUTLIER) cc_final: 0.7633 (tmm) REVERT: B 683 ASP cc_start: 0.7677 (OUTLIER) cc_final: 0.7425 (p0) REVERT: K 187 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7716 (mtp85) REVERT: K 449 GLU cc_start: 0.8288 (OUTLIER) cc_final: 0.7928 (tt0) REVERT: K 482 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7397 (mp0) REVERT: K 683 ASP cc_start: 0.7399 (OUTLIER) cc_final: 0.6782 (p0) REVERT: K 704 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8917 (mp) REVERT: K 739 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7146 (mm-30) REVERT: P 449 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7879 (tt0) REVERT: P 683 ASP cc_start: 0.7700 (OUTLIER) cc_final: 0.7401 (p0) REVERT: L 449 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7886 (tt0) REVERT: L 482 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7396 (mp0) REVERT: L 683 ASP cc_start: 0.7718 (OUTLIER) cc_final: 0.7359 (p0) REVERT: Q 187 ARG cc_start: 0.8189 (OUTLIER) cc_final: 0.7732 (mtp85) REVERT: Q 449 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.7934 (tt0) REVERT: Q 482 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7420 (mp0) REVERT: Q 683 ASP cc_start: 0.7326 (OUTLIER) cc_final: 0.6712 (p0) REVERT: Q 704 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8907 (mp) REVERT: Q 739 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.7124 (mm-30) REVERT: M 244 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.6881 (p0) REVERT: M 482 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7423 (mp0) REVERT: M 683 ASP cc_start: 0.7745 (OUTLIER) cc_final: 0.7455 (p0) REVERT: R 187 ARG cc_start: 0.8273 (OUTLIER) cc_final: 0.8019 (mtp85) REVERT: R 244 ASP cc_start: 0.7484 (OUTLIER) cc_final: 0.7104 (p0) REVERT: R 449 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7929 (tt0) REVERT: R 482 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: R 683 ASP cc_start: 0.7386 (OUTLIER) cc_final: 0.6817 (p0) REVERT: N 244 ASP cc_start: 0.7544 (OUTLIER) cc_final: 0.7288 (p0) REVERT: N 482 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7304 (mp0) REVERT: N 704 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8848 (mp) REVERT: S 244 ASP cc_start: 0.7506 (OUTLIER) cc_final: 0.7215 (p0) REVERT: S 407 ASP cc_start: 0.7773 (p0) cc_final: 0.7565 (p0) REVERT: S 482 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7348 (mp0) REVERT: S 683 ASP cc_start: 0.7350 (OUTLIER) cc_final: 0.6745 (p0) REVERT: S 704 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8843 (mp) REVERT: O 85 ASP cc_start: 0.5537 (OUTLIER) cc_final: 0.5170 (m-30) REVERT: T 463 TYR cc_start: 0.8396 (t80) cc_final: 0.7863 (t80) REVERT: T 482 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.6955 (mp0) REVERT: T 672 ILE cc_start: 0.6591 (OUTLIER) cc_final: 0.6181 (mt) REVERT: T 738 THR cc_start: 0.6442 (m) cc_final: 0.6083 (p) REVERT: C 45 LEU cc_start: 0.6708 (OUTLIER) cc_final: 0.6320 (mm) REVERT: C 63 MET cc_start: 0.5686 (OUTLIER) cc_final: 0.5184 (mmt) REVERT: C 361 ARG cc_start: 0.5923 (OUTLIER) cc_final: 0.5678 (mtm-85) REVERT: C 477 LYS cc_start: 0.7183 (OUTLIER) cc_final: 0.6881 (ttpp) REVERT: C 584 MET cc_start: 0.6730 (OUTLIER) cc_final: 0.5444 (ttm) REVERT: G 727 TRP cc_start: 0.7653 (t-100) cc_final: 0.7402 (t60) REVERT: G 738 THR cc_start: 0.6398 (OUTLIER) cc_final: 0.6185 (p) REVERT: D 63 MET cc_start: 0.5673 (OUTLIER) cc_final: 0.4899 (mmp) REVERT: D 126 ARG cc_start: 0.7312 (OUTLIER) cc_final: 0.6364 (mtt90) REVERT: D 193 GLU cc_start: 0.4863 (OUTLIER) cc_final: 0.4662 (tp30) REVERT: D 504 MET cc_start: 0.6141 (mtp) cc_final: 0.5933 (mtp) REVERT: D 704 LEU cc_start: 0.6555 (OUTLIER) cc_final: 0.6236 (mp) REVERT: H 482 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7234 (mp0) REVERT: H 512 MET cc_start: 0.7912 (mtt) cc_final: 0.7664 (mtt) REVERT: H 727 TRP cc_start: 0.7655 (t-100) cc_final: 0.7352 (t60) REVERT: H 738 THR cc_start: 0.6591 (m) cc_final: 0.6181 (p) REVERT: E 295 ILE cc_start: 0.5828 (OUTLIER) cc_final: 0.5500 (mp) REVERT: E 308 LYS cc_start: 0.4955 (OUTLIER) cc_final: 0.4539 (mttm) REVERT: E 704 LEU cc_start: 0.6652 (OUTLIER) cc_final: 0.6217 (mp) REVERT: E 705 LEU cc_start: 0.6663 (OUTLIER) cc_final: 0.6458 (mt) REVERT: E 727 TRP cc_start: 0.5995 (t-100) cc_final: 0.5432 (t60) REVERT: I 15 SER cc_start: 0.7503 (OUTLIER) cc_final: 0.7279 (p) REVERT: I 482 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7322 (mp0) REVERT: F 15 SER cc_start: 0.7503 (OUTLIER) cc_final: 0.7238 (p) REVERT: F 482 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7313 (mp0) REVERT: F 727 TRP cc_start: 0.7689 (t-100) cc_final: 0.7305 (t60) REVERT: J 85 ASP cc_start: 0.5654 (OUTLIER) cc_final: 0.5227 (m-30) REVERT: J 530 MET cc_start: 0.5460 (ttm) cc_final: 0.5229 (ttm) outliers start: 458 outliers final: 189 residues processed: 1781 average time/residue: 1.9504 time to fit residues: 4811.8600 Evaluate side-chains 1607 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1355 time to evaluate : 10.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 384 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 517 LYS Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 704 LEU Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain P residue 755 THR Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 67 ASP Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 384 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 466 LYS Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 517 LYS Chi-restraints excluded: chain Q residue 530 MET Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 67 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 517 LYS Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 244 ASP Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 67 ASP Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 295 ILE Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 551 ASP Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 612 LYS Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 482 GLU Chi-restraints excluded: chain T residue 672 ILE Chi-restraints excluded: chain T residue 683 ASP Chi-restraints excluded: chain T residue 712 ASP Chi-restraints excluded: chain T residue 721 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 477 LYS Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 584 MET Chi-restraints excluded: chain C residue 612 LYS Chi-restraints excluded: chain C residue 657 GLN Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 169 THR Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 296 LYS Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 712 ASP Chi-restraints excluded: chain G residue 738 THR Chi-restraints excluded: chain G residue 739 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 126 ARG Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 308 LYS Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 308 LYS Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 552 THR Chi-restraints excluded: chain E residue 600 SER Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 703 MET Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 15 SER Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 243 THR Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 530 MET Chi-restraints excluded: chain I residue 608 ASN Chi-restraints excluded: chain I residue 683 ASP Chi-restraints excluded: chain F residue 15 SER Chi-restraints excluded: chain F residue 148 LYS Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 296 LYS Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 695 ILE Chi-restraints excluded: chain F residue 712 ASP Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 421 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 501 GLU Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 703 MET Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 751 MET Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1207 optimal weight: 20.0000 chunk 823 optimal weight: 10.0000 chunk 21 optimal weight: 10.0000 chunk 1079 optimal weight: 30.0000 chunk 598 optimal weight: 0.8980 chunk 1237 optimal weight: 0.0010 chunk 1002 optimal weight: 9.9990 chunk 1 optimal weight: 6.9990 chunk 740 optimal weight: 5.9990 chunk 1301 optimal weight: 10.0000 chunk 365 optimal weight: 0.9980 overall best weight: 2.9790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 480 ASN B 480 ASN K 480 ASN P 480 ASN L 480 ASN Q 480 ASN M 480 ASN R 480 ASN N 311 GLN N 480 ASN S 480 ASN O 470 ASN T 480 ASN T 684 GLN C 670 GLN G 480 ASN G 646 ASN D 382 HIS H 684 GLN E 222 GLN I 255 HIS I 646 ASN F 480 ASN F 646 ASN J 311 GLN J 470 ASN J 670 GLN J 736 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.2524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 123480 Z= 0.211 Angle : 0.537 7.941 167560 Z= 0.290 Chirality : 0.044 0.200 18020 Planarity : 0.004 0.061 21980 Dihedral : 8.701 151.828 16893 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 3.15 % Allowed : 17.70 % Favored : 79.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.46 (0.07), residues: 15000 helix: 1.87 (0.06), residues: 6840 sheet: 0.48 (0.11), residues: 2040 loop : 0.21 (0.08), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP J 474 HIS 0.007 0.001 HIS S 418 PHE 0.022 0.002 PHE D 297 TYR 0.023 0.002 TYR B 669 ARG 0.010 0.000 ARG D 66 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1832 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 1426 time to evaluate : 10.413 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 187 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.8012 (mtp85) REVERT: A 244 ASP cc_start: 0.7514 (OUTLIER) cc_final: 0.7089 (p0) REVERT: A 449 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7918 (tt0) REVERT: A 482 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7116 (mp0) REVERT: A 579 MET cc_start: 0.8186 (tmm) cc_final: 0.7904 (tmm) REVERT: A 683 ASP cc_start: 0.7328 (OUTLIER) cc_final: 0.6741 (p0) REVERT: B 244 ASP cc_start: 0.7540 (OUTLIER) cc_final: 0.6850 (p0) REVERT: B 482 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7434 (mp0) REVERT: B 579 MET cc_start: 0.8149 (OUTLIER) cc_final: 0.7625 (tmm) REVERT: B 683 ASP cc_start: 0.7679 (OUTLIER) cc_final: 0.7406 (p0) REVERT: K 187 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.7710 (mtp85) REVERT: K 449 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7910 (tt0) REVERT: K 482 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7402 (mp0) REVERT: K 683 ASP cc_start: 0.7370 (OUTLIER) cc_final: 0.6760 (p0) REVERT: K 704 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8885 (mp) REVERT: K 739 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7141 (mm-30) REVERT: P 259 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7859 (tt0) REVERT: P 449 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7872 (tt0) REVERT: P 482 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7339 (mp0) REVERT: P 683 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7392 (p0) REVERT: L 259 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7835 (tt0) REVERT: L 449 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7870 (tt0) REVERT: L 482 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7403 (mp0) REVERT: L 683 ASP cc_start: 0.7715 (OUTLIER) cc_final: 0.7350 (p0) REVERT: Q 187 ARG cc_start: 0.8192 (OUTLIER) cc_final: 0.7739 (mtp85) REVERT: Q 449 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7916 (tt0) REVERT: Q 482 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7418 (mp0) REVERT: Q 683 ASP cc_start: 0.7306 (OUTLIER) cc_final: 0.6693 (p0) REVERT: Q 704 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8898 (mp) REVERT: Q 739 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.7123 (mm-30) REVERT: M 244 ASP cc_start: 0.7574 (OUTLIER) cc_final: 0.6884 (p0) REVERT: M 482 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7431 (mp0) REVERT: M 683 ASP cc_start: 0.7725 (OUTLIER) cc_final: 0.7429 (p0) REVERT: R 187 ARG cc_start: 0.8264 (OUTLIER) cc_final: 0.8008 (mtp85) REVERT: R 244 ASP cc_start: 0.7497 (OUTLIER) cc_final: 0.7091 (p0) REVERT: R 449 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7917 (tt0) REVERT: R 482 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7149 (mp0) REVERT: R 683 ASP cc_start: 0.7353 (OUTLIER) cc_final: 0.6797 (p0) REVERT: N 244 ASP cc_start: 0.7547 (OUTLIER) cc_final: 0.7252 (p0) REVERT: N 482 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7293 (mp0) REVERT: N 662 MET cc_start: 0.8884 (mmm) cc_final: 0.8581 (mmm) REVERT: N 704 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8828 (mp) REVERT: S 183 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7272 (tp30) REVERT: S 244 ASP cc_start: 0.7543 (OUTLIER) cc_final: 0.7273 (p0) REVERT: S 482 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7338 (mp0) REVERT: S 704 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8818 (mp) REVERT: O 2 ARG cc_start: 0.7144 (OUTLIER) cc_final: 0.6526 (ttm110) REVERT: O 85 ASP cc_start: 0.5537 (OUTLIER) cc_final: 0.5125 (m-30) REVERT: O 183 GLU cc_start: 0.6235 (OUTLIER) cc_final: 0.5732 (tm-30) REVERT: O 530 MET cc_start: 0.5368 (ttm) cc_final: 0.5014 (ttm) REVERT: O 584 MET cc_start: 0.6726 (OUTLIER) cc_final: 0.6241 (mtt) REVERT: T 463 TYR cc_start: 0.8388 (t80) cc_final: 0.7827 (t80) REVERT: T 467 GLU cc_start: 0.7360 (OUTLIER) cc_final: 0.7030 (mt-10) REVERT: T 482 GLU cc_start: 0.7634 (OUTLIER) cc_final: 0.6981 (mp0) REVERT: T 672 ILE cc_start: 0.6575 (OUTLIER) cc_final: 0.6151 (mt) REVERT: T 694 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7339 (mm) REVERT: T 738 THR cc_start: 0.6451 (m) cc_final: 0.6066 (p) REVERT: C 45 LEU cc_start: 0.6639 (OUTLIER) cc_final: 0.6237 (mm) REVERT: C 361 ARG cc_start: 0.5869 (OUTLIER) cc_final: 0.5642 (mtm-85) REVERT: C 477 LYS cc_start: 0.7162 (OUTLIER) cc_final: 0.6847 (ttpp) REVERT: C 584 MET cc_start: 0.6693 (OUTLIER) cc_final: 0.5416 (ttm) REVERT: C 704 LEU cc_start: 0.6575 (OUTLIER) cc_final: 0.6116 (mp) REVERT: C 744 ILE cc_start: 0.4924 (mp) cc_final: 0.4654 (mt) REVERT: G 727 TRP cc_start: 0.7638 (t-100) cc_final: 0.7383 (t60) REVERT: D 63 MET cc_start: 0.5582 (OUTLIER) cc_final: 0.4908 (mmp) REVERT: D 638 MET cc_start: 0.6106 (ttm) cc_final: 0.5814 (mtt) REVERT: D 704 LEU cc_start: 0.6567 (OUTLIER) cc_final: 0.6257 (mp) REVERT: D 705 LEU cc_start: 0.6629 (OUTLIER) cc_final: 0.6067 (tp) REVERT: H 512 MET cc_start: 0.7881 (mtt) cc_final: 0.7665 (mtt) REVERT: H 727 TRP cc_start: 0.7642 (t-100) cc_final: 0.7356 (t60) REVERT: H 738 THR cc_start: 0.6550 (m) cc_final: 0.6149 (p) REVERT: E 295 ILE cc_start: 0.5846 (OUTLIER) cc_final: 0.5541 (mp) REVERT: E 308 LYS cc_start: 0.4963 (OUTLIER) cc_final: 0.4531 (mttm) REVERT: E 584 MET cc_start: 0.6694 (mtt) cc_final: 0.6487 (mmm) REVERT: E 704 LEU cc_start: 0.6657 (OUTLIER) cc_final: 0.6234 (mp) REVERT: E 705 LEU cc_start: 0.6667 (OUTLIER) cc_final: 0.6429 (mt) REVERT: E 727 TRP cc_start: 0.5950 (t-100) cc_final: 0.5425 (t60) REVERT: I 121 ASP cc_start: 0.6389 (OUTLIER) cc_final: 0.6183 (t70) REVERT: I 482 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7300 (mp0) REVERT: F 482 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7329 (mp0) REVERT: F 727 TRP cc_start: 0.7686 (t-100) cc_final: 0.7318 (t60) REVERT: J 85 ASP cc_start: 0.5634 (OUTLIER) cc_final: 0.5191 (m-30) REVERT: J 374 ASN cc_start: 0.5177 (t0) cc_final: 0.4859 (t0) REVERT: J 530 MET cc_start: 0.5428 (ttm) cc_final: 0.5203 (ttm) REVERT: J 704 LEU cc_start: 0.6570 (OUTLIER) cc_final: 0.6149 (mp) outliers start: 406 outliers final: 177 residues processed: 1731 average time/residue: 1.9255 time to fit residues: 4609.7410 Evaluate side-chains 1601 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1355 time to evaluate : 10.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 384 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 704 LEU Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 259 GLU Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 581 LEU Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain P residue 755 THR Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 259 GLU Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 67 ASP Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 384 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 466 LYS Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 530 MET Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 67 ASP Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 517 LYS Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 244 ASP Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 517 LYS Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 2 ARG Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 183 GLU Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 282 ILE Chi-restraints excluded: chain O residue 295 ILE Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 551 ASP Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 703 MET Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 183 GLU Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 482 GLU Chi-restraints excluded: chain T residue 672 ILE Chi-restraints excluded: chain T residue 683 ASP Chi-restraints excluded: chain T residue 694 ILE Chi-restraints excluded: chain T residue 718 ILE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 477 LYS Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 584 MET Chi-restraints excluded: chain C residue 612 LYS Chi-restraints excluded: chain C residue 657 GLN Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 704 LEU Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 712 ASP Chi-restraints excluded: chain G residue 739 GLU Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 308 LYS Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain H residue 104 ASN Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain H residue 695 ILE Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 308 LYS Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 466 LYS Chi-restraints excluded: chain E residue 472 ASP Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 552 THR Chi-restraints excluded: chain E residue 600 SER Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 683 ASP Chi-restraints excluded: chain I residue 704 LEU Chi-restraints excluded: chain F residue 148 LYS Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 712 ASP Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 703 MET Chi-restraints excluded: chain J residue 704 LEU Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 751 MET Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 487 optimal weight: 1.9990 chunk 1305 optimal weight: 7.9990 chunk 286 optimal weight: 0.0870 chunk 851 optimal weight: 8.9990 chunk 357 optimal weight: 1.9990 chunk 1451 optimal weight: 9.9990 chunk 1204 optimal weight: 20.0000 chunk 671 optimal weight: 7.9990 chunk 120 optimal weight: 2.9990 chunk 480 optimal weight: 2.9990 chunk 761 optimal weight: 20.0000 overall best weight: 2.0166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 480 ASN B 480 ASN K 480 ASN P 480 ASN L 480 ASN L 643 GLN Q 480 ASN M 480 ASN R 480 ASN R 607 ASN N 311 GLN N 480 ASN S 480 ASN O 470 ASN O 670 GLN T 153 HIS T 222 GLN T 480 ASN T 747 GLN C 670 GLN G 255 HIS G 480 ASN G 646 ASN D 382 HIS H 153 HIS H 607 ASN E 670 GLN I 607 ASN I 646 ASN I 747 GLN F 480 ASN J 470 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.2611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 123480 Z= 0.169 Angle : 0.503 9.319 167560 Z= 0.270 Chirality : 0.043 0.202 18020 Planarity : 0.003 0.065 21980 Dihedral : 8.536 153.337 16889 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 2.88 % Allowed : 18.17 % Favored : 78.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.58 (0.07), residues: 15000 helix: 2.01 (0.06), residues: 6840 sheet: 0.44 (0.11), residues: 2040 loop : 0.26 (0.08), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP E 474 HIS 0.006 0.001 HIS S 418 PHE 0.013 0.001 PHE R 356 TYR 0.020 0.002 TYR Q 669 ARG 0.009 0.000 ARG F 331 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1819 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 1447 time to evaluate : 10.567 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 187 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.8018 (mtp85) REVERT: A 482 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7099 (mp0) REVERT: A 579 MET cc_start: 0.8199 (tmm) cc_final: 0.7945 (tmm) REVERT: A 683 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.6706 (p0) REVERT: B 187 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7724 (mtp85) REVERT: B 244 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.6866 (p0) REVERT: B 449 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7890 (tt0) REVERT: B 482 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7440 (mp0) REVERT: B 579 MET cc_start: 0.8149 (OUTLIER) cc_final: 0.7612 (tmm) REVERT: B 683 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7391 (p0) REVERT: K 187 ARG cc_start: 0.8142 (OUTLIER) cc_final: 0.7700 (mtp85) REVERT: K 259 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7856 (tt0) REVERT: K 449 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7884 (tt0) REVERT: K 482 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7387 (mp0) REVERT: K 683 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.6717 (p0) REVERT: K 704 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8860 (mp) REVERT: P 259 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7840 (tt0) REVERT: P 449 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7850 (tt0) REVERT: P 482 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7329 (mp0) REVERT: L 259 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7841 (tt0) REVERT: L 449 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7852 (tt0) REVERT: L 482 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7383 (mp0) REVERT: L 683 ASP cc_start: 0.7714 (OUTLIER) cc_final: 0.7337 (p0) REVERT: Q 183 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7214 (tp30) REVERT: Q 187 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7738 (mtp85) REVERT: Q 482 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7414 (mp0) REVERT: Q 683 ASP cc_start: 0.7302 (OUTLIER) cc_final: 0.6696 (p0) REVERT: Q 704 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8871 (mp) REVERT: Q 739 GLU cc_start: 0.7326 (OUTLIER) cc_final: 0.7120 (mm-30) REVERT: M 187 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.7719 (mtp85) REVERT: M 244 ASP cc_start: 0.7553 (OUTLIER) cc_final: 0.6875 (p0) REVERT: M 449 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7888 (tt0) REVERT: M 482 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7400 (mp0) REVERT: M 683 ASP cc_start: 0.7706 (OUTLIER) cc_final: 0.7381 (p0) REVERT: R 187 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.8016 (mtp85) REVERT: R 482 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7144 (mp0) REVERT: R 683 ASP cc_start: 0.7295 (OUTLIER) cc_final: 0.6745 (p0) REVERT: N 183 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7267 (tp30) REVERT: N 259 GLU cc_start: 0.8134 (OUTLIER) cc_final: 0.7854 (tt0) REVERT: N 482 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.7295 (mp0) REVERT: N 704 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8847 (mp) REVERT: S 183 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7250 (tp30) REVERT: S 482 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7324 (mp0) REVERT: S 683 ASP cc_start: 0.7279 (OUTLIER) cc_final: 0.6682 (p0) REVERT: S 704 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8872 (mp) REVERT: O 2 ARG cc_start: 0.7155 (OUTLIER) cc_final: 0.6524 (ttm110) REVERT: O 85 ASP cc_start: 0.5501 (OUTLIER) cc_final: 0.5089 (m-30) REVERT: O 183 GLU cc_start: 0.6211 (OUTLIER) cc_final: 0.5688 (tm-30) REVERT: O 530 MET cc_start: 0.5323 (ttm) cc_final: 0.4975 (ttm) REVERT: T 259 GLU cc_start: 0.6631 (OUTLIER) cc_final: 0.6390 (tm-30) REVERT: T 463 TYR cc_start: 0.8380 (t80) cc_final: 0.7743 (t80) REVERT: T 467 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.7025 (mt-10) REVERT: T 672 ILE cc_start: 0.6515 (OUTLIER) cc_final: 0.6101 (mt) REVERT: T 738 THR cc_start: 0.6387 (m) cc_final: 0.6039 (p) REVERT: C 45 LEU cc_start: 0.6639 (OUTLIER) cc_final: 0.6286 (mm) REVERT: C 259 GLU cc_start: 0.5884 (OUTLIER) cc_final: 0.5422 (tm-30) REVERT: C 361 ARG cc_start: 0.5825 (OUTLIER) cc_final: 0.5603 (mtm-85) REVERT: C 477 LYS cc_start: 0.7136 (OUTLIER) cc_final: 0.6836 (ttpp) REVERT: C 704 LEU cc_start: 0.6489 (OUTLIER) cc_final: 0.6052 (mp) REVERT: G 727 TRP cc_start: 0.7642 (t-100) cc_final: 0.7357 (t60) REVERT: D 63 MET cc_start: 0.5566 (OUTLIER) cc_final: 0.4972 (mmp) REVERT: D 85 ASP cc_start: 0.5499 (OUTLIER) cc_final: 0.5065 (m-30) REVERT: D 308 LYS cc_start: 0.4915 (OUTLIER) cc_final: 0.4557 (mtmt) REVERT: D 704 LEU cc_start: 0.6615 (OUTLIER) cc_final: 0.6329 (mp) REVERT: D 705 LEU cc_start: 0.6580 (OUTLIER) cc_final: 0.6042 (tp) REVERT: H 34 GLU cc_start: 0.6639 (OUTLIER) cc_final: 0.6439 (mt-10) REVERT: H 482 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7172 (mp0) REVERT: H 727 TRP cc_start: 0.7658 (t-100) cc_final: 0.7357 (t60) REVERT: H 738 THR cc_start: 0.6515 (m) cc_final: 0.6135 (p) REVERT: E 63 MET cc_start: 0.5559 (OUTLIER) cc_final: 0.5098 (mmp) REVERT: E 295 ILE cc_start: 0.5822 (OUTLIER) cc_final: 0.5530 (mp) REVERT: E 308 LYS cc_start: 0.5001 (OUTLIER) cc_final: 0.4548 (mttm) REVERT: E 704 LEU cc_start: 0.6604 (OUTLIER) cc_final: 0.6203 (mp) REVERT: E 705 LEU cc_start: 0.6670 (OUTLIER) cc_final: 0.6418 (mt) REVERT: E 727 TRP cc_start: 0.5894 (t-100) cc_final: 0.5668 (t60) REVERT: I 192 ILE cc_start: 0.5987 (OUTLIER) cc_final: 0.5760 (pp) REVERT: I 482 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7291 (mp0) REVERT: I 579 MET cc_start: 0.7435 (OUTLIER) cc_final: 0.6754 (ttp) REVERT: I 727 TRP cc_start: 0.7649 (t-100) cc_final: 0.7208 (t60) REVERT: F 259 GLU cc_start: 0.6636 (OUTLIER) cc_final: 0.6404 (tm-30) REVERT: F 482 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7307 (mp0) REVERT: F 727 TRP cc_start: 0.7673 (t-100) cc_final: 0.7319 (t60) REVERT: F 738 THR cc_start: 0.6415 (m) cc_final: 0.6034 (p) REVERT: J 85 ASP cc_start: 0.5586 (OUTLIER) cc_final: 0.5138 (m-30) REVERT: J 295 ILE cc_start: 0.5822 (OUTLIER) cc_final: 0.5584 (mp) REVERT: J 374 ASN cc_start: 0.5277 (t0) cc_final: 0.4982 (t0) REVERT: J 504 MET cc_start: 0.6275 (mtp) cc_final: 0.6012 (mtp) REVERT: J 530 MET cc_start: 0.5409 (ttm) cc_final: 0.5170 (ttm) REVERT: J 704 LEU cc_start: 0.6511 (OUTLIER) cc_final: 0.6129 (mp) REVERT: J 727 TRP cc_start: 0.5865 (t-100) cc_final: 0.5478 (t60) outliers start: 372 outliers final: 164 residues processed: 1723 average time/residue: 1.9401 time to fit residues: 4623.5928 Evaluate side-chains 1604 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1365 time to evaluate : 10.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 384 THR Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 187 ARG Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 259 GLU Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 704 LEU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 259 GLU Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 581 LEU Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 259 GLU Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 67 ASP Chi-restraints excluded: chain Q residue 183 GLU Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 466 LYS Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 530 MET Chi-restraints excluded: chain Q residue 584 MET Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 187 ARG Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 384 THR Chi-restraints excluded: chain R residue 466 LYS Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 259 GLU Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 15 SER Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 2 ARG Chi-restraints excluded: chain O residue 24 LEU Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 183 GLU Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 282 ILE Chi-restraints excluded: chain O residue 295 ILE Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 551 ASP Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 714 ASN Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 259 GLU Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 608 ASN Chi-restraints excluded: chain T residue 672 ILE Chi-restraints excluded: chain T residue 718 ILE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 259 GLU Chi-restraints excluded: chain C residue 361 ARG Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 477 LYS Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 704 LEU Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 751 MET Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 663 MET Chi-restraints excluded: chain G residue 712 ASP Chi-restraints excluded: chain G residue 739 GLU Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 85 ASP Chi-restraints excluded: chain D residue 308 LYS Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 705 LEU Chi-restraints excluded: chain H residue 34 GLU Chi-restraints excluded: chain H residue 104 ASN Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 308 LYS Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 466 LYS Chi-restraints excluded: chain E residue 600 SER Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 714 ASN Chi-restraints excluded: chain E residue 755 THR Chi-restraints excluded: chain I residue 106 MET Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 192 ILE Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 579 MET Chi-restraints excluded: chain I residue 704 LEU Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 259 GLU Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 624 GLU Chi-restraints excluded: chain F residue 712 ASP Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 469 LEU Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 501 GLU Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 703 MET Chi-restraints excluded: chain J residue 704 LEU Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1399 optimal weight: 9.9990 chunk 163 optimal weight: 8.9990 chunk 826 optimal weight: 20.0000 chunk 1059 optimal weight: 7.9990 chunk 821 optimal weight: 9.9990 chunk 1221 optimal weight: 20.0000 chunk 810 optimal weight: 20.0000 chunk 1445 optimal weight: 9.9990 chunk 904 optimal weight: 20.0000 chunk 881 optimal weight: 9.9990 chunk 667 optimal weight: 9.9990 overall best weight: 9.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 480 ASN A 607 ASN B 480 ASN K 480 ASN K 565 HIS P 480 ASN L 480 ASN Q 480 ASN Q 565 HIS M 480 ASN R 480 ASN R 565 HIS R 607 ASN N 311 GLN N 480 ASN S 480 ASN S 565 HIS O 382 HIS O 470 ASN T 153 HIS T 480 ASN C 80 HIS C 311 GLN C 382 HIS C 522 ASN C 670 GLN G 480 ASN G 747 GLN D 382 HIS D 670 GLN H 153 HIS H 607 ASN ** H 747 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 80 HIS E 382 HIS E 470 ASN E 670 GLN I 607 ASN I 646 ASN F 480 ASN F 684 GLN J 80 HIS J 222 GLN J 401 ASN J 470 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.2747 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.111 123480 Z= 0.514 Angle : 0.744 11.450 167560 Z= 0.403 Chirality : 0.055 0.292 18020 Planarity : 0.006 0.063 21980 Dihedral : 8.952 152.400 16886 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 3.56 % Allowed : 17.57 % Favored : 78.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.07 (0.07), residues: 15000 helix: 1.51 (0.06), residues: 6720 sheet: 0.52 (0.12), residues: 1860 loop : 0.00 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP E 474 HIS 0.012 0.002 HIS P 418 PHE 0.022 0.003 PHE H 411 TYR 0.034 0.003 TYR M 669 ARG 0.009 0.001 ARG M 361 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1838 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 1379 time to evaluate : 14.045 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: A 187 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.8055 (mtp85) REVERT: A 244 ASP cc_start: 0.7586 (OUTLIER) cc_final: 0.7143 (p0) REVERT: A 449 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7967 (tt0) REVERT: A 482 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7486 (mp0) REVERT: A 683 ASP cc_start: 0.7457 (OUTLIER) cc_final: 0.6807 (p0) REVERT: B 187 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.8077 (mtp85) REVERT: B 244 ASP cc_start: 0.7625 (OUTLIER) cc_final: 0.6907 (p0) REVERT: B 245 ASP cc_start: 0.7184 (m-30) cc_final: 0.6949 (m-30) REVERT: B 449 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7928 (tt0) REVERT: B 482 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: B 579 MET cc_start: 0.8194 (OUTLIER) cc_final: 0.7643 (tmm) REVERT: B 683 ASP cc_start: 0.7694 (OUTLIER) cc_final: 0.7451 (p0) REVERT: K 187 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7781 (mtp85) REVERT: K 449 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.7969 (tt0) REVERT: K 482 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7440 (mp0) REVERT: K 683 ASP cc_start: 0.7391 (OUTLIER) cc_final: 0.6828 (p0) REVERT: K 704 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8957 (mp) REVERT: K 739 GLU cc_start: 0.7375 (OUTLIER) cc_final: 0.7166 (mm-30) REVERT: P 183 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7553 (tp30) REVERT: P 244 ASP cc_start: 0.7630 (OUTLIER) cc_final: 0.7377 (p0) REVERT: P 449 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.7915 (tt0) REVERT: P 482 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7405 (mp0) REVERT: P 683 ASP cc_start: 0.7750 (OUTLIER) cc_final: 0.7427 (p0) REVERT: L 183 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7531 (tp30) REVERT: L 244 ASP cc_start: 0.7648 (OUTLIER) cc_final: 0.7297 (p0) REVERT: L 449 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7922 (tt0) REVERT: L 482 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7447 (mp0) REVERT: L 683 ASP cc_start: 0.7745 (OUTLIER) cc_final: 0.7423 (p0) REVERT: Q 187 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7702 (mtp85) REVERT: Q 449 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.7972 (tt0) REVERT: Q 482 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7454 (mp0) REVERT: Q 683 ASP cc_start: 0.7366 (OUTLIER) cc_final: 0.6781 (p0) REVERT: Q 704 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8957 (mp) REVERT: Q 739 GLU cc_start: 0.7369 (OUTLIER) cc_final: 0.7167 (mm-30) REVERT: M 187 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.8079 (mtp85) REVERT: M 244 ASP cc_start: 0.7653 (OUTLIER) cc_final: 0.6939 (p0) REVERT: M 449 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7928 (tt0) REVERT: M 482 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7443 (mp0) REVERT: M 683 ASP cc_start: 0.7727 (OUTLIER) cc_final: 0.7472 (p0) REVERT: R 187 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.8051 (mtp85) REVERT: R 244 ASP cc_start: 0.7607 (OUTLIER) cc_final: 0.7161 (p0) REVERT: R 449 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7961 (tt0) REVERT: R 482 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7202 (mp0) REVERT: R 683 ASP cc_start: 0.7424 (OUTLIER) cc_final: 0.6819 (p0) REVERT: N 183 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7386 (tp30) REVERT: N 244 ASP cc_start: 0.7599 (OUTLIER) cc_final: 0.7262 (p0) REVERT: N 288 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8269 (ptpp) REVERT: N 482 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7414 (mp0) REVERT: N 704 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8884 (mp) REVERT: S 183 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7393 (tp30) REVERT: S 244 ASP cc_start: 0.7603 (OUTLIER) cc_final: 0.7260 (p0) REVERT: S 482 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7417 (mp0) REVERT: S 683 ASP cc_start: 0.7320 (OUTLIER) cc_final: 0.6669 (p0) REVERT: S 704 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8945 (mp) REVERT: O 2 ARG cc_start: 0.7187 (OUTLIER) cc_final: 0.6585 (ttm110) REVERT: O 85 ASP cc_start: 0.5716 (OUTLIER) cc_final: 0.5256 (m-30) REVERT: O 584 MET cc_start: 0.6728 (OUTLIER) cc_final: 0.6285 (mtt) REVERT: T 74 ARG cc_start: 0.7682 (OUTLIER) cc_final: 0.7328 (ttm110) REVERT: T 467 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.7091 (mm-30) REVERT: T 482 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7181 (mp0) REVERT: T 694 ILE cc_start: 0.7949 (OUTLIER) cc_final: 0.7419 (mm) REVERT: T 738 THR cc_start: 0.6524 (m) cc_final: 0.6114 (p) REVERT: C 45 LEU cc_start: 0.6662 (OUTLIER) cc_final: 0.6272 (mm) REVERT: C 259 GLU cc_start: 0.5997 (OUTLIER) cc_final: 0.5586 (tm-30) REVERT: C 705 LEU cc_start: 0.6628 (OUTLIER) cc_final: 0.6403 (mt) REVERT: G 727 TRP cc_start: 0.7686 (t-100) cc_final: 0.7350 (t60) REVERT: D 63 MET cc_start: 0.5656 (OUTLIER) cc_final: 0.5153 (mmt) REVERT: D 704 LEU cc_start: 0.6793 (OUTLIER) cc_final: 0.6461 (mp) REVERT: H 71 GLN cc_start: 0.8307 (mt0) cc_final: 0.8069 (mt0) REVERT: H 74 ARG cc_start: 0.7684 (OUTLIER) cc_final: 0.7355 (ttm110) REVERT: H 482 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7261 (mp0) REVERT: H 672 ILE cc_start: 0.6918 (OUTLIER) cc_final: 0.6511 (mt) REVERT: H 694 ILE cc_start: 0.7991 (OUTLIER) cc_final: 0.7470 (mm) REVERT: H 727 TRP cc_start: 0.7676 (t-100) cc_final: 0.7340 (t60) REVERT: H 738 THR cc_start: 0.6692 (m) cc_final: 0.6245 (p) REVERT: E 295 ILE cc_start: 0.5944 (OUTLIER) cc_final: 0.5634 (mp) REVERT: E 705 LEU cc_start: 0.6750 (OUTLIER) cc_final: 0.6541 (mt) REVERT: I 105 MET cc_start: 0.8783 (ttm) cc_final: 0.8424 (ttm) REVERT: I 482 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: I 579 MET cc_start: 0.7594 (ttp) cc_final: 0.7319 (ttt) REVERT: F 74 ARG cc_start: 0.7708 (OUTLIER) cc_final: 0.7377 (ttm110) REVERT: F 482 GLU cc_start: 0.7653 (OUTLIER) cc_final: 0.7306 (mp0) REVERT: F 548 LYS cc_start: 0.7196 (OUTLIER) cc_final: 0.6903 (mptm) REVERT: F 738 THR cc_start: 0.6487 (m) cc_final: 0.6074 (p) REVERT: J 85 ASP cc_start: 0.5819 (OUTLIER) cc_final: 0.5460 (m-30) REVERT: J 295 ILE cc_start: 0.6001 (OUTLIER) cc_final: 0.5756 (mp) REVERT: J 374 ASN cc_start: 0.5359 (t0) cc_final: 0.5115 (t0) REVERT: J 530 MET cc_start: 0.5537 (ttm) cc_final: 0.5326 (ttm) outliers start: 459 outliers final: 199 residues processed: 1727 average time/residue: 2.0008 time to fit residues: 4775.7035 Evaluate side-chains 1599 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1323 time to evaluate : 10.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 111 GLU Chi-restraints excluded: chain B residue 187 ARG Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 111 GLU Chi-restraints excluded: chain K residue 187 ARG Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 517 LYS Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 704 LEU Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 183 GLU Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 244 ASP Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 384 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 244 ASP Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 111 GLU Chi-restraints excluded: chain M residue 187 ARG Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 244 ASP Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 466 LYS Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 111 GLU Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 288 LYS Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 15 SER Chi-restraints excluded: chain S residue 111 GLU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 466 LYS Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain S residue 755 THR Chi-restraints excluded: chain O residue 2 ARG Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 629 MET Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 74 ARG Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 236 THR Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 482 GLU Chi-restraints excluded: chain T residue 694 ILE Chi-restraints excluded: chain T residue 721 LEU Chi-restraints excluded: chain T residue 755 THR Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 92 SER Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 259 GLU Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 552 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 703 MET Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 741 THR Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 169 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 211 GLU Chi-restraints excluded: chain G residue 236 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 663 MET Chi-restraints excluded: chain G residue 739 GLU Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 153 HIS Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 308 LYS Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 551 ASP Chi-restraints excluded: chain D residue 552 THR Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 741 THR Chi-restraints excluded: chain H residue 74 ARG Chi-restraints excluded: chain H residue 104 ASN Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 236 THR Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain H residue 672 ILE Chi-restraints excluded: chain H residue 694 ILE Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 143 MET Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 482 GLU Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 552 THR Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 714 ASN Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 169 THR Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 608 ASN Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 236 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 548 LYS Chi-restraints excluded: chain F residue 612 LYS Chi-restraints excluded: chain F residue 624 GLU Chi-restraints excluded: chain F residue 682 VAL Chi-restraints excluded: chain F residue 695 ILE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 53 SER Chi-restraints excluded: chain J residue 63 MET Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 195 VAL Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 501 GLU Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 552 THR Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 703 MET Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 755 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 894 optimal weight: 8.9990 chunk 577 optimal weight: 1.9990 chunk 863 optimal weight: 10.0000 chunk 435 optimal weight: 5.9990 chunk 284 optimal weight: 5.9990 chunk 280 optimal weight: 0.9990 chunk 919 optimal weight: 0.9990 chunk 984 optimal weight: 9.9990 chunk 714 optimal weight: 5.9990 chunk 134 optimal weight: 0.8980 chunk 1136 optimal weight: 10.0000 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 362 ASN A 480 ASN B 80 HIS B 480 ASN K 69 GLN K 480 ASN P 69 GLN P 480 ASN P 643 GLN L 480 ASN L 643 GLN Q 69 GLN Q 480 ASN M 80 HIS M 480 ASN R 480 ASN R 607 ASN N 311 GLN N 480 ASN N 607 ASN N 643 GLN S 311 GLN S 480 ASN S 607 ASN O 382 HIS O 470 ASN O 736 HIS T 480 ASN ** T 608 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 684 GLN C 382 HIS G 480 ASN G 684 GLN D 382 HIS D 670 GLN D 747 GLN H 607 ASN H 747 GLN E 382 HIS E 670 GLN E 736 HIS I 607 ASN I 646 ASN F 255 HIS F 480 ASN J 470 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7496 moved from start: 0.2750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 123480 Z= 0.184 Angle : 0.529 9.866 167560 Z= 0.284 Chirality : 0.043 0.203 18020 Planarity : 0.004 0.076 21980 Dihedral : 8.680 151.323 16883 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.55 % Allowed : 18.73 % Favored : 78.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.38 (0.07), residues: 15000 helix: 1.84 (0.06), residues: 6840 sheet: 0.41 (0.11), residues: 2040 loop : 0.13 (0.08), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP E 474 HIS 0.006 0.001 HIS B 418 PHE 0.015 0.001 PHE R 356 TYR 0.021 0.002 TYR M 315 ARG 0.010 0.000 ARG H 187 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1747 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1418 time to evaluate : 10.446 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 183 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7198 (tp30) REVERT: A 187 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.8012 (mtp85) REVERT: A 244 ASP cc_start: 0.7515 (OUTLIER) cc_final: 0.7112 (p0) REVERT: A 449 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7909 (tt0) REVERT: A 482 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7110 (mp0) REVERT: A 683 ASP cc_start: 0.7271 (OUTLIER) cc_final: 0.6695 (p0) REVERT: B 187 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7727 (mtp85) REVERT: B 244 ASP cc_start: 0.7543 (OUTLIER) cc_final: 0.6835 (p0) REVERT: B 449 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7884 (tt0) REVERT: B 482 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7463 (mp0) REVERT: B 579 MET cc_start: 0.8145 (OUTLIER) cc_final: 0.7619 (tmm) REVERT: B 683 ASP cc_start: 0.7691 (OUTLIER) cc_final: 0.7422 (p0) REVERT: K 449 GLU cc_start: 0.8260 (OUTLIER) cc_final: 0.7897 (tt0) REVERT: K 482 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7398 (mp0) REVERT: K 683 ASP cc_start: 0.7311 (OUTLIER) cc_final: 0.6698 (p0) REVERT: K 739 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.7134 (mm-30) REVERT: P 259 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7855 (tt0) REVERT: P 449 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7851 (tt0) REVERT: P 482 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7355 (mp0) REVERT: P 683 ASP cc_start: 0.7717 (OUTLIER) cc_final: 0.7349 (p0) REVERT: L 244 ASP cc_start: 0.7589 (OUTLIER) cc_final: 0.7242 (p0) REVERT: L 259 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7857 (tt0) REVERT: L 449 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7854 (tt0) REVERT: L 482 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7403 (mp0) REVERT: L 683 ASP cc_start: 0.7702 (OUTLIER) cc_final: 0.7332 (p0) REVERT: Q 187 ARG cc_start: 0.8140 (OUTLIER) cc_final: 0.7705 (mtp85) REVERT: Q 449 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7893 (tt0) REVERT: Q 482 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7417 (mp0) REVERT: Q 683 ASP cc_start: 0.7297 (OUTLIER) cc_final: 0.6679 (p0) REVERT: Q 704 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8868 (mp) REVERT: Q 739 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.7113 (mm-30) REVERT: M 187 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7725 (mtp85) REVERT: M 244 ASP cc_start: 0.7530 (OUTLIER) cc_final: 0.6838 (p0) REVERT: M 449 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7884 (tt0) REVERT: M 482 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7409 (mp0) REVERT: M 683 ASP cc_start: 0.7713 (OUTLIER) cc_final: 0.7427 (p0) REVERT: R 187 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7993 (mtp85) REVERT: R 449 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7908 (tt0) REVERT: R 482 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7132 (mp0) REVERT: R 683 ASP cc_start: 0.7295 (OUTLIER) cc_final: 0.6747 (p0) REVERT: N 183 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7229 (tp30) REVERT: N 244 ASP cc_start: 0.7589 (OUTLIER) cc_final: 0.7267 (p0) REVERT: N 482 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7300 (mp0) REVERT: N 704 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8860 (mp) REVERT: S 183 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7226 (tp30) REVERT: S 482 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7343 (mp0) REVERT: S 683 ASP cc_start: 0.7253 (OUTLIER) cc_final: 0.6641 (p0) REVERT: S 704 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8868 (mp) REVERT: O 85 ASP cc_start: 0.5554 (OUTLIER) cc_final: 0.5110 (m-30) REVERT: O 530 MET cc_start: 0.5404 (ttm) cc_final: 0.5177 (ttm) REVERT: O 584 MET cc_start: 0.6626 (OUTLIER) cc_final: 0.6141 (mtt) REVERT: T 463 TYR cc_start: 0.8385 (t80) cc_final: 0.7753 (t80) REVERT: T 467 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.7050 (mt-10) REVERT: T 727 TRP cc_start: 0.7558 (t-100) cc_final: 0.7315 (t60) REVERT: T 738 THR cc_start: 0.6449 (m) cc_final: 0.6099 (p) REVERT: C 45 LEU cc_start: 0.6652 (OUTLIER) cc_final: 0.6285 (mm) REVERT: G 727 TRP cc_start: 0.7653 (t-100) cc_final: 0.7338 (t60) REVERT: G 738 THR cc_start: 0.6558 (m) cc_final: 0.6107 (t) REVERT: D 704 LEU cc_start: 0.6681 (OUTLIER) cc_final: 0.6359 (mp) REVERT: H 482 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7231 (mp0) REVERT: H 727 TRP cc_start: 0.7559 (t-100) cc_final: 0.7314 (t60) REVERT: H 738 THR cc_start: 0.6564 (m) cc_final: 0.6177 (p) REVERT: E 295 ILE cc_start: 0.5879 (OUTLIER) cc_final: 0.5566 (mp) REVERT: E 705 LEU cc_start: 0.6722 (OUTLIER) cc_final: 0.6447 (mt) REVERT: I 482 GLU cc_start: 0.7612 (OUTLIER) cc_final: 0.7294 (mp0) REVERT: F 482 GLU cc_start: 0.7628 (OUTLIER) cc_final: 0.7321 (mp0) REVERT: F 727 TRP cc_start: 0.7649 (t-100) cc_final: 0.7308 (t60) REVERT: F 738 THR cc_start: 0.6418 (m) cc_final: 0.6032 (p) REVERT: J 85 ASP cc_start: 0.5604 (OUTLIER) cc_final: 0.5156 (m-30) REVERT: J 153 HIS cc_start: 0.4035 (m90) cc_final: 0.3832 (m170) REVERT: J 295 ILE cc_start: 0.5877 (OUTLIER) cc_final: 0.5658 (mp) REVERT: J 374 ASN cc_start: 0.5342 (t0) cc_final: 0.5090 (t0) REVERT: J 504 MET cc_start: 0.6272 (mtp) cc_final: 0.6003 (mtp) REVERT: J 530 MET cc_start: 0.5418 (ttm) cc_final: 0.5210 (ttm) outliers start: 329 outliers final: 154 residues processed: 1660 average time/residue: 1.9651 time to fit residues: 4502.9483 Evaluate side-chains 1572 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1358 time to evaluate : 9.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 187 ARG Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 67 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 259 GLU Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 244 ASP Chi-restraints excluded: chain L residue 259 GLU Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 187 ARG Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 466 LYS Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 466 LYS Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 551 ASP Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 714 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 552 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain C residue 755 THR Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 663 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 741 THR Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 308 LYS Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 466 LYS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 714 ASN Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 608 ASN Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 624 GLU Chi-restraints excluded: chain F residue 712 ASP Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 53 SER Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 242 MET Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 714 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1315 optimal weight: 10.0000 chunk 1385 optimal weight: 9.9990 chunk 1263 optimal weight: 7.9990 chunk 1347 optimal weight: 9.9990 chunk 1384 optimal weight: 5.9990 chunk 810 optimal weight: 4.9990 chunk 586 optimal weight: 7.9990 chunk 1057 optimal weight: 10.0000 chunk 413 optimal weight: 10.0000 chunk 1217 optimal weight: 7.9990 chunk 1274 optimal weight: 0.8980 overall best weight: 5.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 607 ASN B 480 ASN K 480 ASN P 69 GLN P 480 ASN P 643 GLN L 480 ASN Q 480 ASN M 480 ASN R 607 ASN N 311 GLN N 480 ASN N 607 ASN S 311 GLN S 480 ASN O 470 ASN T 480 ASN G 480 ASN D 253 ASN H 607 ASN E 470 ASN I 607 ASN I 646 ASN I 747 GLN F 480 ASN J 470 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7534 moved from start: 0.2778 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 123480 Z= 0.327 Angle : 0.622 9.424 167560 Z= 0.335 Chirality : 0.048 0.299 18020 Planarity : 0.005 0.072 21980 Dihedral : 8.755 153.031 16880 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Rotamer: Outliers : 2.51 % Allowed : 18.95 % Favored : 78.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.07), residues: 15000 helix: 1.69 (0.06), residues: 6840 sheet: 0.46 (0.12), residues: 1860 loop : 0.11 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP E 474 HIS 0.009 0.001 HIS S 418 PHE 0.020 0.002 PHE R 356 TYR 0.028 0.002 TYR B 669 ARG 0.010 0.001 ARG H 187 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1683 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1359 time to evaluate : 10.480 Fit side-chains revert: symmetry clash REVERT: A 183 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7277 (tp30) REVERT: A 187 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.8043 (mtp85) REVERT: A 244 ASP cc_start: 0.7566 (OUTLIER) cc_final: 0.7141 (p0) REVERT: A 449 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7967 (tt0) REVERT: A 482 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7168 (mp0) REVERT: A 683 ASP cc_start: 0.7360 (OUTLIER) cc_final: 0.6757 (p0) REVERT: B 183 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7286 (tp30) REVERT: B 244 ASP cc_start: 0.7616 (OUTLIER) cc_final: 0.6908 (p0) REVERT: B 449 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7912 (tt0) REVERT: B 482 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7436 (mp0) REVERT: B 579 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7575 (tmm) REVERT: B 683 ASP cc_start: 0.7723 (OUTLIER) cc_final: 0.7461 (p0) REVERT: K 449 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7963 (tt0) REVERT: K 482 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7421 (mp0) REVERT: K 683 ASP cc_start: 0.7349 (OUTLIER) cc_final: 0.6722 (p0) REVERT: K 739 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.7149 (mm-30) REVERT: P 244 ASP cc_start: 0.7595 (OUTLIER) cc_final: 0.7312 (p0) REVERT: P 259 GLU cc_start: 0.8177 (OUTLIER) cc_final: 0.7886 (tt0) REVERT: P 449 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7898 (tt0) REVERT: P 482 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7382 (mp0) REVERT: P 683 ASP cc_start: 0.7745 (OUTLIER) cc_final: 0.7397 (p0) REVERT: L 183 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.7518 (tp30) REVERT: L 244 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.6926 (p0) REVERT: L 449 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7894 (tt0) REVERT: L 482 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7415 (mp0) REVERT: L 683 ASP cc_start: 0.7731 (OUTLIER) cc_final: 0.7382 (p0) REVERT: Q 187 ARG cc_start: 0.8173 (OUTLIER) cc_final: 0.7729 (mtp85) REVERT: Q 449 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7953 (tt0) REVERT: Q 482 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7435 (mp0) REVERT: Q 683 ASP cc_start: 0.7363 (OUTLIER) cc_final: 0.6724 (p0) REVERT: Q 704 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8932 (mp) REVERT: Q 739 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.7141 (mm-30) REVERT: M 244 ASP cc_start: 0.7610 (OUTLIER) cc_final: 0.6917 (p0) REVERT: M 449 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7913 (tt0) REVERT: M 482 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7425 (mp0) REVERT: M 638 MET cc_start: 0.8995 (mtt) cc_final: 0.8789 (mtt) REVERT: M 683 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7465 (p0) REVERT: R 183 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7213 (tp30) REVERT: R 187 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.8039 (mtp85) REVERT: R 449 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7938 (tt0) REVERT: R 482 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7194 (mp0) REVERT: R 683 ASP cc_start: 0.7390 (OUTLIER) cc_final: 0.6828 (p0) REVERT: N 183 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.7313 (tp30) REVERT: N 244 ASP cc_start: 0.7609 (OUTLIER) cc_final: 0.7265 (p0) REVERT: N 482 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7360 (mp0) REVERT: N 704 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8870 (mp) REVERT: S 183 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7335 (tp30) REVERT: S 187 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7707 (mtp85) REVERT: S 244 ASP cc_start: 0.7590 (OUTLIER) cc_final: 0.7260 (p0) REVERT: S 482 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7382 (mp0) REVERT: S 683 ASP cc_start: 0.7277 (OUTLIER) cc_final: 0.6664 (p0) REVERT: S 704 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8864 (mp) REVERT: O 2 ARG cc_start: 0.7141 (OUTLIER) cc_final: 0.6550 (ttm110) REVERT: O 85 ASP cc_start: 0.5633 (OUTLIER) cc_final: 0.5176 (m-30) REVERT: O 530 MET cc_start: 0.5420 (ttm) cc_final: 0.5161 (ttm) REVERT: O 584 MET cc_start: 0.6648 (OUTLIER) cc_final: 0.6177 (mtt) REVERT: T 463 TYR cc_start: 0.8431 (t80) cc_final: 0.7895 (t80) REVERT: T 467 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.7092 (mm-30) REVERT: T 727 TRP cc_start: 0.7589 (t-100) cc_final: 0.7310 (t60) REVERT: T 738 THR cc_start: 0.6467 (m) cc_final: 0.6077 (p) REVERT: C 45 LEU cc_start: 0.6671 (OUTLIER) cc_final: 0.6287 (mm) REVERT: C 85 ASP cc_start: 0.5623 (OUTLIER) cc_final: 0.5204 (m-30) REVERT: C 259 GLU cc_start: 0.5975 (OUTLIER) cc_final: 0.5757 (tm-30) REVERT: G 727 TRP cc_start: 0.7665 (t-100) cc_final: 0.7329 (t60) REVERT: G 738 THR cc_start: 0.6605 (m) cc_final: 0.6129 (t) REVERT: D 63 MET cc_start: 0.5712 (OUTLIER) cc_final: 0.5029 (mmt) REVERT: D 704 LEU cc_start: 0.6725 (OUTLIER) cc_final: 0.6426 (mp) REVERT: H 71 GLN cc_start: 0.8274 (mt0) cc_final: 0.8055 (mt0) REVERT: H 482 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: H 672 ILE cc_start: 0.6763 (OUTLIER) cc_final: 0.6321 (mt) REVERT: H 727 TRP cc_start: 0.7613 (t-100) cc_final: 0.7314 (t60) REVERT: H 738 THR cc_start: 0.6646 (m) cc_final: 0.6269 (p) REVERT: E 295 ILE cc_start: 0.5900 (OUTLIER) cc_final: 0.5597 (mp) REVERT: E 704 LEU cc_start: 0.6709 (OUTLIER) cc_final: 0.6278 (mp) REVERT: E 705 LEU cc_start: 0.6712 (OUTLIER) cc_final: 0.6461 (mt) REVERT: I 121 ASP cc_start: 0.6380 (OUTLIER) cc_final: 0.6160 (t70) REVERT: I 482 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: F 74 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.7356 (ttm110) REVERT: F 192 ILE cc_start: 0.6015 (OUTLIER) cc_final: 0.5772 (pp) REVERT: F 482 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7309 (mp0) REVERT: F 738 THR cc_start: 0.6403 (m) cc_final: 0.6072 (p) REVERT: J 85 ASP cc_start: 0.5665 (OUTLIER) cc_final: 0.5207 (m-30) REVERT: J 295 ILE cc_start: 0.5937 (OUTLIER) cc_final: 0.5722 (mp) REVERT: J 374 ASN cc_start: 0.5331 (t0) cc_final: 0.5095 (t0) REVERT: J 504 MET cc_start: 0.6307 (mtp) cc_final: 0.6024 (mtp) outliers start: 324 outliers final: 167 residues processed: 1609 average time/residue: 1.9783 time to fit residues: 4372.8768 Evaluate side-chains 1576 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1337 time to evaluate : 10.383 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 296 LYS Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 244 ASP Chi-restraints excluded: chain P residue 259 GLU Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 244 ASP Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 517 LYS Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 466 LYS Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain N residue 755 THR Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 187 ARG Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 466 LYS Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain O residue 2 ARG Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 295 ILE Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 477 LYS Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 714 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain O residue 755 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 721 LEU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 259 GLU Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 552 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 657 GLN Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 663 MET Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 551 ASP Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 741 THR Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain H residue 672 ILE Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 63 MET Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 466 LYS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 612 LYS Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 714 ASN Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 608 ASN Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 624 GLU Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 53 SER Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 143 MET Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 242 MET Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 552 THR Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 706 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1342 optimal weight: 3.9990 chunk 884 optimal weight: 4.9990 chunk 1424 optimal weight: 20.0000 chunk 869 optimal weight: 4.9990 chunk 675 optimal weight: 10.0000 chunk 990 optimal weight: 9.9990 chunk 1494 optimal weight: 9.9990 chunk 1375 optimal weight: 20.0000 chunk 1189 optimal weight: 8.9990 chunk 123 optimal weight: 9.9990 chunk 919 optimal weight: 0.4980 overall best weight: 4.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 607 ASN B 480 ASN K 480 ASN P 480 ASN L 480 ASN L 643 GLN Q 480 ASN M 480 ASN R 607 ASN N 311 GLN N 480 ASN N 607 ASN N 643 GLN S 311 GLN S 480 ASN O 470 ASN T 255 HIS T 480 ASN G 480 ASN D 382 HIS D 670 GLN H 153 HIS H 607 ASN I 607 ASN I 646 ASN I 684 GLN F 480 ASN ** F 747 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 470 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7527 moved from start: 0.2809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 123480 Z= 0.290 Angle : 0.603 11.178 167560 Z= 0.325 Chirality : 0.047 0.275 18020 Planarity : 0.004 0.072 21980 Dihedral : 8.736 152.818 16879 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.29 % Allowed : 19.18 % Favored : 78.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.07), residues: 15000 helix: 1.68 (0.06), residues: 6840 sheet: 0.46 (0.12), residues: 1860 loop : 0.10 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP E 474 HIS 0.008 0.001 HIS S 418 PHE 0.019 0.002 PHE R 356 TYR 0.026 0.002 TYR Q 669 ARG 0.008 0.001 ARG G 187 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30000 Ramachandran restraints generated. 15000 Oldfield, 0 Emsley, 15000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1657 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1361 time to evaluate : 10.455 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 183 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7279 (tp30) REVERT: A 187 ARG cc_start: 0.8266 (OUTLIER) cc_final: 0.8037 (mtp85) REVERT: A 244 ASP cc_start: 0.7565 (OUTLIER) cc_final: 0.7137 (p0) REVERT: A 449 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7938 (tt0) REVERT: A 482 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7132 (mp0) REVERT: A 683 ASP cc_start: 0.7310 (OUTLIER) cc_final: 0.6709 (p0) REVERT: B 183 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7253 (tp30) REVERT: B 244 ASP cc_start: 0.7612 (OUTLIER) cc_final: 0.6898 (p0) REVERT: B 449 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7913 (tt0) REVERT: B 482 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7425 (mp0) REVERT: B 579 MET cc_start: 0.8169 (OUTLIER) cc_final: 0.7563 (tmm) REVERT: B 683 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7443 (p0) REVERT: K 449 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.7939 (tt0) REVERT: K 482 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7407 (mp0) REVERT: K 683 ASP cc_start: 0.7331 (OUTLIER) cc_final: 0.6710 (p0) REVERT: K 739 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.7146 (mm-30) REVERT: P 244 ASP cc_start: 0.7608 (OUTLIER) cc_final: 0.6923 (p0) REVERT: P 259 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7878 (tt0) REVERT: P 449 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7891 (tt0) REVERT: P 482 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7365 (mp0) REVERT: P 683 ASP cc_start: 0.7725 (OUTLIER) cc_final: 0.7374 (p0) REVERT: L 183 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7506 (tp30) REVERT: L 244 ASP cc_start: 0.7594 (OUTLIER) cc_final: 0.6921 (p0) REVERT: L 259 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7879 (tt0) REVERT: L 449 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7894 (tt0) REVERT: L 482 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7410 (mp0) REVERT: L 683 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7365 (p0) REVERT: Q 187 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7722 (mtp85) REVERT: Q 449 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.7944 (tt0) REVERT: Q 482 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7423 (mp0) REVERT: Q 683 ASP cc_start: 0.7339 (OUTLIER) cc_final: 0.6707 (p0) REVERT: Q 704 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8917 (mp) REVERT: Q 739 GLU cc_start: 0.7345 (OUTLIER) cc_final: 0.7136 (mm-30) REVERT: M 183 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7247 (tp30) REVERT: M 244 ASP cc_start: 0.7605 (OUTLIER) cc_final: 0.6907 (p0) REVERT: M 449 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7910 (tt0) REVERT: M 482 GLU cc_start: 0.7906 (OUTLIER) cc_final: 0.7418 (mp0) REVERT: M 638 MET cc_start: 0.8995 (mtt) cc_final: 0.8791 (mtt) REVERT: M 683 ASP cc_start: 0.7738 (OUTLIER) cc_final: 0.7451 (p0) REVERT: R 183 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7219 (tp30) REVERT: R 187 ARG cc_start: 0.8265 (OUTLIER) cc_final: 0.8032 (mtp85) REVERT: R 244 ASP cc_start: 0.7566 (OUTLIER) cc_final: 0.7094 (p0) REVERT: R 449 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7938 (tt0) REVERT: R 482 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7154 (mp0) REVERT: R 683 ASP cc_start: 0.7350 (OUTLIER) cc_final: 0.6782 (p0) REVERT: N 183 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7293 (tp30) REVERT: N 244 ASP cc_start: 0.7591 (OUTLIER) cc_final: 0.7242 (p0) REVERT: N 482 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7343 (mp0) REVERT: N 704 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8863 (mp) REVERT: S 183 GLU cc_start: 0.7685 (OUTLIER) cc_final: 0.7317 (tp30) REVERT: S 187 ARG cc_start: 0.8187 (OUTLIER) cc_final: 0.7703 (mtp85) REVERT: S 244 ASP cc_start: 0.7591 (OUTLIER) cc_final: 0.7259 (p0) REVERT: S 482 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7344 (mp0) REVERT: S 683 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.6643 (p0) REVERT: S 704 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8855 (mp) REVERT: O 2 ARG cc_start: 0.7147 (OUTLIER) cc_final: 0.6537 (ttm110) REVERT: O 85 ASP cc_start: 0.5662 (OUTLIER) cc_final: 0.5202 (m-30) REVERT: O 530 MET cc_start: 0.5429 (ttm) cc_final: 0.5098 (ttm) REVERT: O 584 MET cc_start: 0.6630 (OUTLIER) cc_final: 0.6171 (mtt) REVERT: T 463 TYR cc_start: 0.8411 (t80) cc_final: 0.7875 (t80) REVERT: T 467 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.7093 (mm-30) REVERT: T 727 TRP cc_start: 0.7582 (t-100) cc_final: 0.7290 (t60) REVERT: T 738 THR cc_start: 0.6466 (m) cc_final: 0.6110 (p) REVERT: C 45 LEU cc_start: 0.6658 (OUTLIER) cc_final: 0.6298 (mm) REVERT: C 85 ASP cc_start: 0.5609 (OUTLIER) cc_final: 0.5175 (m-30) REVERT: C 245 ASP cc_start: 0.5259 (OUTLIER) cc_final: 0.4901 (m-30) REVERT: C 584 MET cc_start: 0.6652 (OUTLIER) cc_final: 0.6081 (mtt) REVERT: C 705 LEU cc_start: 0.6590 (OUTLIER) cc_final: 0.6314 (mt) REVERT: G 727 TRP cc_start: 0.7660 (t-100) cc_final: 0.7326 (t60) REVERT: G 738 THR cc_start: 0.6655 (m) cc_final: 0.6172 (t) REVERT: D 704 LEU cc_start: 0.6689 (OUTLIER) cc_final: 0.6368 (mp) REVERT: H 71 GLN cc_start: 0.8262 (mt0) cc_final: 0.8044 (mt0) REVERT: H 482 GLU cc_start: 0.7686 (OUTLIER) cc_final: 0.7253 (mp0) REVERT: H 672 ILE cc_start: 0.6726 (OUTLIER) cc_final: 0.6296 (mt) REVERT: H 727 TRP cc_start: 0.7604 (t-100) cc_final: 0.7320 (t60) REVERT: E 295 ILE cc_start: 0.5910 (OUTLIER) cc_final: 0.5612 (mp) REVERT: E 704 LEU cc_start: 0.6685 (OUTLIER) cc_final: 0.6257 (mp) REVERT: E 705 LEU cc_start: 0.6698 (OUTLIER) cc_final: 0.6439 (mt) REVERT: I 121 ASP cc_start: 0.6388 (OUTLIER) cc_final: 0.6164 (t70) REVERT: I 482 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.7329 (mp0) REVERT: F 74 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.7353 (ttm110) REVERT: F 192 ILE cc_start: 0.6024 (OUTLIER) cc_final: 0.5787 (pp) REVERT: F 482 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.7303 (mp0) REVERT: F 619 VAL cc_start: 0.7363 (OUTLIER) cc_final: 0.7121 (p) REVERT: F 738 THR cc_start: 0.6520 (m) cc_final: 0.6137 (p) REVERT: J 85 ASP cc_start: 0.5629 (OUTLIER) cc_final: 0.5170 (m-30) REVERT: J 295 ILE cc_start: 0.5910 (OUTLIER) cc_final: 0.5675 (mp) REVERT: J 374 ASN cc_start: 0.5368 (t0) cc_final: 0.5132 (t0) REVERT: J 504 MET cc_start: 0.6302 (mtp) cc_final: 0.6005 (mtp) outliers start: 296 outliers final: 166 residues processed: 1585 average time/residue: 1.9905 time to fit residues: 4329.2011 Evaluate side-chains 1583 residues out of total 12900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1340 time to evaluate : 10.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 SER Chi-restraints excluded: chain A residue 53 SER Chi-restraints excluded: chain A residue 183 GLU Chi-restraints excluded: chain A residue 187 ARG Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 244 ASP Chi-restraints excluded: chain A residue 296 LYS Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 449 GLU Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 517 LYS Chi-restraints excluded: chain A residue 683 ASP Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain B residue 15 SER Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 183 GLU Chi-restraints excluded: chain B residue 236 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 449 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain B residue 482 GLU Chi-restraints excluded: chain B residue 517 LYS Chi-restraints excluded: chain B residue 579 MET Chi-restraints excluded: chain B residue 683 ASP Chi-restraints excluded: chain B residue 755 THR Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 372 THR Chi-restraints excluded: chain K residue 449 GLU Chi-restraints excluded: chain K residue 482 GLU Chi-restraints excluded: chain K residue 683 ASP Chi-restraints excluded: chain K residue 739 GLU Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain P residue 15 SER Chi-restraints excluded: chain P residue 53 SER Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 244 ASP Chi-restraints excluded: chain P residue 259 GLU Chi-restraints excluded: chain P residue 372 THR Chi-restraints excluded: chain P residue 449 GLU Chi-restraints excluded: chain P residue 466 LYS Chi-restraints excluded: chain P residue 482 GLU Chi-restraints excluded: chain P residue 489 THR Chi-restraints excluded: chain P residue 517 LYS Chi-restraints excluded: chain P residue 581 LEU Chi-restraints excluded: chain P residue 683 ASP Chi-restraints excluded: chain L residue 15 SER Chi-restraints excluded: chain L residue 53 SER Chi-restraints excluded: chain L residue 183 GLU Chi-restraints excluded: chain L residue 236 THR Chi-restraints excluded: chain L residue 244 ASP Chi-restraints excluded: chain L residue 259 GLU Chi-restraints excluded: chain L residue 372 THR Chi-restraints excluded: chain L residue 449 GLU Chi-restraints excluded: chain L residue 482 GLU Chi-restraints excluded: chain L residue 489 THR Chi-restraints excluded: chain L residue 517 LYS Chi-restraints excluded: chain L residue 683 ASP Chi-restraints excluded: chain L residue 755 THR Chi-restraints excluded: chain Q residue 15 SER Chi-restraints excluded: chain Q residue 187 ARG Chi-restraints excluded: chain Q residue 236 THR Chi-restraints excluded: chain Q residue 372 THR Chi-restraints excluded: chain Q residue 449 GLU Chi-restraints excluded: chain Q residue 482 GLU Chi-restraints excluded: chain Q residue 683 ASP Chi-restraints excluded: chain Q residue 704 LEU Chi-restraints excluded: chain Q residue 739 GLU Chi-restraints excluded: chain Q residue 755 THR Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 236 THR Chi-restraints excluded: chain M residue 244 ASP Chi-restraints excluded: chain M residue 372 THR Chi-restraints excluded: chain M residue 384 THR Chi-restraints excluded: chain M residue 449 GLU Chi-restraints excluded: chain M residue 466 LYS Chi-restraints excluded: chain M residue 482 GLU Chi-restraints excluded: chain M residue 517 LYS Chi-restraints excluded: chain M residue 625 ILE Chi-restraints excluded: chain M residue 683 ASP Chi-restraints excluded: chain M residue 755 THR Chi-restraints excluded: chain R residue 183 GLU Chi-restraints excluded: chain R residue 187 ARG Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 244 ASP Chi-restraints excluded: chain R residue 372 THR Chi-restraints excluded: chain R residue 449 GLU Chi-restraints excluded: chain R residue 466 LYS Chi-restraints excluded: chain R residue 482 GLU Chi-restraints excluded: chain R residue 517 LYS Chi-restraints excluded: chain R residue 625 ILE Chi-restraints excluded: chain R residue 683 ASP Chi-restraints excluded: chain R residue 755 THR Chi-restraints excluded: chain N residue 183 GLU Chi-restraints excluded: chain N residue 236 THR Chi-restraints excluded: chain N residue 244 ASP Chi-restraints excluded: chain N residue 372 THR Chi-restraints excluded: chain N residue 384 THR Chi-restraints excluded: chain N residue 482 GLU Chi-restraints excluded: chain N residue 704 LEU Chi-restraints excluded: chain S residue 183 GLU Chi-restraints excluded: chain S residue 187 ARG Chi-restraints excluded: chain S residue 236 THR Chi-restraints excluded: chain S residue 244 ASP Chi-restraints excluded: chain S residue 372 THR Chi-restraints excluded: chain S residue 384 THR Chi-restraints excluded: chain S residue 466 LYS Chi-restraints excluded: chain S residue 482 GLU Chi-restraints excluded: chain S residue 517 LYS Chi-restraints excluded: chain S residue 683 ASP Chi-restraints excluded: chain S residue 704 LEU Chi-restraints excluded: chain O residue 2 ARG Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 199 SER Chi-restraints excluded: chain O residue 228 VAL Chi-restraints excluded: chain O residue 359 LEU Chi-restraints excluded: chain O residue 372 THR Chi-restraints excluded: chain O residue 381 THR Chi-restraints excluded: chain O residue 477 LYS Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 584 MET Chi-restraints excluded: chain O residue 692 ASN Chi-restraints excluded: chain O residue 741 THR Chi-restraints excluded: chain T residue 148 LYS Chi-restraints excluded: chain T residue 195 VAL Chi-restraints excluded: chain T residue 242 MET Chi-restraints excluded: chain T residue 270 VAL Chi-restraints excluded: chain T residue 381 THR Chi-restraints excluded: chain T residue 407 ASP Chi-restraints excluded: chain T residue 467 GLU Chi-restraints excluded: chain T residue 721 LEU Chi-restraints excluded: chain T residue 743 ILE Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 121 ASP Chi-restraints excluded: chain C residue 199 SER Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 245 ASP Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 381 THR Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 552 THR Chi-restraints excluded: chain C residue 563 LEU Chi-restraints excluded: chain C residue 584 MET Chi-restraints excluded: chain C residue 692 ASN Chi-restraints excluded: chain C residue 705 LEU Chi-restraints excluded: chain C residue 706 SER Chi-restraints excluded: chain G residue 148 LYS Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 204 THR Chi-restraints excluded: chain G residue 242 MET Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 381 THR Chi-restraints excluded: chain G residue 407 ASP Chi-restraints excluded: chain G residue 466 LYS Chi-restraints excluded: chain G residue 612 LYS Chi-restraints excluded: chain G residue 624 GLU Chi-restraints excluded: chain G residue 663 MET Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 381 THR Chi-restraints excluded: chain D residue 477 LYS Chi-restraints excluded: chain D residue 551 ASP Chi-restraints excluded: chain D residue 704 LEU Chi-restraints excluded: chain D residue 741 THR Chi-restraints excluded: chain H residue 148 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 242 MET Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 407 ASP Chi-restraints excluded: chain H residue 482 GLU Chi-restraints excluded: chain H residue 612 LYS Chi-restraints excluded: chain H residue 672 ILE Chi-restraints excluded: chain H residue 695 ILE Chi-restraints excluded: chain E residue 24 LEU Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 372 THR Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain E residue 421 THR Chi-restraints excluded: chain E residue 466 LYS Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 704 LEU Chi-restraints excluded: chain E residue 705 LEU Chi-restraints excluded: chain E residue 714 ASN Chi-restraints excluded: chain I residue 121 ASP Chi-restraints excluded: chain I residue 148 LYS Chi-restraints excluded: chain I residue 183 GLU Chi-restraints excluded: chain I residue 195 VAL Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain I residue 407 ASP Chi-restraints excluded: chain I residue 482 GLU Chi-restraints excluded: chain I residue 517 LYS Chi-restraints excluded: chain I residue 608 ASN Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain F residue 183 GLU Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 242 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 407 ASP Chi-restraints excluded: chain F residue 482 GLU Chi-restraints excluded: chain F residue 619 VAL Chi-restraints excluded: chain F residue 624 GLU Chi-restraints excluded: chain F residue 695 ILE Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 53 SER Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 143 MET Chi-restraints excluded: chain J residue 199 SER Chi-restraints excluded: chain J residue 242 MET Chi-restraints excluded: chain J residue 295 ILE Chi-restraints excluded: chain J residue 372 THR Chi-restraints excluded: chain J residue 381 THR Chi-restraints excluded: chain J residue 485 LYS Chi-restraints excluded: chain J residue 551 ASP Chi-restraints excluded: chain J residue 579 MET Chi-restraints excluded: chain J residue 612 LYS Chi-restraints excluded: chain J residue 619 VAL Chi-restraints excluded: chain J residue 692 ASN Chi-restraints excluded: chain J residue 706 SER Chi-restraints excluded: chain J residue 741 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 729 optimal weight: 2.9990 chunk 945 optimal weight: 4.9990 chunk 1267 optimal weight: 30.0000 chunk 364 optimal weight: 3.9990 chunk 1097 optimal weight: 9.9990 chunk 175 optimal weight: 1.9990 chunk 330 optimal weight: 4.9990 chunk 1191 optimal weight: 10.0000 chunk 498 optimal weight: 9.9990 chunk 1223 optimal weight: 6.9990 chunk 150 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 607 ASN B 480 ASN K 480 ASN P 69 GLN P 480 ASN P 643 GLN L 480 ASN L 643 GLN Q 480 ASN M 480 ASN M 643 GLN R 607 ASN N 311 GLN N 480 ASN N 607 ASN N 643 GLN S 311 GLN S 480 ASN S 643 GLN O 470 ASN T 480 ASN G 480 ASN D 382 HIS D 670 GLN H 153 HIS H 607 ASN E 470 ASN E 670 GLN I 607 ASN I 646 ASN F 480 ASN ** F 747 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 470 ASN J 717 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4162 r_free = 0.4162 target = 0.178792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.112865 restraints weight = 115816.990| |-----------------------------------------------------------------------------| r_work (start): 0.3279 rms_B_bonded: 1.52 r_work: 0.3107 rms_B_bonded: 1.53 restraints_weight: 0.5000 r_work: 0.3001 rms_B_bonded: 2.47 restraints_weight: 0.2500 r_work (final): 0.3001 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8711 moved from start: 0.2828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 123480 Z= 0.249 Angle : 0.576 9.942 167560 Z= 0.309 Chirality : 0.045 0.213 18020 Planarity : 0.004 0.069 21980 Dihedral : 8.680 153.355 16877 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 2.28 % Allowed : 19.26 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.33 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.07), residues: 15000 helix: 1.76 (0.06), residues: 6840 sheet: 0.43 (0.12), residues: 1840 loop : 0.12 (0.08), residues: 6320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP E 727 HIS 0.007 0.001 HIS S 418 PHE 0.018 0.002 PHE R 356 TYR 0.025 0.002 TYR Q 669 ARG 0.012 0.001 ARG H 187 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 65271.00 seconds wall clock time: 1092 minutes 10.54 seconds (65530.54 seconds total)