Starting phenix.real_space_refine on Sun Mar 17 02:08:56 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.81 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8i4m_35175/03_2024/8i4m_35175.pdb" } resolution = 3.81 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 414 5.16 5 C 83886 2.51 5 N 23100 2.21 5 O 27000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "S TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 33": "OD1" <-> "OD2" Residue "S GLU 92": "OE1" <-> "OE2" Residue "S GLU 98": "OE1" <-> "OE2" Residue "S GLU 198": "OE1" <-> "OE2" Residue "S PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 233": "OE1" <-> "OE2" Residue "S GLU 264": "OE1" <-> "OE2" Residue "S TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 519": "OE1" <-> "OE2" Residue "S GLU 540": "OE1" <-> "OE2" Residue "T ASP 43": "OD1" <-> "OD2" Residue "T GLU 54": "OE1" <-> "OE2" Residue "T TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 98": "OE1" <-> "OE2" Residue "T GLU 112": "OE1" <-> "OE2" Residue "T PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 125": "OE1" <-> "OE2" Residue "T ASP 160": "OD1" <-> "OD2" Residue "T PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 233": "OE1" <-> "OE2" Residue "T TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 290": "OE1" <-> "OE2" Residue "T GLU 349": "OE1" <-> "OE2" Residue "T GLU 370": "OE1" <-> "OE2" Residue "T GLU 540": "OE1" <-> "OE2" Residue "T GLU 563": "OE1" <-> "OE2" Residue "U GLU 54": "OE1" <-> "OE2" Residue "U PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 188": "OE1" <-> "OE2" Residue "U GLU 189": "OE1" <-> "OE2" Residue "U GLU 198": "OE1" <-> "OE2" Residue "U PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 328": "OD1" <-> "OD2" Residue "U PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 519": "OE1" <-> "OE2" Residue "U GLU 540": "OE1" <-> "OE2" Residue "U GLU 563": "OE1" <-> "OE2" Residue "V GLU 54": "OE1" <-> "OE2" Residue "V ASP 65": "OD1" <-> "OD2" Residue "V PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 189": "OE1" <-> "OE2" Residue "V GLU 198": "OE1" <-> "OE2" Residue "V PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 226": "OD1" <-> "OD2" Residue "V TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 233": "OE1" <-> "OE2" Residue "V GLU 290": "OE1" <-> "OE2" Residue "V GLU 540": "OE1" <-> "OE2" Residue "W GLU 54": "OE1" <-> "OE2" Residue "W PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 118": "OD1" <-> "OD2" Residue "W GLU 125": "OE1" <-> "OE2" Residue "W GLU 133": "OE1" <-> "OE2" Residue "W TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 233": "OE1" <-> "OE2" Residue "W ASP 328": "OD1" <-> "OD2" Residue "W GLU 352": "OE1" <-> "OE2" Residue "W GLU 370": "OE1" <-> "OE2" Residue "W TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 509": "OE1" <-> "OE2" Residue "W GLU 519": "OE1" <-> "OE2" Residue "W GLU 563": "OE1" <-> "OE2" Residue "X TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 33": "OD1" <-> "OD2" Residue "X GLU 92": "OE1" <-> "OE2" Residue "X GLU 98": "OE1" <-> "OE2" Residue "X GLU 189": "OE1" <-> "OE2" Residue "X GLU 198": "OE1" <-> "OE2" Residue "X PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 233": "OE1" <-> "OE2" Residue "X GLU 264": "OE1" <-> "OE2" Residue "X TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 540": "OE1" <-> "OE2" Residue "Y TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 54": "OE1" <-> "OE2" Residue "Y GLU 125": "OE1" <-> "OE2" Residue "Y GLU 133": "OE1" <-> "OE2" Residue "Y GLU 188": "OE1" <-> "OE2" Residue "Y ASP 226": "OD1" <-> "OD2" Residue "Y TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 249": "OD1" <-> "OD2" Residue "Y ASP 277": "OD1" <-> "OD2" Residue "Y GLU 290": "OE1" <-> "OE2" Residue "Y ASP 328": "OD1" <-> "OD2" Residue "Y TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 538": "OD1" <-> "OD2" Residue "Y GLU 540": "OE1" <-> "OE2" Residue "Y GLU 563": "OE1" <-> "OE2" Residue "Z GLU 54": "OE1" <-> "OE2" Residue "Z PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 188": "OE1" <-> "OE2" Residue "Z GLU 198": "OE1" <-> "OE2" Residue "Z PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 352": "OE1" <-> "OE2" Residue "Z PHE 357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 519": "OE1" <-> "OE2" Residue "Z GLU 540": "OE1" <-> "OE2" Residue "Z GLU 563": "OE1" <-> "OE2" Residue "a TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 43": "OD1" <-> "OD2" Residue "a GLU 54": "OE1" <-> "OE2" Residue "a GLU 98": "OE1" <-> "OE2" Residue "a GLU 112": "OE1" <-> "OE2" Residue "a ASP 160": "OD1" <-> "OD2" Residue "a GLU 188": "OE1" <-> "OE2" Residue "a PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 233": "OE1" <-> "OE2" Residue "a GLU 352": "OE1" <-> "OE2" Residue "a GLU 370": "OE1" <-> "OE2" Residue "a GLU 540": "OE1" <-> "OE2" Residue "a GLU 563": "OE1" <-> "OE2" Residue "b GLU 54": "OE1" <-> "OE2" Residue "b ASP 65": "OD1" <-> "OD2" Residue "b PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 189": "OE1" <-> "OE2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "b PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 226": "OD1" <-> "OD2" Residue "b TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 233": "OE1" <-> "OE2" Residue "b TYR 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 290": "OE1" <-> "OE2" Residue "b GLU 370": "OE1" <-> "OE2" Residue "b GLU 519": "OE1" <-> "OE2" Residue "b GLU 540": "OE1" <-> "OE2" Residue "c GLU 54": "OE1" <-> "OE2" Residue "c PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 118": "OD1" <-> "OD2" Residue "c GLU 125": "OE1" <-> "OE2" Residue "c GLU 133": "OE1" <-> "OE2" Residue "c TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 328": "OD1" <-> "OD2" Residue "c GLU 352": "OE1" <-> "OE2" Residue "c TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 398": "OE1" <-> "OE2" Residue "c GLU 509": "OE1" <-> "OE2" Residue "c GLU 519": "OE1" <-> "OE2" Residue "c GLU 563": "OE1" <-> "OE2" Residue "d TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 54": "OE1" <-> "OE2" Residue "d GLU 125": "OE1" <-> "OE2" Residue "d GLU 133": "OE1" <-> "OE2" Residue "d GLU 188": "OE1" <-> "OE2" Residue "d ASP 226": "OD1" <-> "OD2" Residue "d TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 233": "OE1" <-> "OE2" Residue "d ASP 277": "OD1" <-> "OD2" Residue "d GLU 290": "OE1" <-> "OE2" Residue "d ASP 328": "OD1" <-> "OD2" Residue "d GLU 370": "OE1" <-> "OE2" Residue "d TYR 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 398": "OE1" <-> "OE2" Residue "d GLU 563": "OE1" <-> "OE2" Residue "A GLU 40": "OE1" <-> "OE2" Residue "A TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 389": "OD1" <-> "OD2" Residue "A ASP 452": "OD1" <-> "OD2" Residue "A ASP 468": "OD1" <-> "OD2" Residue "A ASP 479": "OD1" <-> "OD2" Residue "A ASP 783": "OD1" <-> "OD2" Residue "B GLU 276": "OE1" <-> "OE2" Residue "B PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 468": "OD1" <-> "OD2" Residue "B ASP 479": "OD1" <-> "OD2" Residue "B ASP 560": "OD1" <-> "OD2" Residue "B PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 684": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 468": "OD1" <-> "OD2" Residue "C TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 534": "OD1" <-> "OD2" Residue "C ASP 560": "OD1" <-> "OD2" Residue "C TYR 569": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 576": "OE1" <-> "OE2" Residue "C PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 722": "OD1" <-> "OD2" Residue "D GLU 40": "OE1" <-> "OE2" Residue "D TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 228": "OD1" <-> "OD2" Residue "D PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 389": "OD1" <-> "OD2" Residue "D ASP 468": "OD1" <-> "OD2" Residue "D ASP 479": "OD1" <-> "OD2" Residue "D ASP 783": "OD1" <-> "OD2" Residue "D GLU 796": "OE1" <-> "OE2" Residue "E TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 468": "OD1" <-> "OD2" Residue "E ASP 479": "OD1" <-> "OD2" Residue "E ASP 560": "OD1" <-> "OD2" Residue "E PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 684": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 801": "OE1" <-> "OE2" Residue "F TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 468": "OD1" <-> "OD2" Residue "F GLU 512": "OE1" <-> "OE2" Residue "F TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 535": "OD1" <-> "OD2" Residue "F ASP 560": "OD1" <-> "OD2" Residue "F TYR 569": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 576": "OE1" <-> "OE2" Residue "F PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 737": "OD1" <-> "OD2" Residue "G TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 109": "OD1" <-> "OD2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G ASP 123": "OD1" <-> "OD2" Residue "G PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 159": "OE1" <-> "OE2" Residue "I GLU 85": "OE1" <-> "OE2" Residue "I TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 88": "OD1" <-> "OD2" Residue "I ASP 90": "OD1" <-> "OD2" Residue "I ASP 109": "OD1" <-> "OD2" Residue "I ASP 111": "OD1" <-> "OD2" Residue "I ASP 115": "OD1" <-> "OD2" Residue "I ASP 123": "OD1" <-> "OD2" Residue "I GLU 143": "OE1" <-> "OE2" Residue "J TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 123": "OD1" <-> "OD2" Residue "J GLU 169": "OE1" <-> "OE2" Residue "K ASP 9": "OD1" <-> "OD2" Residue "K GLU 50": "OE1" <-> "OE2" Residue "K TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 90": "OD1" <-> "OD2" Residue "K ASP 111": "OD1" <-> "OD2" Residue "K PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 121": "OE1" <-> "OE2" Residue "q GLU 37": "OE1" <-> "OE2" Residue "q ASP 42": "OD1" <-> "OD2" Residue "q TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 109": "OD1" <-> "OD2" Residue "q ASP 115": "OD1" <-> "OD2" Residue "q ASP 123": "OD1" <-> "OD2" Residue "q PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 159": "OE1" <-> "OE2" Residue "r GLU 169": "OE1" <-> "OE2" Residue "s ASP 42": "OD1" <-> "OD2" Residue "s GLU 85": "OE1" <-> "OE2" Residue "s TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 88": "OD1" <-> "OD2" Residue "s ASP 90": "OD1" <-> "OD2" Residue "s ASP 123": "OD1" <-> "OD2" Residue "t TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 123": "OD1" <-> "OD2" Residue "t GLU 143": "OE1" <-> "OE2" Residue "u ASP 42": "OD1" <-> "OD2" Residue "u TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 88": "OD1" <-> "OD2" Residue "u ASP 90": "OD1" <-> "OD2" Residue "u ASP 111": "OD1" <-> "OD2" Residue "u PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 115": "OD1" <-> "OD2" Residue "v GLU 121": "OE1" <-> "OE2" Residue "v GLU 168": "OE1" <-> "OE2" Residue "v GLU 175": "OE1" <-> "OE2" Residue "e TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e GLU 102": "OE1" <-> "OE2" Residue "e GLU 111": "OE1" <-> "OE2" Residue "e TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 28": "OE1" <-> "OE2" Residue "f GLU 111": "OE1" <-> "OE2" Residue "g GLU 27": "OE1" <-> "OE2" Residue "g GLU 38": "OE1" <-> "OE2" Residue "g GLU 102": "OE1" <-> "OE2" Residue "h GLU 17": "OE1" <-> "OE2" Residue "h GLU 28": "OE1" <-> "OE2" Residue "h PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 111": "OE1" <-> "OE2" Residue "j GLU 17": "OE1" <-> "OE2" Residue "j GLU 28": "OE1" <-> "OE2" Residue "j GLU 111": "OE1" <-> "OE2" Residue "j ASP 172": "OD1" <-> "OD2" Residue "l GLU 27": "OE1" <-> "OE2" Residue "l GLU 28": "OE1" <-> "OE2" Residue "l GLU 38": "OE1" <-> "OE2" Residue "l GLU 102": "OE1" <-> "OE2" Residue "l GLU 111": "OE1" <-> "OE2" Residue "i TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 27": "OE1" <-> "OE2" Residue "i GLU 111": "OE1" <-> "OE2" Residue "i TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 27": "OE1" <-> "OE2" Residue "k GLU 28": "OE1" <-> "OE2" Residue "k GLU 38": "OE1" <-> "OE2" Residue "k GLU 73": "OE1" <-> "OE2" Residue "k GLU 111": "OE1" <-> "OE2" Residue "m GLU 38": "OE1" <-> "OE2" Residue "m GLU 111": "OE1" <-> "OE2" Residue "m ASP 147": "OD1" <-> "OD2" Residue "n TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 38": "OE1" <-> "OE2" Residue "n GLU 111": "OE1" <-> "OE2" Residue "n TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 28": "OE1" <-> "OE2" Residue "o GLU 111": "OE1" <-> "OE2" Residue "p GLU 27": "OE1" <-> "OE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p GLU 102": "OE1" <-> "OE2" Residue "p ASP 147": "OD1" <-> "OD2" Residue "M GLU 38": "OE1" <-> "OE2" Residue "M PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 111": "OE1" <-> "OE2" Residue "N GLU 17": "OE1" <-> "OE2" Residue "N GLU 38": "OE1" <-> "OE2" Residue "N GLU 102": "OE1" <-> "OE2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ASP 172": "OD1" <-> "OD2" Residue "O GLU 17": "OE1" <-> "OE2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 28": "OE1" <-> "OE2" Residue "O GLU 38": "OE1" <-> "OE2" Residue "O GLU 102": "OE1" <-> "OE2" Residue "O GLU 111": "OE1" <-> "OE2" Residue "P TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 28": "OE1" <-> "OE2" Residue "P GLU 38": "OE1" <-> "OE2" Residue "P GLU 102": "OE1" <-> "OE2" Residue "P GLU 111": "OE1" <-> "OE2" Residue "P ASP 123": "OD1" <-> "OD2" Residue "Q GLU 27": "OE1" <-> "OE2" Residue "Q GLU 28": "OE1" <-> "OE2" Residue "Q GLU 38": "OE1" <-> "OE2" Residue "Q GLU 73": "OE1" <-> "OE2" Residue "Q GLU 111": "OE1" <-> "OE2" Residue "R GLU 17": "OE1" <-> "OE2" Residue "R GLU 111": "OE1" <-> "OE2" Residue "R ASP 147": "OD1" <-> "OD2" 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: 134400 Number of models: 1 Model: "" Number of chains: 48 Chain: "S" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "T" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "U" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "V" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "W" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "X" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "Y" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "Z" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "a" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "b" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "c" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "d" Number of atoms: 4368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 564, 4368 Classifications: {'peptide': 564} Link IDs: {'PTRANS': 19, 'TRANS': 544} Chain: "A" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "B" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "C" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "D" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "E" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "F" Number of atoms: 6159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6159 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 44, 'TRANS': 761} Chain: "G" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "H" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "I" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "J" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "K" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "L" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "q" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "r" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "s" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "t" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "u" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "v" Number of atoms: 1582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1582 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 5, 'TRANS': 192} Chain: "e" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "f" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "g" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "h" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "j" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "l" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "i" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "k" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "m" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "n" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "o" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "p" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "M" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "N" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "O" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "P" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "Q" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Chain: "R" Number of atoms: 1447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1447 Classifications: {'peptide': 192} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 187} Time building chain proxies: 48.13, per 1000 atoms: 0.36 Number of scatterers: 134400 At special positions: 0 Unit cell: (300.9, 277.1, 357, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 414 16.00 O 27000 8.00 N 23100 7.00 C 83886 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 37.84 Conformation dependent library (CDL) restraints added in 17.2 seconds 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32676 Finding SS restraints... Secondary structure from input PDB file: 478 helices and 237 sheets defined 33.0% alpha, 18.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.68 Creating SS restraints... Processing helix chain 'S' and resid 22 through 49 removed outlier: 4.403A pdb=" N VAL S 32 " --> pdb=" O GLU S 28 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ASP S 33 " --> pdb=" O GLN S 29 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N SER S 36 " --> pdb=" O VAL S 32 " (cutoff:3.500A) Proline residue: S 37 - end of helix Processing helix chain 'S' and resid 70 through 88 Processing helix chain 'S' and resid 100 through 107 Processing helix chain 'S' and resid 110 through 112 No H-bonds generated for 'chain 'S' and resid 110 through 112' Processing helix chain 'S' and resid 113 through 135 removed outlier: 3.551A pdb=" N ILE S 135 " --> pdb=" O MET S 131 " (cutoff:3.500A) Processing helix chain 'S' and resid 136 through 151 removed outlier: 3.959A pdb=" N ALA S 140 " --> pdb=" O GLY S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 169 No H-bonds generated for 'chain 'S' and resid 167 through 169' Processing helix chain 'S' and resid 193 through 195 No H-bonds generated for 'chain 'S' and resid 193 through 195' Processing helix chain 'S' and resid 196 through 200 Processing helix chain 'S' and resid 201 through 206 Processing helix chain 'S' and resid 249 through 251 No H-bonds generated for 'chain 'S' and resid 249 through 251' Processing helix chain 'S' and resid 269 through 273 Processing helix chain 'S' and resid 274 through 296 Processing helix chain 'S' and resid 309 through 316 Processing helix chain 'S' and resid 337 through 359 Processing helix chain 'S' and resid 373 through 387 Processing helix chain 'S' and resid 388 through 399 Processing helix chain 'S' and resid 399 through 414 Processing helix chain 'S' and resid 438 through 443 Processing helix chain 'S' and resid 443 through 463 Processing helix chain 'S' and resid 464 through 469 removed outlier: 4.087A pdb=" N THR S 468 " --> pdb=" O GLN S 465 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN S 469 " --> pdb=" O ALA S 466 " (cutoff:3.500A) Processing helix chain 'S' and resid 478 through 483 Processing helix chain 'S' and resid 494 through 514 Processing helix chain 'S' and resid 525 through 537 Processing helix chain 'S' and resid 538 through 553 Processing helix chain 'S' and resid 557 through 564 removed outlier: 3.787A pdb=" N THR S 562 " --> pdb=" O ASP S 559 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU S 563 " --> pdb=" O GLN S 560 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA S 564 " --> pdb=" O LEU S 561 " (cutoff:3.500A) Processing helix chain 'T' and resid 22 through 49 removed outlier: 4.080A pdb=" N VAL T 32 " --> pdb=" O GLU T 28 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ASP T 33 " --> pdb=" O GLN T 29 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N SER T 36 " --> pdb=" O VAL T 32 " (cutoff:3.500A) Proline residue: T 37 - end of helix Processing helix chain 'T' and resid 70 through 88 Processing helix chain 'T' and resid 100 through 107 Processing helix chain 'T' and resid 110 through 112 No H-bonds generated for 'chain 'T' and resid 110 through 112' Processing helix chain 'T' and resid 113 through 135 removed outlier: 3.512A pdb=" N ILE T 135 " --> pdb=" O MET T 131 " (cutoff:3.500A) Processing helix chain 'T' and resid 136 through 151 removed outlier: 4.120A pdb=" N ALA T 140 " --> pdb=" O GLY T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 167 through 169 No H-bonds generated for 'chain 'T' and resid 167 through 169' Processing helix chain 'T' and resid 193 through 195 No H-bonds generated for 'chain 'T' and resid 193 through 195' Processing helix chain 'T' and resid 196 through 200 Processing helix chain 'T' and resid 201 through 207 Processing helix chain 'T' and resid 249 through 251 No H-bonds generated for 'chain 'T' and resid 249 through 251' Processing helix chain 'T' and resid 270 through 273 Processing helix chain 'T' and resid 274 through 296 Processing helix chain 'T' and resid 309 through 316 Processing helix chain 'T' and resid 337 through 359 Processing helix chain 'T' and resid 373 through 387 Processing helix chain 'T' and resid 388 through 399 Processing helix chain 'T' and resid 399 through 414 Processing helix chain 'T' and resid 438 through 443 Processing helix chain 'T' and resid 443 through 463 Processing helix chain 'T' and resid 464 through 469 removed outlier: 4.041A pdb=" N THR T 468 " --> pdb=" O GLN T 465 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN T 469 " --> pdb=" O ALA T 466 " (cutoff:3.500A) Processing helix chain 'T' and resid 478 through 483 Processing helix chain 'T' and resid 494 through 514 Processing helix chain 'T' and resid 525 through 537 Processing helix chain 'T' and resid 538 through 553 Processing helix chain 'T' and resid 557 through 564 removed outlier: 3.678A pdb=" N THR T 562 " --> pdb=" O ASP T 559 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ALA T 564 " --> pdb=" O LEU T 561 " (cutoff:3.500A) Processing helix chain 'U' and resid 22 through 49 removed outlier: 4.332A pdb=" N VAL U 32 " --> pdb=" O GLU U 28 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ASP U 33 " --> pdb=" O GLN U 29 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N SER U 36 " --> pdb=" O VAL U 32 " (cutoff:3.500A) Proline residue: U 37 - end of helix Processing helix chain 'U' and resid 70 through 88 Processing helix chain 'U' and resid 100 through 108 Processing helix chain 'U' and resid 113 through 135 removed outlier: 3.534A pdb=" N ILE U 135 " --> pdb=" O MET U 131 " (cutoff:3.500A) Processing helix chain 'U' and resid 136 through 151 removed outlier: 4.076A pdb=" N ALA U 140 " --> pdb=" O GLY U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 167 through 169 No H-bonds generated for 'chain 'U' and resid 167 through 169' Processing helix chain 'U' and resid 196 through 200 Processing helix chain 'U' and resid 201 through 206 Processing helix chain 'U' and resid 249 through 251 No H-bonds generated for 'chain 'U' and resid 249 through 251' Processing helix chain 'U' and resid 269 through 273 Processing helix chain 'U' and resid 274 through 296 Processing helix chain 'U' and resid 309 through 316 Processing helix chain 'U' and resid 337 through 359 Processing helix chain 'U' and resid 373 through 387 Processing helix chain 'U' and resid 388 through 399 Processing helix chain 'U' and resid 399 through 414 Processing helix chain 'U' and resid 438 through 443 Processing helix chain 'U' and resid 443 through 463 Processing helix chain 'U' and resid 464 through 469 removed outlier: 4.129A pdb=" N THR U 468 " --> pdb=" O GLN U 465 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN U 469 " --> pdb=" O ALA U 466 " (cutoff:3.500A) Processing helix chain 'U' and resid 478 through 483 removed outlier: 3.533A pdb=" N ALA U 482 " --> pdb=" O ARG U 478 " (cutoff:3.500A) Processing helix chain 'U' and resid 494 through 514 Processing helix chain 'U' and resid 525 through 537 Processing helix chain 'U' and resid 538 through 553 Processing helix chain 'U' and resid 557 through 561 Processing helix chain 'V' and resid 22 through 49 removed outlier: 4.266A pdb=" N VAL V 32 " --> pdb=" O GLU V 28 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASP V 33 " --> pdb=" O GLN V 29 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N SER V 36 " --> pdb=" O VAL V 32 " (cutoff:3.500A) Proline residue: V 37 - end of helix Processing helix chain 'V' and resid 70 through 88 Processing helix chain 'V' and resid 100 through 108 Processing helix chain 'V' and resid 110 through 112 No H-bonds generated for 'chain 'V' and resid 110 through 112' Processing helix chain 'V' and resid 113 through 135 Processing helix chain 'V' and resid 136 through 151 removed outlier: 4.086A pdb=" N ALA V 140 " --> pdb=" O GLY V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 167 through 169 No H-bonds generated for 'chain 'V' and resid 167 through 169' Processing helix chain 'V' and resid 193 through 195 No H-bonds generated for 'chain 'V' and resid 193 through 195' Processing helix chain 'V' and resid 196 through 200 Processing helix chain 'V' and resid 201 through 206 Processing helix chain 'V' and resid 249 through 251 No H-bonds generated for 'chain 'V' and resid 249 through 251' Processing helix chain 'V' and resid 269 through 273 Processing helix chain 'V' and resid 274 through 296 Processing helix chain 'V' and resid 309 through 316 Processing helix chain 'V' and resid 337 through 359 Processing helix chain 'V' and resid 373 through 387 Processing helix chain 'V' and resid 388 through 399 Processing helix chain 'V' and resid 399 through 414 Processing helix chain 'V' and resid 438 through 443 Processing helix chain 'V' and resid 443 through 463 Processing helix chain 'V' and resid 464 through 469 removed outlier: 4.222A pdb=" N THR V 468 " --> pdb=" O GLN V 465 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN V 469 " --> pdb=" O ALA V 466 " (cutoff:3.500A) Processing helix chain 'V' and resid 478 through 483 Processing helix chain 'V' and resid 494 through 514 Processing helix chain 'V' and resid 525 through 537 Processing helix chain 'V' and resid 538 through 553 Processing helix chain 'V' and resid 557 through 564 removed outlier: 3.776A pdb=" N THR V 562 " --> pdb=" O ASP V 559 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLU V 563 " --> pdb=" O GLN V 560 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA V 564 " --> pdb=" O LEU V 561 " (cutoff:3.500A) Processing helix chain 'W' and resid 22 through 49 removed outlier: 4.201A pdb=" N VAL W 32 " --> pdb=" O GLU W 28 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP W 33 " --> pdb=" O GLN W 29 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N SER W 36 " --> pdb=" O VAL W 32 " (cutoff:3.500A) Proline residue: W 37 - end of helix Processing helix chain 'W' and resid 70 through 88 Processing helix chain 'W' and resid 100 through 107 Processing helix chain 'W' and resid 110 through 112 No H-bonds generated for 'chain 'W' and resid 110 through 112' Processing helix chain 'W' and resid 113 through 135 Processing helix chain 'W' and resid 136 through 151 removed outlier: 4.210A pdb=" N ALA W 140 " --> pdb=" O GLY W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 167 through 169 No H-bonds generated for 'chain 'W' and resid 167 through 169' Processing helix chain 'W' and resid 193 through 195 No H-bonds generated for 'chain 'W' and resid 193 through 195' Processing helix chain 'W' and resid 196 through 200 Processing helix chain 'W' and resid 201 through 207 Processing helix chain 'W' and resid 249 through 251 No H-bonds generated for 'chain 'W' and resid 249 through 251' Processing helix chain 'W' and resid 270 through 273 Processing helix chain 'W' and resid 274 through 296 Processing helix chain 'W' and resid 309 through 316 Processing helix chain 'W' and resid 337 through 359 Processing helix chain 'W' and resid 362 through 366 Processing helix chain 'W' and resid 373 through 388 removed outlier: 4.149A pdb=" N ILE W 388 " --> pdb=" O LEU W 384 " (cutoff:3.500A) Processing helix chain 'W' and resid 388 through 399 Processing helix chain 'W' and resid 399 through 414 Processing helix chain 'W' and resid 438 through 443 Processing helix chain 'W' and resid 443 through 463 Processing helix chain 'W' and resid 464 through 468 removed outlier: 3.555A pdb=" N THR W 468 " --> pdb=" O GLN W 465 " (cutoff:3.500A) Processing helix chain 'W' and resid 478 through 483 Processing helix chain 'W' and resid 494 through 512 Processing helix chain 'W' and resid 525 through 537 Processing helix chain 'W' and resid 538 through 553 removed outlier: 3.525A pdb=" N THR W 553 " --> pdb=" O ILE W 549 " (cutoff:3.500A) Processing helix chain 'W' and resid 557 through 564 removed outlier: 3.628A pdb=" N THR W 562 " --> pdb=" O ASP W 559 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU W 563 " --> pdb=" O GLN W 560 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ALA W 564 " --> pdb=" O LEU W 561 " (cutoff:3.500A) Processing helix chain 'X' and resid 22 through 49 removed outlier: 4.404A pdb=" N VAL X 32 " --> pdb=" O GLU X 28 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ASP X 33 " --> pdb=" O GLN X 29 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N SER X 36 " --> pdb=" O VAL X 32 " (cutoff:3.500A) Proline residue: X 37 - end of helix Processing helix chain 'X' and resid 70 through 88 Processing helix chain 'X' and resid 100 through 107 Processing helix chain 'X' and resid 110 through 112 No H-bonds generated for 'chain 'X' and resid 110 through 112' Processing helix chain 'X' and resid 113 through 135 Processing helix chain 'X' and resid 136 through 151 removed outlier: 3.996A pdb=" N ALA X 140 " --> pdb=" O GLY X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 167 through 169 No H-bonds generated for 'chain 'X' and resid 167 through 169' Processing helix chain 'X' and resid 193 through 195 No H-bonds generated for 'chain 'X' and resid 193 through 195' Processing helix chain 'X' and resid 196 through 200 Processing helix chain 'X' and resid 201 through 206 Processing helix chain 'X' and resid 249 through 251 No H-bonds generated for 'chain 'X' and resid 249 through 251' Processing helix chain 'X' and resid 269 through 273 Processing helix chain 'X' and resid 274 through 296 Processing helix chain 'X' and resid 309 through 316 Processing helix chain 'X' and resid 337 through 359 Processing helix chain 'X' and resid 373 through 387 Processing helix chain 'X' and resid 388 through 399 Processing helix chain 'X' and resid 399 through 414 Processing helix chain 'X' and resid 438 through 443 Processing helix chain 'X' and resid 443 through 463 Processing helix chain 'X' and resid 464 through 469 removed outlier: 4.088A pdb=" N THR X 468 " --> pdb=" O GLN X 465 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN X 469 " --> pdb=" O ALA X 466 " (cutoff:3.500A) Processing helix chain 'X' and resid 478 through 483 Processing helix chain 'X' and resid 494 through 514 Processing helix chain 'X' and resid 525 through 537 Processing helix chain 'X' and resid 538 through 553 Processing helix chain 'X' and resid 557 through 564 removed outlier: 3.785A pdb=" N THR X 562 " --> pdb=" O ASP X 559 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU X 563 " --> pdb=" O GLN X 560 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA X 564 " --> pdb=" O LEU X 561 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 49 removed outlier: 4.214A pdb=" N VAL Y 32 " --> pdb=" O GLU Y 28 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ASP Y 33 " --> pdb=" O GLN Y 29 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N SER Y 36 " --> pdb=" O VAL Y 32 " (cutoff:3.500A) Proline residue: Y 37 - end of helix Processing helix chain 'Y' and resid 70 through 88 Processing helix chain 'Y' and resid 100 through 107 Processing helix chain 'Y' and resid 110 through 112 No H-bonds generated for 'chain 'Y' and resid 110 through 112' Processing helix chain 'Y' and resid 113 through 135 removed outlier: 3.592A pdb=" N ILE Y 135 " --> pdb=" O MET Y 131 " (cutoff:3.500A) Processing helix chain 'Y' and resid 136 through 151 removed outlier: 3.913A pdb=" N ALA Y 140 " --> pdb=" O GLY Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 167 through 169 No H-bonds generated for 'chain 'Y' and resid 167 through 169' Processing helix chain 'Y' and resid 193 through 195 No H-bonds generated for 'chain 'Y' and resid 193 through 195' Processing helix chain 'Y' and resid 196 through 200 Processing helix chain 'Y' and resid 201 through 207 Processing helix chain 'Y' and resid 249 through 251 No H-bonds generated for 'chain 'Y' and resid 249 through 251' Processing helix chain 'Y' and resid 269 through 273 Processing helix chain 'Y' and resid 274 through 296 Processing helix chain 'Y' and resid 309 through 316 Processing helix chain 'Y' and resid 337 through 359 Processing helix chain 'Y' and resid 373 through 387 Processing helix chain 'Y' and resid 388 through 399 Processing helix chain 'Y' and resid 399 through 414 Processing helix chain 'Y' and resid 438 through 443 Processing helix chain 'Y' and resid 443 through 463 Processing helix chain 'Y' and resid 464 through 469 removed outlier: 3.698A pdb=" N MET Y 467 " --> pdb=" O PRO Y 464 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N THR Y 468 " --> pdb=" O GLN Y 465 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLN Y 469 " --> pdb=" O ALA Y 466 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 464 through 469' Processing helix chain 'Y' and resid 478 through 483 Processing helix chain 'Y' and resid 494 through 514 Processing helix chain 'Y' and resid 525 through 537 Processing helix chain 'Y' and resid 538 through 553 Processing helix chain 'Y' and resid 557 through 564 removed outlier: 3.749A pdb=" N THR Y 562 " --> pdb=" O ASP Y 559 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU Y 563 " --> pdb=" O GLN Y 560 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA Y 564 " --> pdb=" O LEU Y 561 " (cutoff:3.500A) Processing helix chain 'Z' and resid 22 through 49 removed outlier: 4.334A pdb=" N VAL Z 32 " --> pdb=" O GLU Z 28 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ASP Z 33 " --> pdb=" O GLN Z 29 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N SER Z 36 " --> pdb=" O VAL Z 32 " (cutoff:3.500A) Proline residue: Z 37 - end of helix Processing helix chain 'Z' and resid 70 through 88 Processing helix chain 'Z' and resid 100 through 108 removed outlier: 3.538A pdb=" N ILE Z 104 " --> pdb=" O ASP Z 100 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 112 No H-bonds generated for 'chain 'Z' and resid 110 through 112' Processing helix chain 'Z' and resid 113 through 135 removed outlier: 3.541A pdb=" N ILE Z 135 " --> pdb=" O MET Z 131 " (cutoff:3.500A) Processing helix chain 'Z' and resid 136 through 151 removed outlier: 4.051A pdb=" N ALA Z 140 " --> pdb=" O GLY Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 167 through 169 No H-bonds generated for 'chain 'Z' and resid 167 through 169' Processing helix chain 'Z' and resid 196 through 200 Processing helix chain 'Z' and resid 201 through 206 Processing helix chain 'Z' and resid 249 through 251 No H-bonds generated for 'chain 'Z' and resid 249 through 251' Processing helix chain 'Z' and resid 269 through 273 Processing helix chain 'Z' and resid 274 through 296 Processing helix chain 'Z' and resid 309 through 316 Processing helix chain 'Z' and resid 337 through 359 Processing helix chain 'Z' and resid 373 through 387 Processing helix chain 'Z' and resid 388 through 399 Processing helix chain 'Z' and resid 399 through 414 Processing helix chain 'Z' and resid 438 through 443 Processing helix chain 'Z' and resid 443 through 463 Processing helix chain 'Z' and resid 464 through 469 removed outlier: 4.125A pdb=" N THR Z 468 " --> pdb=" O GLN Z 465 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN Z 469 " --> pdb=" O ALA Z 466 " (cutoff:3.500A) Processing helix chain 'Z' and resid 478 through 483 removed outlier: 3.532A pdb=" N ALA Z 482 " --> pdb=" O ARG Z 478 " (cutoff:3.500A) Processing helix chain 'Z' and resid 494 through 514 Processing helix chain 'Z' and resid 525 through 537 Processing helix chain 'Z' and resid 538 through 553 Processing helix chain 'Z' and resid 557 through 561 Processing helix chain 'a' and resid 22 through 49 removed outlier: 4.093A pdb=" N VAL a 32 " --> pdb=" O GLU a 28 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N ASP a 33 " --> pdb=" O GLN a 29 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N SER a 36 " --> pdb=" O VAL a 32 " (cutoff:3.500A) Proline residue: a 37 - end of helix Processing helix chain 'a' and resid 70 through 88 Processing helix chain 'a' and resid 100 through 107 Processing helix chain 'a' and resid 110 through 112 No H-bonds generated for 'chain 'a' and resid 110 through 112' Processing helix chain 'a' and resid 113 through 135 removed outlier: 3.556A pdb=" N ILE a 135 " --> pdb=" O MET a 131 " (cutoff:3.500A) Processing helix chain 'a' and resid 136 through 151 removed outlier: 4.087A pdb=" N ALA a 140 " --> pdb=" O GLY a 136 " (cutoff:3.500A) Processing helix chain 'a' and resid 167 through 169 No H-bonds generated for 'chain 'a' and resid 167 through 169' Processing helix chain 'a' and resid 193 through 195 No H-bonds generated for 'chain 'a' and resid 193 through 195' Processing helix chain 'a' and resid 196 through 200 Processing helix chain 'a' and resid 201 through 207 Processing helix chain 'a' and resid 249 through 251 No H-bonds generated for 'chain 'a' and resid 249 through 251' Processing helix chain 'a' and resid 270 through 273 Processing helix chain 'a' and resid 274 through 296 Processing helix chain 'a' and resid 309 through 316 Processing helix chain 'a' and resid 337 through 359 Processing helix chain 'a' and resid 373 through 387 Processing helix chain 'a' and resid 388 through 399 Processing helix chain 'a' and resid 399 through 414 Processing helix chain 'a' and resid 438 through 443 Processing helix chain 'a' and resid 443 through 463 Processing helix chain 'a' and resid 464 through 469 removed outlier: 4.067A pdb=" N THR a 468 " --> pdb=" O GLN a 465 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN a 469 " --> pdb=" O ALA a 466 " (cutoff:3.500A) Processing helix chain 'a' and resid 478 through 483 Processing helix chain 'a' and resid 494 through 514 Processing helix chain 'a' and resid 525 through 537 Processing helix chain 'a' and resid 538 through 553 Processing helix chain 'a' and resid 557 through 564 removed outlier: 3.678A pdb=" N THR a 562 " --> pdb=" O ASP a 559 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA a 564 " --> pdb=" O LEU a 561 " (cutoff:3.500A) Processing helix chain 'b' and resid 22 through 49 removed outlier: 4.246A pdb=" N VAL b 32 " --> pdb=" O GLU b 28 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ASP b 33 " --> pdb=" O GLN b 29 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N SER b 36 " --> pdb=" O VAL b 32 " (cutoff:3.500A) Proline residue: b 37 - end of helix Processing helix chain 'b' and resid 70 through 88 Processing helix chain 'b' and resid 100 through 108 Processing helix chain 'b' and resid 110 through 112 No H-bonds generated for 'chain 'b' and resid 110 through 112' Processing helix chain 'b' and resid 113 through 135 Processing helix chain 'b' and resid 136 through 151 removed outlier: 4.047A pdb=" N ALA b 140 " --> pdb=" O GLY b 136 " (cutoff:3.500A) Processing helix chain 'b' and resid 167 through 169 No H-bonds generated for 'chain 'b' and resid 167 through 169' Processing helix chain 'b' and resid 193 through 195 No H-bonds generated for 'chain 'b' and resid 193 through 195' Processing helix chain 'b' and resid 196 through 200 Processing helix chain 'b' and resid 201 through 206 Processing helix chain 'b' and resid 249 through 251 No H-bonds generated for 'chain 'b' and resid 249 through 251' Processing helix chain 'b' and resid 269 through 273 Processing helix chain 'b' and resid 274 through 296 Processing helix chain 'b' and resid 309 through 316 Processing helix chain 'b' and resid 337 through 359 Processing helix chain 'b' and resid 373 through 387 Processing helix chain 'b' and resid 388 through 399 Processing helix chain 'b' and resid 399 through 414 Processing helix chain 'b' and resid 438 through 443 Processing helix chain 'b' and resid 443 through 463 Processing helix chain 'b' and resid 464 through 469 removed outlier: 4.236A pdb=" N THR b 468 " --> pdb=" O GLN b 465 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN b 469 " --> pdb=" O ALA b 466 " (cutoff:3.500A) Processing helix chain 'b' and resid 478 through 483 Processing helix chain 'b' and resid 494 through 514 Processing helix chain 'b' and resid 525 through 537 Processing helix chain 'b' and resid 538 through 553 Processing helix chain 'b' and resid 557 through 564 removed outlier: 3.777A pdb=" N THR b 562 " --> pdb=" O ASP b 559 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU b 563 " --> pdb=" O GLN b 560 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA b 564 " --> pdb=" O LEU b 561 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 49 removed outlier: 4.203A pdb=" N VAL c 32 " --> pdb=" O GLU c 28 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ASP c 33 " --> pdb=" O GLN c 29 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N SER c 36 " --> pdb=" O VAL c 32 " (cutoff:3.500A) Proline residue: c 37 - end of helix Processing helix chain 'c' and resid 70 through 88 Processing helix chain 'c' and resid 100 through 107 Processing helix chain 'c' and resid 110 through 112 No H-bonds generated for 'chain 'c' and resid 110 through 112' Processing helix chain 'c' and resid 113 through 135 Processing helix chain 'c' and resid 136 through 151 removed outlier: 4.216A pdb=" N ALA c 140 " --> pdb=" O GLY c 136 " (cutoff:3.500A) Processing helix chain 'c' and resid 167 through 169 No H-bonds generated for 'chain 'c' and resid 167 through 169' Processing helix chain 'c' and resid 193 through 195 No H-bonds generated for 'chain 'c' and resid 193 through 195' Processing helix chain 'c' and resid 196 through 200 Processing helix chain 'c' and resid 201 through 207 Processing helix chain 'c' and resid 249 through 251 No H-bonds generated for 'chain 'c' and resid 249 through 251' Processing helix chain 'c' and resid 270 through 273 Processing helix chain 'c' and resid 274 through 296 Processing helix chain 'c' and resid 309 through 316 Processing helix chain 'c' and resid 337 through 359 Processing helix chain 'c' and resid 362 through 366 removed outlier: 3.562A pdb=" N ILE c 365 " --> pdb=" O ASN c 362 " (cutoff:3.500A) Processing helix chain 'c' and resid 373 through 388 removed outlier: 4.145A pdb=" N ILE c 388 " --> pdb=" O LEU c 384 " (cutoff:3.500A) Processing helix chain 'c' and resid 388 through 399 Processing helix chain 'c' and resid 399 through 414 Processing helix chain 'c' and resid 438 through 443 Processing helix chain 'c' and resid 443 through 463 Processing helix chain 'c' and resid 464 through 468 removed outlier: 3.582A pdb=" N THR c 468 " --> pdb=" O GLN c 465 " (cutoff:3.500A) Processing helix chain 'c' and resid 478 through 483 Processing helix chain 'c' and resid 494 through 512 Processing helix chain 'c' and resid 525 through 537 Processing helix chain 'c' and resid 538 through 553 Processing helix chain 'c' and resid 557 through 564 removed outlier: 3.629A pdb=" N THR c 562 " --> pdb=" O ASP c 559 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU c 563 " --> pdb=" O GLN c 560 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ALA c 564 " --> pdb=" O LEU c 561 " (cutoff:3.500A) Processing helix chain 'd' and resid 22 through 49 removed outlier: 4.212A pdb=" N VAL d 32 " --> pdb=" O GLU d 28 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ASP d 33 " --> pdb=" O GLN d 29 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N SER d 36 " --> pdb=" O VAL d 32 " (cutoff:3.500A) Proline residue: d 37 - end of helix Processing helix chain 'd' and resid 70 through 88 Processing helix chain 'd' and resid 100 through 107 Processing helix chain 'd' and resid 110 through 112 No H-bonds generated for 'chain 'd' and resid 110 through 112' Processing helix chain 'd' and resid 113 through 135 removed outlier: 3.583A pdb=" N ILE d 135 " --> pdb=" O MET d 131 " (cutoff:3.500A) Processing helix chain 'd' and resid 136 through 151 removed outlier: 3.914A pdb=" N ALA d 140 " --> pdb=" O GLY d 136 " (cutoff:3.500A) Processing helix chain 'd' and resid 167 through 169 No H-bonds generated for 'chain 'd' and resid 167 through 169' Processing helix chain 'd' and resid 193 through 195 No H-bonds generated for 'chain 'd' and resid 193 through 195' Processing helix chain 'd' and resid 196 through 200 Processing helix chain 'd' and resid 201 through 207 Processing helix chain 'd' and resid 249 through 251 No H-bonds generated for 'chain 'd' and resid 249 through 251' Processing helix chain 'd' and resid 269 through 273 Processing helix chain 'd' and resid 274 through 296 Processing helix chain 'd' and resid 309 through 316 Processing helix chain 'd' and resid 337 through 360 Processing helix chain 'd' and resid 373 through 387 Processing helix chain 'd' and resid 388 through 399 Processing helix chain 'd' and resid 399 through 414 Processing helix chain 'd' and resid 438 through 443 Processing helix chain 'd' and resid 443 through 463 Processing helix chain 'd' and resid 464 through 469 removed outlier: 3.690A pdb=" N MET d 467 " --> pdb=" O PRO d 464 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N THR d 468 " --> pdb=" O GLN d 465 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLN d 469 " --> pdb=" O ALA d 466 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 464 through 469' Processing helix chain 'd' and resid 478 through 483 Processing helix chain 'd' and resid 494 through 514 Processing helix chain 'd' and resid 525 through 537 Processing helix chain 'd' and resid 538 through 553 Processing helix chain 'd' and resid 557 through 564 removed outlier: 3.722A pdb=" N THR d 562 " --> pdb=" O ASP d 559 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU d 563 " --> pdb=" O GLN d 560 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ALA d 564 " --> pdb=" O LEU d 561 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 108 Processing helix chain 'A' and resid 112 through 116 Processing helix chain 'A' and resid 185 through 198 Processing helix chain 'A' and resid 244 through 248 Processing helix chain 'A' and resid 263 through 267 Processing helix chain 'A' and resid 600 through 604 Processing helix chain 'A' and resid 660 through 664 Processing helix chain 'A' and resid 774 through 776 No H-bonds generated for 'chain 'A' and resid 774 through 776' Processing helix chain 'B' and resid 104 through 108 Processing helix chain 'B' and resid 112 through 116 Processing helix chain 'B' and resid 185 through 198 Processing helix chain 'B' and resid 244 through 248 Processing helix chain 'B' and resid 263 through 267 Processing helix chain 'B' and resid 600 through 604 Processing helix chain 'B' and resid 660 through 664 Processing helix chain 'B' and resid 774 through 776 No H-bonds generated for 'chain 'B' and resid 774 through 776' Processing helix chain 'C' and resid 104 through 108 removed outlier: 3.552A pdb=" N ASN C 108 " --> pdb=" O SER C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'C' and resid 185 through 198 Processing helix chain 'C' and resid 244 through 248 Processing helix chain 'C' and resid 263 through 267 Processing helix chain 'C' and resid 600 through 604 Processing helix chain 'C' and resid 660 through 664 Processing helix chain 'D' and resid 104 through 108 Processing helix chain 'D' and resid 112 through 116 Processing helix chain 'D' and resid 185 through 198 Processing helix chain 'D' and resid 244 through 248 Processing helix chain 'D' and resid 263 through 267 Processing helix chain 'D' and resid 600 through 604 Processing helix chain 'D' and resid 660 through 664 Processing helix chain 'D' and resid 774 through 776 No H-bonds generated for 'chain 'D' and resid 774 through 776' Processing helix chain 'E' and resid 104 through 108 Processing helix chain 'E' and resid 112 through 116 Processing helix chain 'E' and resid 185 through 198 Processing helix chain 'E' and resid 244 through 248 Processing helix chain 'E' and resid 263 through 267 Processing helix chain 'E' and resid 600 through 604 Processing helix chain 'E' and resid 660 through 664 Processing helix chain 'E' and resid 774 through 776 No H-bonds generated for 'chain 'E' and resid 774 through 776' Processing helix chain 'F' and resid 19 through 23 removed outlier: 3.783A pdb=" N ARG F 23 " --> pdb=" O ALA F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 108 removed outlier: 3.554A pdb=" N ASN F 108 " --> pdb=" O SER F 105 " (cutoff:3.500A) Processing helix chain 'F' and resid 112 through 116 Processing helix chain 'F' and resid 185 through 198 Processing helix chain 'F' and resid 244 through 248 Processing helix chain 'F' and resid 263 through 267 Processing helix chain 'F' and resid 600 through 604 Processing helix chain 'F' and resid 660 through 664 Processing helix chain 'G' and resid 6 through 19 Processing helix chain 'G' and resid 32 through 49 Processing helix chain 'G' and resid 50 through 51 No H-bonds generated for 'chain 'G' and resid 50 through 51' Processing helix chain 'G' and resid 52 through 54 No H-bonds generated for 'chain 'G' and resid 52 through 54' Processing helix chain 'G' and resid 126 through 146 Processing helix chain 'G' and resid 149 through 175 removed outlier: 3.734A pdb=" N GLU G 175 " --> pdb=" O THR G 171 " (cutoff:3.500A) Processing helix chain 'H' and resid 6 through 19 Processing helix chain 'H' and resid 32 through 49 Processing helix chain 'H' and resid 126 through 146 Processing helix chain 'H' and resid 149 through 175 Processing helix chain 'I' and resid 6 through 19 Processing helix chain 'I' and resid 32 through 49 Processing helix chain 'I' and resid 126 through 146 Processing helix chain 'I' and resid 149 through 175 removed outlier: 3.610A pdb=" N GLU I 175 " --> pdb=" O THR I 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 6 through 19 Processing helix chain 'J' and resid 32 through 49 Processing helix chain 'J' and resid 126 through 146 Processing helix chain 'J' and resid 149 through 175 Processing helix chain 'K' and resid 6 through 19 Processing helix chain 'K' and resid 32 through 49 Processing helix chain 'K' and resid 50 through 51 No H-bonds generated for 'chain 'K' and resid 50 through 51' Processing helix chain 'K' and resid 52 through 54 No H-bonds generated for 'chain 'K' and resid 52 through 54' Processing helix chain 'K' and resid 126 through 146 Processing helix chain 'K' and resid 149 through 175 removed outlier: 3.680A pdb=" N GLU K 175 " --> pdb=" O THR K 171 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 19 Processing helix chain 'L' and resid 32 through 49 Processing helix chain 'L' and resid 126 through 146 Processing helix chain 'L' and resid 149 through 175 Processing helix chain 'q' and resid 6 through 19 Processing helix chain 'q' and resid 32 through 49 Processing helix chain 'q' and resid 50 through 51 No H-bonds generated for 'chain 'q' and resid 50 through 51' Processing helix chain 'q' and resid 52 through 54 No H-bonds generated for 'chain 'q' and resid 52 through 54' Processing helix chain 'q' and resid 126 through 146 Processing helix chain 'q' and resid 149 through 175 removed outlier: 3.660A pdb=" N GLU q 175 " --> pdb=" O THR q 171 " (cutoff:3.500A) Processing helix chain 'r' and resid 6 through 19 Processing helix chain 'r' and resid 32 through 49 Processing helix chain 'r' and resid 126 through 146 Processing helix chain 'r' and resid 149 through 175 Processing helix chain 's' and resid 6 through 19 Processing helix chain 's' and resid 32 through 49 Processing helix chain 's' and resid 126 through 146 Processing helix chain 's' and resid 149 through 175 removed outlier: 3.664A pdb=" N GLU s 175 " --> pdb=" O THR s 171 " (cutoff:3.500A) Processing helix chain 't' and resid 6 through 19 Processing helix chain 't' and resid 32 through 49 Processing helix chain 't' and resid 126 through 146 Processing helix chain 't' and resid 149 through 175 Processing helix chain 'u' and resid 6 through 19 Processing helix chain 'u' and resid 32 through 49 Processing helix chain 'u' and resid 50 through 51 No H-bonds generated for 'chain 'u' and resid 50 through 51' Processing helix chain 'u' and resid 52 through 54 No H-bonds generated for 'chain 'u' and resid 52 through 54' Processing helix chain 'u' and resid 126 through 146 Processing helix chain 'u' and resid 149 through 175 removed outlier: 3.679A pdb=" N GLU u 175 " --> pdb=" O THR u 171 " (cutoff:3.500A) Processing helix chain 'v' and resid 6 through 19 Processing helix chain 'v' and resid 32 through 49 Processing helix chain 'v' and resid 126 through 146 Processing helix chain 'v' and resid 149 through 175 Processing helix chain 'e' and resid 94 through 119 removed outlier: 3.865A pdb=" N LEU e 98 " --> pdb=" O THR e 94 " (cutoff:3.500A) Processing helix chain 'e' and resid 150 through 155 Processing helix chain 'e' and resid 171 through 175 removed outlier: 3.844A pdb=" N ASP e 174 " --> pdb=" O VAL e 171 " (cutoff:3.500A) Processing helix chain 'f' and resid 26 through 28 No H-bonds generated for 'chain 'f' and resid 26 through 28' Processing helix chain 'f' and resid 94 through 120 removed outlier: 3.816A pdb=" N LEU f 98 " --> pdb=" O THR f 94 " (cutoff:3.500A) Processing helix chain 'f' and resid 150 through 156 Processing helix chain 'f' and resid 182 through 186 removed outlier: 3.522A pdb=" N LYS f 185 " --> pdb=" O ALA f 182 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU f 186 " --> pdb=" O LYS f 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 182 through 186' Processing helix chain 'g' and resid 26 through 28 No H-bonds generated for 'chain 'g' and resid 26 through 28' Processing helix chain 'g' and resid 94 through 119 removed outlier: 3.847A pdb=" N LEU g 98 " --> pdb=" O THR g 94 " (cutoff:3.500A) Processing helix chain 'g' and resid 150 through 156 Processing helix chain 'g' and resid 182 through 186 removed outlier: 3.549A pdb=" N LYS g 185 " --> pdb=" O ALA g 182 " (cutoff:3.500A) Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 94 through 119 removed outlier: 3.915A pdb=" N LEU h 98 " --> pdb=" O THR h 94 " (cutoff:3.500A) Processing helix chain 'h' and resid 150 through 155 Processing helix chain 'j' and resid 26 through 28 No H-bonds generated for 'chain 'j' and resid 26 through 28' Processing helix chain 'j' and resid 94 through 120 removed outlier: 3.829A pdb=" N LEU j 98 " --> pdb=" O THR j 94 " (cutoff:3.500A) Processing helix chain 'j' and resid 150 through 156 Processing helix chain 'j' and resid 182 through 186 removed outlier: 3.771A pdb=" N LEU j 186 " --> pdb=" O LYS j 183 " (cutoff:3.500A) Processing helix chain 'l' and resid 26 through 28 No H-bonds generated for 'chain 'l' and resid 26 through 28' Processing helix chain 'l' and resid 94 through 119 removed outlier: 3.832A pdb=" N LEU l 98 " --> pdb=" O THR l 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 150 through 156 Processing helix chain 'l' and resid 182 through 186 Processing helix chain 'i' and resid 94 through 119 removed outlier: 3.962A pdb=" N LEU i 98 " --> pdb=" O THR i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 150 through 155 Processing helix chain 'k' and resid 26 through 28 No H-bonds generated for 'chain 'k' and resid 26 through 28' Processing helix chain 'k' and resid 94 through 120 removed outlier: 3.785A pdb=" N LEU k 98 " --> pdb=" O THR k 94 " (cutoff:3.500A) Processing helix chain 'k' and resid 150 through 156 Processing helix chain 'k' and resid 182 through 186 removed outlier: 3.792A pdb=" N LEU k 186 " --> pdb=" O LYS k 183 " (cutoff:3.500A) Processing helix chain 'm' and resid 26 through 28 No H-bonds generated for 'chain 'm' and resid 26 through 28' Processing helix chain 'm' and resid 94 through 119 removed outlier: 3.838A pdb=" N LEU m 98 " --> pdb=" O THR m 94 " (cutoff:3.500A) Processing helix chain 'm' and resid 150 through 156 Processing helix chain 'm' and resid 182 through 186 Processing helix chain 'n' and resid 94 through 119 removed outlier: 3.886A pdb=" N LEU n 98 " --> pdb=" O THR n 94 " (cutoff:3.500A) Processing helix chain 'n' and resid 150 through 155 Processing helix chain 'n' and resid 171 through 175 removed outlier: 4.032A pdb=" N ASP n 174 " --> pdb=" O VAL n 171 " (cutoff:3.500A) Processing helix chain 'o' and resid 26 through 28 No H-bonds generated for 'chain 'o' and resid 26 through 28' Processing helix chain 'o' and resid 94 through 120 removed outlier: 3.824A pdb=" N LEU o 98 " --> pdb=" O THR o 94 " (cutoff:3.500A) Processing helix chain 'o' and resid 150 through 156 Processing helix chain 'o' and resid 182 through 186 removed outlier: 3.529A pdb=" N LYS o 185 " --> pdb=" O ALA o 182 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU o 186 " --> pdb=" O LYS o 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 182 through 186' Processing helix chain 'p' and resid 26 through 28 No H-bonds generated for 'chain 'p' and resid 26 through 28' Processing helix chain 'p' and resid 94 through 119 removed outlier: 3.857A pdb=" N LEU p 98 " --> pdb=" O THR p 94 " (cutoff:3.500A) Processing helix chain 'p' and resid 150 through 156 Processing helix chain 'p' and resid 182 through 186 removed outlier: 3.603A pdb=" N LYS p 185 " --> pdb=" O ALA p 182 " (cutoff:3.500A) Processing helix chain 'M' and resid 26 through 28 No H-bonds generated for 'chain 'M' and resid 26 through 28' Processing helix chain 'M' and resid 94 through 119 removed outlier: 3.893A pdb=" N LEU M 98 " --> pdb=" O THR M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 150 through 155 Processing helix chain 'N' and resid 26 through 28 No H-bonds generated for 'chain 'N' and resid 26 through 28' Processing helix chain 'N' and resid 94 through 120 removed outlier: 3.820A pdb=" N LEU N 98 " --> pdb=" O THR N 94 " (cutoff:3.500A) Processing helix chain 'N' and resid 150 through 156 Processing helix chain 'N' and resid 182 through 186 removed outlier: 3.819A pdb=" N LEU N 186 " --> pdb=" O LYS N 183 " (cutoff:3.500A) Processing helix chain 'O' and resid 26 through 28 No H-bonds generated for 'chain 'O' and resid 26 through 28' Processing helix chain 'O' and resid 94 through 119 removed outlier: 3.843A pdb=" N LEU O 98 " --> pdb=" O THR O 94 " (cutoff:3.500A) Processing helix chain 'O' and resid 150 through 156 Processing helix chain 'O' and resid 182 through 186 Processing helix chain 'P' and resid 94 through 119 removed outlier: 3.955A pdb=" N LEU P 98 " --> pdb=" O THR P 94 " (cutoff:3.500A) Processing helix chain 'P' and resid 150 through 155 Processing helix chain 'Q' and resid 26 through 28 No H-bonds generated for 'chain 'Q' and resid 26 through 28' Processing helix chain 'Q' and resid 94 through 120 removed outlier: 3.802A pdb=" N LEU Q 98 " --> pdb=" O THR Q 94 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 156 Processing helix chain 'Q' and resid 182 through 186 removed outlier: 3.773A pdb=" N LEU Q 186 " --> pdb=" O LYS Q 183 " (cutoff:3.500A) Processing helix chain 'R' and resid 26 through 28 No H-bonds generated for 'chain 'R' and resid 26 through 28' Processing helix chain 'R' and resid 94 through 119 removed outlier: 3.871A pdb=" N LEU R 98 " --> pdb=" O THR R 94 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 156 Processing helix chain 'R' and resid 182 through 186 Processing sheet with id=AA1, first strand: chain 'S' and resid 97 through 99 Processing sheet with id=AA2, first strand: chain 'S' and resid 163 through 166 removed outlier: 4.311A pdb=" N VAL S 154 " --> pdb=" O LEU S 256 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU S 256 " --> pdb=" O VAL S 154 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'S' and resid 171 through 175 removed outlier: 4.068A pdb=" N GLU S 183 " --> pdb=" O CYS S 174 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N THR S 182 " --> pdb=" O PHE S 223 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE S 190 " --> pdb=" O VAL S 215 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N MET S 224 " --> pdb=" O GLN S 227 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'S' and resid 171 through 175 removed outlier: 4.068A pdb=" N GLU S 183 " --> pdb=" O CYS S 174 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N THR S 182 " --> pdb=" O PHE S 223 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE S 190 " --> pdb=" O VAL S 215 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N MET S 224 " --> pdb=" O GLN S 227 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS S 246 " --> pdb=" O CYS S 228 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP S 230 " --> pdb=" O GLY S 244 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'S' and resid 330 through 331 removed outlier: 3.510A pdb=" N VAL d 322 " --> pdb=" O PHE S 300 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'S' and resid 321 through 323 removed outlier: 6.900A pdb=" N VAL S 322 " --> pdb=" O CYS T 302 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'T' and resid 98 through 99 Processing sheet with id=AA8, first strand: chain 'T' and resid 163 through 166 Processing sheet with id=AA9, first strand: chain 'T' and resid 171 through 175 removed outlier: 4.120A pdb=" N GLU T 183 " --> pdb=" O CYS T 174 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N THR T 182 " --> pdb=" O PHE T 223 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU T 233 " --> pdb=" O TYR T 218 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N MET T 224 " --> pdb=" O GLN T 227 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'T' and resid 171 through 175 removed outlier: 4.120A pdb=" N GLU T 183 " --> pdb=" O CYS T 174 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N THR T 182 " --> pdb=" O PHE T 223 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU T 233 " --> pdb=" O TYR T 218 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N MET T 224 " --> pdb=" O GLN T 227 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS T 246 " --> pdb=" O CYS T 228 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N TRP T 230 " --> pdb=" O GLY T 244 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLY T 244 " --> pdb=" O TRP T 230 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'T' and resid 321 through 323 removed outlier: 7.135A pdb=" N VAL T 322 " --> pdb=" O CYS U 302 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'U' and resid 98 through 99 Processing sheet with id=AB4, first strand: chain 'U' and resid 163 through 166 Processing sheet with id=AB5, first strand: chain 'U' and resid 171 through 175 removed outlier: 4.205A pdb=" N GLU U 183 " --> pdb=" O CYS U 174 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N THR U 182 " --> pdb=" O PHE U 223 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET U 224 " --> pdb=" O GLN U 227 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'U' and resid 171 through 175 removed outlier: 4.205A pdb=" N GLU U 183 " --> pdb=" O CYS U 174 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N THR U 182 " --> pdb=" O PHE U 223 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET U 224 " --> pdb=" O GLN U 227 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N CYS U 246 " --> pdb=" O CYS U 228 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TRP U 230 " --> pdb=" O GLY U 244 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY U 244 " --> pdb=" O TRP U 230 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'U' and resid 321 through 323 removed outlier: 7.020A pdb=" N VAL U 322 " --> pdb=" O CYS W 302 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'V' and resid 95 through 99 Processing sheet with id=AB9, first strand: chain 'V' and resid 163 through 166 Processing sheet with id=AC1, first strand: chain 'V' and resid 171 through 175 removed outlier: 4.130A pdb=" N GLU V 183 " --> pdb=" O CYS V 174 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N THR V 182 " --> pdb=" O PHE V 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU V 233 " --> pdb=" O TYR V 218 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TYR V 231 " --> pdb=" O CYS V 220 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET V 224 " --> pdb=" O GLN V 227 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'V' and resid 171 through 175 removed outlier: 4.130A pdb=" N GLU V 183 " --> pdb=" O CYS V 174 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N THR V 182 " --> pdb=" O PHE V 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU V 233 " --> pdb=" O TYR V 218 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TYR V 231 " --> pdb=" O CYS V 220 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET V 224 " --> pdb=" O GLN V 227 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N CYS V 246 " --> pdb=" O CYS V 228 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TRP V 230 " --> pdb=" O GLY V 244 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'V' and resid 330 through 331 Processing sheet with id=AC4, first strand: chain 'V' and resid 321 through 323 Processing sheet with id=AC5, first strand: chain 'W' and resid 11 through 12 removed outlier: 4.230A pdb=" N HIS W 243 " --> pdb=" O GLN W 12 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY W 244 " --> pdb=" O TRP W 230 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TRP W 230 " --> pdb=" O GLY W 244 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS W 246 " --> pdb=" O CYS W 228 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET W 224 " --> pdb=" O GLN W 227 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU W 233 " --> pdb=" O TYR W 218 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N THR W 182 " --> pdb=" O PHE W 223 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N CYS W 174 " --> pdb=" O THR W 182 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ILE W 184 " --> pdb=" O VAL W 172 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N VAL W 172 " --> pdb=" O ILE W 184 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'W' and resid 11 through 12 removed outlier: 4.230A pdb=" N HIS W 243 " --> pdb=" O GLN W 12 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY W 244 " --> pdb=" O TRP W 230 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TRP W 230 " --> pdb=" O GLY W 244 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS W 246 " --> pdb=" O CYS W 228 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'W' and resid 98 through 99 Processing sheet with id=AC8, first strand: chain 'W' and resid 163 through 166 Processing sheet with id=AC9, first strand: chain 'X' and resid 98 through 99 Processing sheet with id=AD1, first strand: chain 'X' and resid 163 through 166 removed outlier: 4.309A pdb=" N VAL X 154 " --> pdb=" O LEU X 256 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU X 256 " --> pdb=" O VAL X 154 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'X' and resid 171 through 175 removed outlier: 4.053A pdb=" N GLU X 183 " --> pdb=" O CYS X 174 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N THR X 182 " --> pdb=" O PHE X 223 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR X 231 " --> pdb=" O CYS X 220 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET X 224 " --> pdb=" O GLN X 227 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'X' and resid 171 through 175 removed outlier: 4.053A pdb=" N GLU X 183 " --> pdb=" O CYS X 174 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N THR X 182 " --> pdb=" O PHE X 223 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR X 231 " --> pdb=" O CYS X 220 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET X 224 " --> pdb=" O GLN X 227 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N CYS X 246 " --> pdb=" O CYS X 228 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TRP X 230 " --> pdb=" O GLY X 244 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'X' and resid 330 through 331 Processing sheet with id=AD5, first strand: chain 'X' and resid 321 through 323 removed outlier: 6.890A pdb=" N VAL X 322 " --> pdb=" O CYS a 302 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'Y' and resid 11 through 12 removed outlier: 4.262A pdb=" N HIS Y 243 " --> pdb=" O GLN Y 12 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY Y 244 " --> pdb=" O TRP Y 230 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N TRP Y 230 " --> pdb=" O GLY Y 244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N CYS Y 246 " --> pdb=" O CYS Y 228 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N MET Y 224 " --> pdb=" O GLN Y 227 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYR Y 231 " --> pdb=" O CYS Y 220 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU Y 233 " --> pdb=" O TYR Y 218 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N THR Y 182 " --> pdb=" O PHE Y 223 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N CYS Y 174 " --> pdb=" O THR Y 182 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ILE Y 184 " --> pdb=" O VAL Y 172 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N VAL Y 172 " --> pdb=" O ILE Y 184 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'Y' and resid 11 through 12 removed outlier: 4.262A pdb=" N HIS Y 243 " --> pdb=" O GLN Y 12 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY Y 244 " --> pdb=" O TRP Y 230 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N TRP Y 230 " --> pdb=" O GLY Y 244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N CYS Y 246 " --> pdb=" O CYS Y 228 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS Y 237 " --> pdb=" O ILE Y 234 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'Y' and resid 98 through 99 Processing sheet with id=AD9, first strand: chain 'Y' and resid 163 through 166 removed outlier: 4.107A pdb=" N VAL Y 154 " --> pdb=" O LEU Y 256 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'Z' and resid 95 through 99 Processing sheet with id=AE2, first strand: chain 'Z' and resid 163 through 166 Processing sheet with id=AE3, first strand: chain 'Z' and resid 171 through 175 removed outlier: 4.192A pdb=" N GLU Z 183 " --> pdb=" O CYS Z 174 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N THR Z 182 " --> pdb=" O PHE Z 223 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET Z 224 " --> pdb=" O GLN Z 227 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'Z' and resid 171 through 175 removed outlier: 4.192A pdb=" N GLU Z 183 " --> pdb=" O CYS Z 174 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N THR Z 182 " --> pdb=" O PHE Z 223 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET Z 224 " --> pdb=" O GLN Z 227 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N CYS Z 246 " --> pdb=" O CYS Z 228 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N TRP Z 230 " --> pdb=" O GLY Z 244 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'Z' and resid 330 through 331 removed outlier: 3.558A pdb=" N VAL a 322 " --> pdb=" O PHE Z 300 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'Z' and resid 321 through 323 removed outlier: 7.005A pdb=" N VAL Z 322 " --> pdb=" O CYS c 302 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'a' and resid 98 through 99 Processing sheet with id=AE8, first strand: chain 'a' and resid 163 through 166 Processing sheet with id=AE9, first strand: chain 'a' and resid 171 through 175 removed outlier: 4.049A pdb=" N GLU a 183 " --> pdb=" O CYS a 174 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N THR a 182 " --> pdb=" O PHE a 223 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU a 233 " --> pdb=" O TYR a 218 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N MET a 224 " --> pdb=" O GLN a 227 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'a' and resid 171 through 175 removed outlier: 4.049A pdb=" N GLU a 183 " --> pdb=" O CYS a 174 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N THR a 182 " --> pdb=" O PHE a 223 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU a 233 " --> pdb=" O TYR a 218 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N MET a 224 " --> pdb=" O GLN a 227 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS a 246 " --> pdb=" O CYS a 228 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N TRP a 230 " --> pdb=" O GLY a 244 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY a 244 " --> pdb=" O TRP a 230 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'b' and resid 95 through 99 Processing sheet with id=AF3, first strand: chain 'b' and resid 163 through 166 Processing sheet with id=AF4, first strand: chain 'b' and resid 171 through 175 removed outlier: 4.124A pdb=" N GLU b 183 " --> pdb=" O CYS b 174 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N THR b 182 " --> pdb=" O PHE b 223 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU b 233 " --> pdb=" O TYR b 218 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR b 231 " --> pdb=" O CYS b 220 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N MET b 224 " --> pdb=" O GLN b 227 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'b' and resid 171 through 175 removed outlier: 4.124A pdb=" N GLU b 183 " --> pdb=" O CYS b 174 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N THR b 182 " --> pdb=" O PHE b 223 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU b 233 " --> pdb=" O TYR b 218 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR b 231 " --> pdb=" O CYS b 220 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N MET b 224 " --> pdb=" O GLN b 227 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N CYS b 246 " --> pdb=" O CYS b 228 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TRP b 230 " --> pdb=" O GLY b 244 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'b' and resid 330 through 331 Processing sheet with id=AF7, first strand: chain 'b' and resid 321 through 323 Processing sheet with id=AF8, first strand: chain 'c' and resid 11 through 12 removed outlier: 4.245A pdb=" N HIS c 243 " --> pdb=" O GLN c 12 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY c 244 " --> pdb=" O TRP c 230 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TRP c 230 " --> pdb=" O GLY c 244 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS c 246 " --> pdb=" O CYS c 228 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N MET c 224 " --> pdb=" O GLN c 227 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU c 233 " --> pdb=" O TYR c 218 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N THR c 182 " --> pdb=" O PHE c 223 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N CYS c 174 " --> pdb=" O THR c 182 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ILE c 184 " --> pdb=" O VAL c 172 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N VAL c 172 " --> pdb=" O ILE c 184 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'c' and resid 11 through 12 removed outlier: 4.245A pdb=" N HIS c 243 " --> pdb=" O GLN c 12 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY c 244 " --> pdb=" O TRP c 230 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TRP c 230 " --> pdb=" O GLY c 244 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS c 246 " --> pdb=" O CYS c 228 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'c' and resid 98 through 99 Processing sheet with id=AG2, first strand: chain 'c' and resid 163 through 166 Processing sheet with id=AG3, first strand: chain 'd' and resid 11 through 12 removed outlier: 4.228A pdb=" N HIS d 243 " --> pdb=" O GLN d 12 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY d 244 " --> pdb=" O TRP d 230 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N TRP d 230 " --> pdb=" O GLY d 244 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS d 246 " --> pdb=" O CYS d 228 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N MET d 224 " --> pdb=" O GLN d 227 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR d 231 " --> pdb=" O CYS d 220 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE d 190 " --> pdb=" O VAL d 215 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N THR d 182 " --> pdb=" O PHE d 223 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N CYS d 174 " --> pdb=" O THR d 182 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE d 184 " --> pdb=" O VAL d 172 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N VAL d 172 " --> pdb=" O ILE d 184 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'd' and resid 11 through 12 removed outlier: 4.228A pdb=" N HIS d 243 " --> pdb=" O GLN d 12 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY d 244 " --> pdb=" O TRP d 230 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N TRP d 230 " --> pdb=" O GLY d 244 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS d 246 " --> pdb=" O CYS d 228 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS d 237 " --> pdb=" O ILE d 234 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'd' and resid 98 through 99 Processing sheet with id=AG6, first strand: chain 'd' and resid 163 through 166 removed outlier: 4.180A pdb=" N VAL d 154 " --> pdb=" O LEU d 256 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.964A pdb=" N VAL A 790 " --> pdb=" O PHE A 721 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N PHE A 721 " --> pdb=" O VAL A 790 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N SER A 792 " --> pdb=" O ILE A 719 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ILE A 719 " --> pdb=" O SER A 792 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N GLU A 794 " --> pdb=" O TRP A 717 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N TRP A 717 " --> pdb=" O GLU A 794 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N GLU A 796 " --> pdb=" O ARG A 715 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLN A 713 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ALA A 771 " --> pdb=" O GLN A 713 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ARG A 715 " --> pdb=" O VAL A 769 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'A' and resid 42 through 43 removed outlier: 3.656A pdb=" N ALA A 793 " --> pdb=" O ILE A 8 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TRP A 795 " --> pdb=" O SER A 6 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER A 6 " --> pdb=" O TRP A 795 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE A 4 " --> pdb=" O GLY A 797 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'A' and resid 30 through 32 removed outlier: 3.821A pdb=" N GLU A 30 " --> pdb=" O GLU A 689 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N MET A 729 " --> pdb=" O TYR A 741 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'A' and resid 552 through 559 removed outlier: 5.791A pdb=" N LEU A 553 " --> pdb=" O GLU A 568 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLU A 568 " --> pdb=" O LEU A 553 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLY A 555 " --> pdb=" O CYS A 566 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N VAL A 573 " --> pdb=" O LEU A 54 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LYS A 52 " --> pdb=" O LEU A 575 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N LYS A 577 " --> pdb=" O HIS A 50 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N HIS A 50 " --> pdb=" O LYS A 577 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N GLN A 579 " --> pdb=" O MET A 48 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N MET A 48 " --> pdb=" O GLN A 579 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N MET A 48 " --> pdb=" O ARG A 597 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'A' and resid 65 through 70 removed outlier: 3.573A pdb=" N TYR A 77 " --> pdb=" O VAL A 69 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N VAL A 88 " --> pdb=" O GLN A 96 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'A' and resid 98 through 99 removed outlier: 6.825A pdb=" N SER A 99 " --> pdb=" O PHE A 319 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'A' and resid 117 through 122 Processing sheet with id=AH5, first strand: chain 'A' and resid 203 through 208 Processing sheet with id=AH6, first strand: chain 'A' and resid 170 through 175 Processing sheet with id=AH7, first strand: chain 'A' and resid 241 through 242 removed outlier: 4.248A pdb=" N PHE A 272 " --> pdb=" O THR A 291 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU A 276 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL A 287 " --> pdb=" O GLU A 276 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLY A 284 " --> pdb=" O ALA A 252 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA A 252 " --> pdb=" O GLY A 284 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'A' and resid 347 through 350 removed outlier: 3.952A pdb=" N ASN A 347 " --> pdb=" O LEU A 358 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'A' and resid 402 through 406 removed outlier: 3.766A pdb=" N SER A 402 " --> pdb=" O PHE A 413 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU A 410 " --> pdb=" O LEU A 421 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N GLN A 418 " --> pdb=" O ILE A 442 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'A' and resid 454 through 456 removed outlier: 3.526A pdb=" N VAL A 460 " --> pdb=" O TYR A 475 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N PHE A 469 " --> pdb=" O LYS A 466 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'A' and resid 504 through 506 removed outlier: 3.556A pdb=" N SER A 504 " --> pdb=" O ILE A 517 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLN A 539 " --> pdb=" O PHE A 531 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N ASP A 533 " --> pdb=" O LYS A 537 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LYS A 537 " --> pdb=" O ASP A 533 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'A' and resid 605 through 609 removed outlier: 3.709A pdb=" N SER A 605 " --> pdb=" O THR A 621 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLN A 617 " --> pdb=" O ILE A 609 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ALA A 654 " --> pdb=" O THR A 668 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'A' and resid 649 through 651 removed outlier: 3.613A pdb=" N GLY A 681 " --> pdb=" O ALA A 633 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'A' and resid 695 through 697 removed outlier: 4.505A pdb=" N LEU A 695 " --> pdb=" O LEU A 707 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'A' and resid 804 through 805 removed outlier: 6.364A pdb=" N ARG A 804 " --> pdb=" O SER C 5 " (cutoff:3.500A) removed outlier: 8.515A pdb=" N SER C 7 " --> pdb=" O ARG A 804 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY C 797 " --> pdb=" O ILE C 4 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA C 793 " --> pdb=" O ILE C 8 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'A' and resid 804 through 805 removed outlier: 6.364A pdb=" N ARG A 804 " --> pdb=" O SER C 5 " (cutoff:3.500A) removed outlier: 8.515A pdb=" N SER C 7 " --> pdb=" O ARG A 804 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY C 797 " --> pdb=" O ILE C 4 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA C 793 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N VAL C 790 " --> pdb=" O PHE C 721 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N PHE C 721 " --> pdb=" O VAL C 790 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N SER C 792 " --> pdb=" O ILE C 719 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ILE C 719 " --> pdb=" O SER C 792 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N GLU C 794 " --> pdb=" O TRP C 717 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N TRP C 717 " --> pdb=" O GLU C 794 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLU C 796 " --> pdb=" O ARG C 715 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE C 721 " --> pdb=" O GLY C 763 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLY C 763 " --> pdb=" O PHE C 721 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N ALA C 761 " --> pdb=" O GLU C 723 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'B' and resid 42 through 43 removed outlier: 6.912A pdb=" N VAL B 790 " --> pdb=" O PHE B 721 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N PHE B 721 " --> pdb=" O VAL B 790 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N SER B 792 " --> pdb=" O ILE B 719 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ILE B 719 " --> pdb=" O SER B 792 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLU B 794 " --> pdb=" O TRP B 717 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP B 717 " --> pdb=" O GLU B 794 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N GLU B 796 " --> pdb=" O ARG B 715 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B 711 " --> pdb=" O GLN B 800 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N GLN B 713 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ALA B 771 " --> pdb=" O GLN B 713 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N ARG B 715 " --> pdb=" O VAL B 769 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'B' and resid 42 through 43 removed outlier: 3.817A pdb=" N ALA B 793 " --> pdb=" O ILE B 8 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE B 4 " --> pdb=" O GLY B 797 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'B' and resid 30 through 32 removed outlier: 3.865A pdb=" N GLU B 30 " --> pdb=" O GLU B 689 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'B' and resid 52 through 56 removed outlier: 4.026A pdb=" N LYS B 52 " --> pdb=" O LEU B 575 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N VAL B 573 " --> pdb=" O LEU B 54 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLY B 555 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N GLU B 568 " --> pdb=" O LEU B 553 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N LEU B 553 " --> pdb=" O GLU B 568 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'B' and resid 65 through 70 removed outlier: 3.510A pdb=" N TYR B 77 " --> pdb=" O VAL B 69 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE B 89 " --> pdb=" O LEU B 78 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N VAL B 88 " --> pdb=" O GLN B 96 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'B' and resid 98 through 99 removed outlier: 6.720A pdb=" N SER B 99 " --> pdb=" O PHE B 319 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'B' and resid 203 through 208 Processing sheet with id=AJ6, first strand: chain 'B' and resid 170 through 175 Processing sheet with id=AJ7, first strand: chain 'B' and resid 241 through 242 removed outlier: 4.211A pdb=" N PHE B 272 " --> pdb=" O THR B 291 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY B 284 " --> pdb=" O ALA B 252 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA B 252 " --> pdb=" O GLY B 284 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'B' and resid 347 through 351 removed outlier: 3.907A pdb=" N ASN B 347 " --> pdb=" O LEU B 358 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'B' and resid 402 through 406 removed outlier: 3.790A pdb=" N SER B 402 " --> pdb=" O PHE B 413 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE B 406 " --> pdb=" O THR B 409 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU B 410 " --> pdb=" O LEU B 421 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N GLN B 418 " --> pdb=" O ILE B 442 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'B' and resid 454 through 456 removed outlier: 4.063A pdb=" N PHE B 469 " --> pdb=" O LYS B 466 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'B' and resid 504 through 506 removed outlier: 3.711A pdb=" N SER B 504 " --> pdb=" O ILE B 517 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN B 539 " --> pdb=" O PHE B 531 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N ASP B 533 " --> pdb=" O LYS B 537 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N LYS B 537 " --> pdb=" O ASP B 533 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'B' and resid 605 through 609 removed outlier: 3.714A pdb=" N SER B 605 " --> pdb=" O THR B 621 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN B 617 " --> pdb=" O ILE B 609 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ALA B 654 " --> pdb=" O THR B 668 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'B' and resid 649 through 651 removed outlier: 3.601A pdb=" N GLY B 681 " --> pdb=" O ALA B 633 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL B 635 " --> pdb=" O PHE B 679 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'B' and resid 695 through 697 removed outlier: 4.405A pdb=" N LEU B 695 " --> pdb=" O LEU B 707 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'C' and resid 30 through 32 removed outlier: 3.753A pdb=" N GLU C 30 " --> pdb=" O GLU C 689 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER C 782 " --> pdb=" O MET C 686 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET C 729 " --> pdb=" O TYR C 741 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'C' and resid 48 through 56 removed outlier: 7.609A pdb=" N MET C 48 " --> pdb=" O GLN C 579 " (cutoff:3.500A) removed outlier: 8.304A pdb=" N GLN C 579 " --> pdb=" O MET C 48 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N HIS C 50 " --> pdb=" O LYS C 577 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS C 577 " --> pdb=" O HIS C 50 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LYS C 52 " --> pdb=" O LEU C 575 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N VAL C 573 " --> pdb=" O LEU C 54 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLY C 555 " --> pdb=" O CYS C 566 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLU C 568 " --> pdb=" O LEU C 553 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N LEU C 553 " --> pdb=" O GLU C 568 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'C' and resid 65 through 70 removed outlier: 3.615A pdb=" N TYR C 77 " --> pdb=" O VAL C 69 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL C 88 " --> pdb=" O GLN C 96 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'C' and resid 98 through 99 removed outlier: 3.538A pdb=" N ARG C 118 " --> pdb=" O VAL C 129 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'C' and resid 203 through 208 Processing sheet with id=AL2, first strand: chain 'C' and resid 170 through 175 Processing sheet with id=AL3, first strand: chain 'C' and resid 241 through 242 removed outlier: 3.522A pdb=" N TYR C 271 " --> pdb=" O ILE C 260 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE C 272 " --> pdb=" O THR C 291 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY C 284 " --> pdb=" O ALA C 252 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA C 252 " --> pdb=" O GLY C 284 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'C' and resid 347 through 351 removed outlier: 3.980A pdb=" N ASN C 347 " --> pdb=" O LEU C 358 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'C' and resid 400 through 406 removed outlier: 3.544A pdb=" N SER C 402 " --> pdb=" O PHE C 413 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU C 410 " --> pdb=" O LEU C 421 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N GLN C 418 " --> pdb=" O ILE C 442 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP C 422 " --> pdb=" O THR C 438 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N THR C 438 " --> pdb=" O ASP C 422 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'C' and resid 454 through 456 removed outlier: 4.029A pdb=" N PHE C 469 " --> pdb=" O LYS C 466 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'C' and resid 504 through 506 removed outlier: 3.542A pdb=" N SER C 504 " --> pdb=" O ILE C 517 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN C 539 " --> pdb=" O PHE C 531 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N ASP C 533 " --> pdb=" O LYS C 537 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N LYS C 537 " --> pdb=" O ASP C 533 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'C' and resid 605 through 609 removed outlier: 3.774A pdb=" N SER C 605 " --> pdb=" O THR C 621 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN C 617 " --> pdb=" O ILE C 609 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ALA C 654 " --> pdb=" O THR C 668 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'C' and resid 649 through 650 removed outlier: 3.711A pdb=" N VAL C 635 " --> pdb=" O PHE C 679 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'C' and resid 695 through 697 removed outlier: 4.438A pdb=" N LEU C 695 " --> pdb=" O LEU C 707 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'C' and resid 804 through 805 removed outlier: 6.188A pdb=" N ARG C 804 " --> pdb=" O SER E 5 " (cutoff:3.500A) removed outlier: 8.445A pdb=" N SER E 7 " --> pdb=" O ARG C 804 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY E 797 " --> pdb=" O ILE E 4 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA E 793 " --> pdb=" O ILE E 8 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'C' and resid 804 through 805 removed outlier: 6.188A pdb=" N ARG C 804 " --> pdb=" O SER E 5 " (cutoff:3.500A) removed outlier: 8.445A pdb=" N SER E 7 " --> pdb=" O ARG C 804 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY E 797 " --> pdb=" O ILE E 4 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA E 793 " --> pdb=" O ILE E 8 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N VAL E 790 " --> pdb=" O PHE E 721 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N PHE E 721 " --> pdb=" O VAL E 790 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N SER E 792 " --> pdb=" O ILE E 719 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ILE E 719 " --> pdb=" O SER E 792 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N GLU E 794 " --> pdb=" O TRP E 717 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N TRP E 717 " --> pdb=" O GLU E 794 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N GLU E 796 " --> pdb=" O ARG E 715 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N GLN E 713 " --> pdb=" O ALA E 771 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N ALA E 771 " --> pdb=" O GLN E 713 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ARG E 715 " --> pdb=" O VAL E 769 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'D' and resid 42 through 43 removed outlier: 6.994A pdb=" N VAL D 790 " --> pdb=" O PHE D 721 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N PHE D 721 " --> pdb=" O VAL D 790 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N SER D 792 " --> pdb=" O ILE D 719 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ILE D 719 " --> pdb=" O SER D 792 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N GLU D 794 " --> pdb=" O TRP D 717 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N TRP D 717 " --> pdb=" O GLU D 794 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLU D 796 " --> pdb=" O ARG D 715 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG D 711 " --> pdb=" O GLN D 800 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N GLN D 713 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA D 771 " --> pdb=" O GLN D 713 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N ARG D 715 " --> pdb=" O VAL D 769 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'D' and resid 42 through 43 removed outlier: 3.576A pdb=" N GLY D 797 " --> pdb=" O ILE D 4 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'D' and resid 30 through 32 removed outlier: 3.823A pdb=" N GLU D 30 " --> pdb=" O GLU D 689 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET D 729 " --> pdb=" O TYR D 741 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'D' and resid 552 through 559 removed outlier: 5.802A pdb=" N LEU D 553 " --> pdb=" O GLU D 568 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N GLU D 568 " --> pdb=" O LEU D 553 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLY D 555 " --> pdb=" O CYS D 566 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N VAL D 573 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LYS D 52 " --> pdb=" O LEU D 575 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N LYS D 577 " --> pdb=" O HIS D 50 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N HIS D 50 " --> pdb=" O LYS D 577 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N GLN D 579 " --> pdb=" O MET D 48 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N MET D 48 " --> pdb=" O GLN D 579 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N MET D 48 " --> pdb=" O ARG D 597 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'D' and resid 65 through 70 removed outlier: 3.575A pdb=" N TYR D 77 " --> pdb=" O VAL D 69 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL D 88 " --> pdb=" O GLN D 96 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'D' and resid 98 through 99 removed outlier: 6.816A pdb=" N SER D 99 " --> pdb=" O PHE D 319 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'D' and resid 117 through 122 Processing sheet with id=AN2, first strand: chain 'D' and resid 203 through 208 Processing sheet with id=AN3, first strand: chain 'D' and resid 170 through 175 Processing sheet with id=AN4, first strand: chain 'D' and resid 241 through 242 removed outlier: 3.509A pdb=" N TYR D 271 " --> pdb=" O ILE D 260 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N PHE D 272 " --> pdb=" O THR D 291 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU D 276 " --> pdb=" O VAL D 287 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL D 287 " --> pdb=" O GLU D 276 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY D 284 " --> pdb=" O ALA D 252 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ALA D 252 " --> pdb=" O GLY D 284 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'D' and resid 347 through 350 removed outlier: 3.985A pdb=" N ASN D 347 " --> pdb=" O LEU D 358 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'D' and resid 402 through 406 removed outlier: 3.683A pdb=" N SER D 402 " --> pdb=" O PHE D 413 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU D 410 " --> pdb=" O LEU D 421 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLN D 418 " --> pdb=" O ILE D 442 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP D 422 " --> pdb=" O THR D 438 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N THR D 438 " --> pdb=" O ASP D 422 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'D' and resid 454 through 456 removed outlier: 3.623A pdb=" N VAL D 460 " --> pdb=" O TYR D 475 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N PHE D 469 " --> pdb=" O LYS D 466 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'D' and resid 504 through 506 removed outlier: 3.576A pdb=" N SER D 504 " --> pdb=" O ILE D 517 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLN D 539 " --> pdb=" O PHE D 531 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ASP D 533 " --> pdb=" O LYS D 537 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N LYS D 537 " --> pdb=" O ASP D 533 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'D' and resid 605 through 609 removed outlier: 3.705A pdb=" N SER D 605 " --> pdb=" O THR D 621 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLN D 617 " --> pdb=" O ILE D 609 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA D 654 " --> pdb=" O THR D 668 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'D' and resid 649 through 651 removed outlier: 3.606A pdb=" N GLY D 681 " --> pdb=" O ALA D 633 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'D' and resid 695 through 697 removed outlier: 4.565A pdb=" N LEU D 695 " --> pdb=" O LEU D 707 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'D' and resid 804 through 805 removed outlier: 6.255A pdb=" N ARG D 804 " --> pdb=" O SER F 5 " (cutoff:3.500A) removed outlier: 8.476A pdb=" N SER F 7 " --> pdb=" O ARG D 804 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA F 793 " --> pdb=" O ILE F 8 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'D' and resid 804 through 805 removed outlier: 6.255A pdb=" N ARG D 804 " --> pdb=" O SER F 5 " (cutoff:3.500A) removed outlier: 8.476A pdb=" N SER F 7 " --> pdb=" O ARG D 804 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA F 793 " --> pdb=" O ILE F 8 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N VAL F 790 " --> pdb=" O PHE F 721 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N PHE F 721 " --> pdb=" O VAL F 790 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N SER F 792 " --> pdb=" O ILE F 719 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ILE F 719 " --> pdb=" O SER F 792 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N GLU F 794 " --> pdb=" O TRP F 717 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N TRP F 717 " --> pdb=" O GLU F 794 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLU F 796 " --> pdb=" O ARG F 715 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG F 711 " --> pdb=" O GLN F 800 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE F 721 " --> pdb=" O GLY F 763 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLY F 763 " --> pdb=" O PHE F 721 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N ALA F 761 " --> pdb=" O GLU F 723 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'E' and resid 30 through 32 removed outlier: 3.865A pdb=" N GLU E 30 " --> pdb=" O GLU E 689 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'E' and resid 52 through 56 removed outlier: 4.026A pdb=" N LYS E 52 " --> pdb=" O LEU E 575 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N VAL E 573 " --> pdb=" O LEU E 54 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLY E 555 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N GLU E 568 " --> pdb=" O LEU E 553 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N LEU E 553 " --> pdb=" O GLU E 568 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'E' and resid 65 through 70 removed outlier: 3.525A pdb=" N TYR E 77 " --> pdb=" O VAL E 69 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE E 89 " --> pdb=" O LEU E 78 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N VAL E 88 " --> pdb=" O GLN E 96 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'E' and resid 98 through 99 removed outlier: 6.715A pdb=" N SER E 99 " --> pdb=" O PHE E 319 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'E' and resid 203 through 208 Processing sheet with id=AP1, first strand: chain 'E' and resid 170 through 175 Processing sheet with id=AP2, first strand: chain 'E' and resid 241 through 242 removed outlier: 4.237A pdb=" N PHE E 272 " --> pdb=" O THR E 291 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY E 284 " --> pdb=" O ALA E 252 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA E 252 " --> pdb=" O GLY E 284 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'E' and resid 347 through 350 removed outlier: 3.933A pdb=" N ASN E 347 " --> pdb=" O LEU E 358 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'E' and resid 400 through 406 removed outlier: 3.798A pdb=" N SER E 402 " --> pdb=" O PHE E 413 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE E 406 " --> pdb=" O THR E 409 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU E 410 " --> pdb=" O LEU E 421 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLN E 418 " --> pdb=" O ILE E 442 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'E' and resid 454 through 456 removed outlier: 4.056A pdb=" N PHE E 469 " --> pdb=" O LYS E 466 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'E' and resid 504 through 506 removed outlier: 3.710A pdb=" N SER E 504 " --> pdb=" O ILE E 517 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER E 543 " --> pdb=" O ILE E 527 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLN E 539 " --> pdb=" O PHE E 531 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ASP E 533 " --> pdb=" O LYS E 537 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N LYS E 537 " --> pdb=" O ASP E 533 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'E' and resid 605 through 609 removed outlier: 3.715A pdb=" N SER E 605 " --> pdb=" O THR E 621 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLN E 617 " --> pdb=" O ILE E 609 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ALA E 654 " --> pdb=" O THR E 668 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'E' and resid 649 through 651 removed outlier: 3.615A pdb=" N GLY E 681 " --> pdb=" O ALA E 633 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL E 635 " --> pdb=" O PHE E 679 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'E' and resid 695 through 697 removed outlier: 4.463A pdb=" N LEU E 695 " --> pdb=" O LEU E 707 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'F' and resid 30 through 32 removed outlier: 3.871A pdb=" N GLU F 30 " --> pdb=" O GLU F 689 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SER F 782 " --> pdb=" O MET F 686 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'F' and resid 48 through 56 removed outlier: 7.606A pdb=" N MET F 48 " --> pdb=" O GLN F 579 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N GLN F 579 " --> pdb=" O MET F 48 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N HIS F 50 " --> pdb=" O LYS F 577 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N LYS F 577 " --> pdb=" O HIS F 50 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LYS F 52 " --> pdb=" O LEU F 575 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N VAL F 573 " --> pdb=" O LEU F 54 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY F 555 " --> pdb=" O CYS F 566 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N GLU F 568 " --> pdb=" O LEU F 553 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N LEU F 553 " --> pdb=" O GLU F 568 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'F' and resid 65 through 70 removed outlier: 3.618A pdb=" N TYR F 77 " --> pdb=" O VAL F 69 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL F 88 " --> pdb=" O GLN F 96 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'F' and resid 98 through 99 removed outlier: 3.543A pdb=" N ARG F 118 " --> pdb=" O VAL F 129 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'F' and resid 203 through 208 Processing sheet with id=AQ6, first strand: chain 'F' and resid 170 through 175 Processing sheet with id=AQ7, first strand: chain 'F' and resid 241 through 242 removed outlier: 3.522A pdb=" N TYR F 271 " --> pdb=" O ILE F 260 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N PHE F 272 " --> pdb=" O THR F 291 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLY F 284 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA F 252 " --> pdb=" O GLY F 284 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'F' and resid 347 through 351 removed outlier: 3.983A pdb=" N ASN F 347 " --> pdb=" O LEU F 358 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'F' and resid 400 through 406 removed outlier: 3.512A pdb=" N SER F 402 " --> pdb=" O PHE F 413 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU F 410 " --> pdb=" O LEU F 421 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N GLN F 418 " --> pdb=" O ILE F 442 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP F 422 " --> pdb=" O THR F 438 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N THR F 438 " --> pdb=" O ASP F 422 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'F' and resid 454 through 456 removed outlier: 4.024A pdb=" N PHE F 469 " --> pdb=" O LYS F 466 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'F' and resid 504 through 506 removed outlier: 3.532A pdb=" N SER F 504 " --> pdb=" O ILE F 517 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLN F 539 " --> pdb=" O PHE F 531 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ASP F 533 " --> pdb=" O LYS F 537 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N LYS F 537 " --> pdb=" O ASP F 533 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'F' and resid 605 through 609 removed outlier: 3.787A pdb=" N SER F 605 " --> pdb=" O THR F 621 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN F 617 " --> pdb=" O ILE F 609 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'F' and resid 649 through 650 removed outlier: 3.522A pdb=" N GLY F 681 " --> pdb=" O ALA F 633 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL F 635 " --> pdb=" O PHE F 679 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'F' and resid 695 through 697 removed outlier: 4.505A pdb=" N LEU F 695 " --> pdb=" O LEU F 707 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'G' and resid 56 through 57 removed outlier: 3.922A pdb=" N ARG G 78 " --> pdb=" O THR G 117 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'G' and resid 61 through 62 Processing sheet with id=AR8, first strand: chain 'G' and resid 91 through 94 removed outlier: 3.513A pdb=" N ARG G 94 " --> pdb=" O LYS G 97 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'H' and resid 56 through 62 removed outlier: 3.701A pdb=" N GLU H 59 " --> pdb=" O VAL H 114 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N VAL H 114 " --> pdb=" O GLU H 59 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LYS H 61 " --> pdb=" O LEU H 112 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU H 112 " --> pdb=" O LYS H 61 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ARG H 78 " --> pdb=" O THR H 117 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'H' and resid 91 through 94 Processing sheet with id=AS2, first strand: chain 'I' and resid 56 through 57 removed outlier: 6.605A pdb=" N ASP I 115 " --> pdb=" O VAL I 79 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N VAL I 79 " --> pdb=" O ASP I 115 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N THR I 117 " --> pdb=" O SER I 77 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'I' and resid 61 through 62 removed outlier: 3.663A pdb=" N LEU I 112 " --> pdb=" O LEU I 62 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'I' and resid 91 through 94 Processing sheet with id=AS5, first strand: chain 'J' and resid 56 through 62 removed outlier: 3.512A pdb=" N MET J 116 " --> pdb=" O ASP J 57 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU J 59 " --> pdb=" O VAL J 114 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N VAL J 114 " --> pdb=" O GLU J 59 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N LYS J 61 " --> pdb=" O LEU J 112 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N LEU J 112 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG J 78 " --> pdb=" O THR J 117 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'J' and resid 91 through 94 Processing sheet with id=AS7, first strand: chain 'K' and resid 56 through 62 removed outlier: 3.903A pdb=" N GLU K 59 " --> pdb=" O VAL K 114 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N VAL K 114 " --> pdb=" O GLU K 59 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N LYS K 61 " --> pdb=" O LEU K 112 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU K 112 " --> pdb=" O LYS K 61 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N ASP K 115 " --> pdb=" O VAL K 79 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL K 79 " --> pdb=" O ASP K 115 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N THR K 117 " --> pdb=" O SER K 77 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'K' and resid 91 through 94 Processing sheet with id=AS9, first strand: chain 'L' and resid 60 through 62 removed outlier: 3.781A pdb=" N LEU L 112 " --> pdb=" O LEU L 62 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N ASP L 115 " --> pdb=" O VAL L 79 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N VAL L 79 " --> pdb=" O ASP L 115 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N THR L 117 " --> pdb=" O SER L 77 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'L' and resid 91 through 94 Processing sheet with id=AT2, first strand: chain 'q' and resid 56 through 57 removed outlier: 3.921A pdb=" N ARG q 78 " --> pdb=" O THR q 117 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'q' and resid 61 through 62 removed outlier: 3.527A pdb=" N LEU q 112 " --> pdb=" O LEU q 62 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'q' and resid 91 through 94 Processing sheet with id=AT5, first strand: chain 'r' and resid 56 through 62 removed outlier: 3.619A pdb=" N GLU r 59 " --> pdb=" O VAL r 114 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N VAL r 114 " --> pdb=" O GLU r 59 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N LYS r 61 " --> pdb=" O LEU r 112 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N LEU r 112 " --> pdb=" O LYS r 61 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ARG r 78 " --> pdb=" O THR r 117 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'r' and resid 91 through 94 Processing sheet with id=AT7, first strand: chain 's' and resid 56 through 57 removed outlier: 6.579A pdb=" N ASP s 115 " --> pdb=" O VAL s 79 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N VAL s 79 " --> pdb=" O ASP s 115 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N THR s 117 " --> pdb=" O SER s 77 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 's' and resid 61 through 62 removed outlier: 3.743A pdb=" N LEU s 112 " --> pdb=" O LEU s 62 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 's' and resid 91 through 94 Processing sheet with id=AU1, first strand: chain 't' and resid 56 through 62 removed outlier: 5.981A pdb=" N THR t 56 " --> pdb=" O THR t 118 " (cutoff:3.500A) removed outlier: 7.293A pdb=" N THR t 118 " --> pdb=" O THR t 56 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N LEU t 58 " --> pdb=" O MET t 116 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N MET t 116 " --> pdb=" O LEU t 58 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU t 112 " --> pdb=" O LEU t 62 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ARG t 78 " --> pdb=" O THR t 117 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 't' and resid 91 through 94 Processing sheet with id=AU3, first strand: chain 'u' and resid 56 through 62 removed outlier: 3.901A pdb=" N GLU u 59 " --> pdb=" O VAL u 114 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N VAL u 114 " --> pdb=" O GLU u 59 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N LYS u 61 " --> pdb=" O LEU u 112 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N LEU u 112 " --> pdb=" O LYS u 61 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ARG u 78 " --> pdb=" O THR u 117 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'u' and resid 91 through 94 Processing sheet with id=AU5, first strand: chain 'v' and resid 60 through 62 removed outlier: 3.765A pdb=" N LEU v 112 " --> pdb=" O LEU v 62 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N ASP v 115 " --> pdb=" O VAL v 79 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N VAL v 79 " --> pdb=" O ASP v 115 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N THR v 117 " --> pdb=" O SER v 77 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'v' and resid 91 through 94 Processing sheet with id=AU7, first strand: chain 'e' and resid 5 through 9 Processing sheet with id=AU8, first strand: chain 'e' and resid 17 through 19 Processing sheet with id=AU9, first strand: chain 'f' and resid 5 through 9 Processing sheet with id=AV1, first strand: chain 'f' and resid 17 through 19 Processing sheet with id=AV2, first strand: chain 'f' and resid 121 through 122 removed outlier: 3.926A pdb=" N SER f 121 " --> pdb=" O THR f 130 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'g' and resid 5 through 9 removed outlier: 4.469A pdb=" N VAL g 32 " --> pdb=" O LYS g 39 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'g' and resid 17 through 19 Processing sheet with id=AV5, first strand: chain 'g' and resid 121 through 123 removed outlier: 3.650A pdb=" N SER g 121 " --> pdb=" O THR g 130 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'h' and resid 5 through 9 Processing sheet with id=AV7, first strand: chain 'h' and resid 17 through 19 Processing sheet with id=AV8, first strand: chain 'h' and resid 121 through 122 Processing sheet with id=AV9, first strand: chain 'j' and resid 5 through 9 removed outlier: 4.795A pdb=" N VAL j 32 " --> pdb=" O LYS j 39 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'j' and resid 17 through 19 Processing sheet with id=AW2, first strand: chain 'j' and resid 121 through 122 removed outlier: 3.942A pdb=" N SER j 121 " --> pdb=" O THR j 130 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'l' and resid 5 through 9 removed outlier: 4.467A pdb=" N VAL l 32 " --> pdb=" O LYS l 39 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'l' and resid 17 through 19 Processing sheet with id=AW5, first strand: chain 'l' and resid 122 through 123 Processing sheet with id=AW6, first strand: chain 'i' and resid 5 through 9 Processing sheet with id=AW7, first strand: chain 'i' and resid 17 through 19 Processing sheet with id=AW8, first strand: chain 'k' and resid 5 through 9 removed outlier: 4.872A pdb=" N VAL k 32 " --> pdb=" O LYS k 39 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'k' and resid 17 through 19 Processing sheet with id=AX1, first strand: chain 'k' and resid 121 through 122 removed outlier: 4.092A pdb=" N SER k 121 " --> pdb=" O THR k 130 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR k 130 " --> pdb=" O SER k 121 " (cutoff:3.500A) No H-bonds generated for sheet with id=AX1 Processing sheet with id=AX2, first strand: chain 'm' and resid 5 through 9 removed outlier: 4.441A pdb=" N VAL m 32 " --> pdb=" O LYS m 39 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'm' and resid 17 through 19 Processing sheet with id=AX4, first strand: chain 'm' and resid 121 through 123 removed outlier: 3.662A pdb=" N SER m 121 " --> pdb=" O THR m 130 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'n' and resid 5 through 9 Processing sheet with id=AX6, first strand: chain 'n' and resid 17 through 19 Processing sheet with id=AX7, first strand: chain 'o' and resid 5 through 9 Processing sheet with id=AX8, first strand: chain 'o' and resid 17 through 19 Processing sheet with id=AX9, first strand: chain 'o' and resid 121 through 122 removed outlier: 3.916A pdb=" N SER o 121 " --> pdb=" O THR o 130 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'p' and resid 5 through 9 removed outlier: 4.551A pdb=" N VAL p 32 " --> pdb=" O LYS p 39 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'p' and resid 17 through 19 Processing sheet with id=AY3, first strand: chain 'p' and resid 121 through 123 removed outlier: 3.662A pdb=" N SER p 121 " --> pdb=" O THR p 130 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'M' and resid 5 through 9 Processing sheet with id=AY5, first strand: chain 'M' and resid 17 through 19 Processing sheet with id=AY6, first strand: chain 'M' and resid 121 through 122 Processing sheet with id=AY7, first strand: chain 'N' and resid 5 through 9 removed outlier: 4.869A pdb=" N VAL N 32 " --> pdb=" O LYS N 39 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'N' and resid 17 through 19 Processing sheet with id=AY9, first strand: chain 'N' and resid 121 through 122 removed outlier: 3.930A pdb=" N SER N 121 " --> pdb=" O THR N 130 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'O' and resid 5 through 9 removed outlier: 4.497A pdb=" N VAL O 32 " --> pdb=" O LYS O 39 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'O' and resid 17 through 19 Processing sheet with id=AZ3, first strand: chain 'O' and resid 122 through 123 Processing sheet with id=AZ4, first strand: chain 'P' and resid 5 through 9 Processing sheet with id=AZ5, first strand: chain 'P' and resid 17 through 19 Processing sheet with id=AZ6, first strand: chain 'P' and resid 121 through 122 Processing sheet with id=AZ7, first strand: chain 'Q' and resid 5 through 9 removed outlier: 4.869A pdb=" N VAL Q 32 " --> pdb=" O LYS Q 39 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'Q' and resid 17 through 19 Processing sheet with id=AZ9, first strand: chain 'Q' and resid 121 through 122 removed outlier: 4.023A pdb=" N SER Q 121 " --> pdb=" O THR Q 130 " (cutoff:3.500A) Processing sheet with id=BA1, first strand: chain 'R' and resid 5 through 9 removed outlier: 4.479A pdb=" N VAL R 32 " --> pdb=" O LYS R 39 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'R' and resid 17 through 19 Processing sheet with id=BA3, first strand: chain 'R' and resid 121 through 123 removed outlier: 3.755A pdb=" N SER R 121 " --> pdb=" O THR R 130 " (cutoff:3.500A) 5827 hydrogen bonds defined for protein. 16209 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: 75.06 Time building geometry restraints manager: 41.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 45820 1.34 - 1.46: 26977 1.46 - 1.58: 62905 1.58 - 1.70: 12 1.70 - 1.82: 732 Bond restraints: 136446 Sorted by residual: bond pdb=" CA MET S 467 " pdb=" C MET S 467 " ideal model delta sigma weight residual 1.523 1.590 -0.067 1.34e-02 5.57e+03 2.50e+01 bond pdb=" CA MET X 467 " pdb=" C MET X 467 " ideal model delta sigma weight residual 1.523 1.590 -0.067 1.34e-02 5.57e+03 2.49e+01 bond pdb=" CA MET Z 467 " pdb=" C MET Z 467 " ideal model delta sigma weight residual 1.523 1.587 -0.063 1.34e-02 5.57e+03 2.24e+01 bond pdb=" CA MET U 467 " pdb=" C MET U 467 " ideal model delta sigma weight residual 1.523 1.586 -0.063 1.34e-02 5.57e+03 2.21e+01 bond pdb=" CA MET T 467 " pdb=" C MET T 467 " ideal model delta sigma weight residual 1.523 1.582 -0.059 1.34e-02 5.57e+03 1.96e+01 ... (remaining 136441 not shown) Histogram of bond angle deviations from ideal: 95.53 - 103.24: 1062 103.24 - 110.94: 50233 110.94 - 118.65: 59457 118.65 - 126.35: 73121 126.35 - 134.06: 1143 Bond angle restraints: 185016 Sorted by residual: angle pdb=" CA PRO W 464 " pdb=" N PRO W 464 " pdb=" CD PRO W 464 " ideal model delta sigma weight residual 112.00 96.24 15.76 1.40e+00 5.10e-01 1.27e+02 angle pdb=" CA PRO c 464 " pdb=" N PRO c 464 " pdb=" CD PRO c 464 " ideal model delta sigma weight residual 112.00 96.24 15.76 1.40e+00 5.10e-01 1.27e+02 angle pdb=" CA PRO a 464 " pdb=" N PRO a 464 " pdb=" CD PRO a 464 " ideal model delta sigma weight residual 112.00 101.05 10.95 1.40e+00 5.10e-01 6.12e+01 angle pdb=" CA PRO T 464 " pdb=" N PRO T 464 " pdb=" CD PRO T 464 " ideal model delta sigma weight residual 112.00 101.10 10.90 1.40e+00 5.10e-01 6.06e+01 angle pdb=" CA GLU A 512 " pdb=" CB GLU A 512 " pdb=" CG GLU A 512 " ideal model delta sigma weight residual 114.10 125.13 -11.03 2.00e+00 2.50e-01 3.04e+01 ... (remaining 185011 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 71661 17.99 - 35.98: 8847 35.98 - 53.97: 2173 53.97 - 71.96: 383 71.96 - 89.95: 162 Dihedral angle restraints: 83226 sinusoidal: 32736 harmonic: 50490 Sorted by residual: dihedral pdb=" CA GLU Z 474 " pdb=" C GLU Z 474 " pdb=" N GLU Z 475 " pdb=" CA GLU Z 475 " ideal model delta harmonic sigma weight residual 180.00 145.63 34.37 0 5.00e+00 4.00e-02 4.73e+01 dihedral pdb=" CA GLU U 474 " pdb=" C GLU U 474 " pdb=" N GLU U 475 " pdb=" CA GLU U 475 " ideal model delta harmonic sigma weight residual 180.00 145.70 34.30 0 5.00e+00 4.00e-02 4.71e+01 dihedral pdb=" CA GLU b 474 " pdb=" C GLU b 474 " pdb=" N GLU b 475 " pdb=" CA GLU b 475 " ideal model delta harmonic sigma weight residual 180.00 149.46 30.54 0 5.00e+00 4.00e-02 3.73e+01 ... (remaining 83223 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 18238 0.059 - 0.118: 3079 0.118 - 0.177: 285 0.177 - 0.236: 12 0.236 - 0.295: 4 Chirality restraints: 21618 Sorted by residual: chirality pdb=" CG LEU F 197 " pdb=" CB LEU F 197 " pdb=" CD1 LEU F 197 " pdb=" CD2 LEU F 197 " both_signs ideal model delta sigma weight residual False -2.59 -2.29 -0.29 2.00e-01 2.50e+01 2.17e+00 chirality pdb=" CB ILE a 522 " pdb=" CA ILE a 522 " pdb=" CG1 ILE a 522 " pdb=" CG2 ILE a 522 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.87e+00 chirality pdb=" CB ILE T 522 " pdb=" CA ILE T 522 " pdb=" CG1 ILE T 522 " pdb=" CG2 ILE T 522 " both_signs ideal model delta sigma weight residual False 2.64 2.37 0.27 2.00e-01 2.50e+01 1.84e+00 ... (remaining 21615 not shown) Planarity restraints: 24300 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY W 463 " -0.104 5.00e-02 4.00e+02 1.44e-01 3.32e+01 pdb=" N PRO W 464 " 0.248 5.00e-02 4.00e+02 pdb=" CA PRO W 464 " -0.069 5.00e-02 4.00e+02 pdb=" CD PRO W 464 " -0.075 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY c 463 " 0.104 5.00e-02 4.00e+02 1.44e-01 3.31e+01 pdb=" N PRO c 464 " -0.248 5.00e-02 4.00e+02 pdb=" CA PRO c 464 " 0.069 5.00e-02 4.00e+02 pdb=" CD PRO c 464 " 0.075 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY a 463 " 0.094 5.00e-02 4.00e+02 1.35e-01 2.91e+01 pdb=" N PRO a 464 " -0.233 5.00e-02 4.00e+02 pdb=" CA PRO a 464 " 0.068 5.00e-02 4.00e+02 pdb=" CD PRO a 464 " 0.071 5.00e-02 4.00e+02 ... (remaining 24297 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 1505 2.61 - 3.18: 119355 3.18 - 3.76: 200934 3.76 - 4.33: 259458 4.33 - 4.90: 435833 Nonbonded interactions: 1017085 Sorted by model distance: nonbonded pdb=" N PHE X 470 " pdb=" O GLU Y 475 " model vdw 2.042 2.520 nonbonded pdb=" N PHE S 470 " pdb=" O GLU d 475 " model vdw 2.042 2.520 nonbonded pdb=" N PHE V 470 " pdb=" O GLU W 475 " model vdw 2.057 2.520 nonbonded pdb=" N PHE b 470 " pdb=" O GLU c 475 " model vdw 2.057 2.520 nonbonded pdb=" O GLU S 475 " pdb=" N PHE T 470 " model vdw 2.064 2.520 ... (remaining 1017080 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' 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' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.680 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.160 Extract box with map and model: 8.260 Check model and map are aligned: 1.280 Set scattering table: 0.810 Process input model: 280.370 Find NCS groups from input model: 6.930 Set up NCS constraints: 1.710 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:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 303.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 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 : 0.003 0.166 136446 Z= 0.228 Angle : 0.670 15.762 185016 Z= 0.366 Chirality : 0.043 0.295 21618 Planarity : 0.005 0.144 24300 Dihedral : 16.949 89.948 50550 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.03 % Favored : 94.75 % Rotamer: Outliers : 0.28 % Allowed : 24.74 % Favored : 74.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.30 (0.07), residues: 17340 helix: 1.98 (0.07), residues: 5124 sheet: -0.05 (0.10), residues: 3228 loop : -0.76 (0.07), residues: 8988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.001 TRP E 798 HIS 0.008 0.001 HIS W 229 PHE 0.029 0.001 PHE F 638 TYR 0.051 0.001 TYR X 392 ARG 0.010 0.000 ARG A 715 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1181 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 1139 time to evaluate : 11.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 149 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8314 (mm) REVERT: S 357 PHE cc_start: 0.8015 (OUTLIER) cc_final: 0.7482 (m-80) REVERT: U 434 LYS cc_start: 0.5540 (tmtt) cc_final: 0.5195 (tmtt) REVERT: V 92 GLU cc_start: 0.8611 (tp30) cc_final: 0.7785 (tp30) REVERT: V 370 GLU cc_start: 0.5604 (tp30) cc_final: 0.2334 (pt0) REVERT: W 98 GLU cc_start: 0.7980 (pt0) cc_final: 0.7523 (mt-10) REVERT: X 149 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8314 (mm) REVERT: X 178 MET cc_start: 0.9307 (tpp) cc_final: 0.8926 (ttm) REVERT: X 357 PHE cc_start: 0.8008 (OUTLIER) cc_final: 0.7475 (m-80) REVERT: Z 434 LYS cc_start: 0.5557 (tmtt) cc_final: 0.5218 (tmtt) REVERT: C 512 GLU cc_start: 0.8291 (pm20) cc_final: 0.7881 (pm20) REVERT: C 791 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.8002 (mm110) REVERT: D 512 GLU cc_start: 0.8254 (pm20) cc_final: 0.8024 (pm20) REVERT: F 512 GLU cc_start: 0.8422 (pm20) cc_final: 0.8032 (pm20) REVERT: v 26 LEU cc_start: 0.5236 (tp) cc_final: 0.4865 (tp) REVERT: v 178 MET cc_start: 0.8114 (ttm) cc_final: 0.7798 (mtt) REVERT: v 182 HIS cc_start: 0.8103 (OUTLIER) cc_final: 0.6675 (p-80) REVERT: j 111 GLU cc_start: 0.8372 (tm-30) cc_final: 0.8051 (tm-30) REVERT: N 111 GLU cc_start: 0.8345 (tm-30) cc_final: 0.8096 (tm-30) outliers start: 42 outliers final: 20 residues processed: 1165 average time/residue: 1.0888 time to fit residues: 2262.4993 Evaluate side-chains 1094 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 1068 time to evaluate : 10.846 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 549 ILE Chi-restraints excluded: chain T residue 452 ILE Chi-restraints excluded: chain U residue 214 MET Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain a residue 452 ILE Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 729 MET Chi-restraints excluded: chain A residue 794 GLU Chi-restraints excluded: chain B residue 137 MET Chi-restraints excluded: chain C residue 638 PHE Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain v residue 182 HIS Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain R residue 1 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1454 optimal weight: 30.0000 chunk 1305 optimal weight: 6.9990 chunk 724 optimal weight: 9.9990 chunk 445 optimal weight: 20.0000 chunk 880 optimal weight: 0.6980 chunk 697 optimal weight: 20.0000 chunk 1349 optimal weight: 0.5980 chunk 522 optimal weight: 10.0000 chunk 820 optimal weight: 4.9990 chunk 1004 optimal weight: 8.9990 chunk 1563 optimal weight: 7.9990 overall best weight: 4.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 465 GLN ** V 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 366 GLN ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 800 GLN ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 800 GLN ** E 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 ASN H 131 GLN ** I 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 182 HIS ** q 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 182 HIS r 131 GLN v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS e 138 ASN ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 146 GLN ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.0882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 136446 Z= 0.299 Angle : 0.620 10.669 185016 Z= 0.333 Chirality : 0.045 0.208 21618 Planarity : 0.004 0.071 24300 Dihedral : 5.110 51.647 18768 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.33 % Favored : 93.49 % Rotamer: Outliers : 4.27 % Allowed : 23.21 % Favored : 72.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.07), residues: 17340 helix: 1.89 (0.07), residues: 5184 sheet: -0.12 (0.09), residues: 3312 loop : -0.80 (0.07), residues: 8844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 798 HIS 0.006 0.001 HIS K 176 PHE 0.026 0.002 PHE i 36 TYR 0.038 0.002 TYR b 392 ARG 0.009 0.000 ARG T 130 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1761 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 1130 time to evaluate : 11.493 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 11 ARG cc_start: 0.4383 (mtt180) cc_final: 0.3913 (mtt180) REVERT: S 131 MET cc_start: 0.9285 (tmm) cc_final: 0.8908 (tmm) REVERT: S 178 MET cc_start: 0.9185 (tpp) cc_final: 0.8955 (ttm) REVERT: S 226 ASP cc_start: 0.7995 (p0) cc_final: 0.7785 (p0) REVERT: S 357 PHE cc_start: 0.8273 (OUTLIER) cc_final: 0.7516 (m-80) REVERT: T 214 MET cc_start: 0.7900 (mpp) cc_final: 0.7447 (mmt) REVERT: T 357 PHE cc_start: 0.8629 (OUTLIER) cc_final: 0.8043 (t80) REVERT: T 434 LYS cc_start: 0.4913 (tmtt) cc_final: 0.4631 (tmtt) REVERT: U 131 MET cc_start: 0.9459 (tmm) cc_final: 0.8749 (tmm) REVERT: U 379 TYR cc_start: 0.4824 (OUTLIER) cc_final: 0.4423 (m-80) REVERT: U 464 PRO cc_start: 0.3148 (Cg_endo) cc_final: 0.2345 (Cg_exo) REVERT: U 465 GLN cc_start: 0.3774 (OUTLIER) cc_final: 0.2651 (mp10) REVERT: U 518 LEU cc_start: 0.7696 (tt) cc_final: 0.7373 (mt) REVERT: V 131 MET cc_start: 0.8966 (tmm) cc_final: 0.8318 (tmm) REVERT: V 360 MET cc_start: 0.7933 (ppp) cc_final: 0.7662 (ppp) REVERT: W 129 MET cc_start: 0.8179 (ttm) cc_final: 0.7493 (tpp) REVERT: W 561 LEU cc_start: 0.3870 (OUTLIER) cc_final: 0.3554 (tp) REVERT: X 11 ARG cc_start: 0.4493 (mtt180) cc_final: 0.3922 (mtt180) REVERT: X 178 MET cc_start: 0.9070 (tpp) cc_final: 0.8759 (ttm) REVERT: X 357 PHE cc_start: 0.8282 (OUTLIER) cc_final: 0.7569 (m-80) REVERT: Y 131 MET cc_start: 0.8905 (tmm) cc_final: 0.8660 (tmm) REVERT: Y 340 ASP cc_start: 0.7678 (m-30) cc_final: 0.7035 (t0) REVERT: Y 357 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.7784 (t80) REVERT: Y 360 MET cc_start: 0.8017 (tmm) cc_final: 0.7311 (tmm) REVERT: Y 523 LYS cc_start: 0.7651 (OUTLIER) cc_final: 0.7292 (pttt) REVERT: Y 527 MET cc_start: 0.6334 (ptp) cc_final: 0.5842 (ptt) REVERT: Z 131 MET cc_start: 0.9472 (tmm) cc_final: 0.8738 (tmm) REVERT: Z 379 TYR cc_start: 0.4848 (OUTLIER) cc_final: 0.4451 (m-80) REVERT: Z 420 PHE cc_start: 0.7184 (OUTLIER) cc_final: 0.6765 (m-80) REVERT: Z 434 LYS cc_start: 0.5652 (tmtt) cc_final: 0.5309 (tmtt) REVERT: a 11 ARG cc_start: 0.7297 (mtt-85) cc_final: 0.6908 (mtt-85) REVERT: a 131 MET cc_start: 0.9299 (tmm) cc_final: 0.9001 (tmm) REVERT: a 357 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8109 (t80) REVERT: a 434 LYS cc_start: 0.4809 (tmtt) cc_final: 0.4512 (tmtt) REVERT: b 131 MET cc_start: 0.8863 (tmm) cc_final: 0.8584 (tmm) REVERT: b 360 MET cc_start: 0.7902 (ppp) cc_final: 0.7629 (ppp) REVERT: c 98 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6880 (pt0) REVERT: c 129 MET cc_start: 0.8170 (ttm) cc_final: 0.7484 (tpp) REVERT: c 561 LEU cc_start: 0.3884 (OUTLIER) cc_final: 0.3555 (tp) REVERT: d 131 MET cc_start: 0.8903 (tmm) cc_final: 0.8678 (tmm) REVERT: d 340 ASP cc_start: 0.7737 (m-30) cc_final: 0.7054 (t0) REVERT: d 357 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.7820 (t80) REVERT: d 523 LYS cc_start: 0.7786 (OUTLIER) cc_final: 0.7386 (pttt) REVERT: A 132 GLU cc_start: 0.7330 (tm-30) cc_final: 0.7125 (tm-30) REVERT: A 435 LYS cc_start: 0.9107 (mmtp) cc_final: 0.8860 (mmtp) REVERT: A 452 ASP cc_start: 0.8163 (t0) cc_final: 0.7903 (t0) REVERT: A 512 GLU cc_start: 0.8358 (pm20) cc_final: 0.8146 (pm20) REVERT: B 238 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8338 (mp) REVERT: B 475 TYR cc_start: 0.8198 (OUTLIER) cc_final: 0.7329 (p90) REVERT: B 789 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.8367 (ptp-170) REVERT: C 213 ARG cc_start: 0.5309 (OUTLIER) cc_final: 0.4736 (mtp85) REVERT: C 350 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8751 (tt) REVERT: C 475 TYR cc_start: 0.8650 (OUTLIER) cc_final: 0.7525 (p90) REVERT: C 791 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.7955 (mm110) REVERT: C 798 TRP cc_start: 0.6817 (m-90) cc_final: 0.6574 (m-90) REVERT: D 435 LYS cc_start: 0.9035 (mptt) cc_final: 0.8602 (mttp) REVERT: D 452 ASP cc_start: 0.8522 (t0) cc_final: 0.7811 (t0) REVERT: E 305 MET cc_start: 0.8221 (mmm) cc_final: 0.7983 (mmm) REVERT: E 475 TYR cc_start: 0.8160 (OUTLIER) cc_final: 0.7293 (p90) REVERT: F 213 ARG cc_start: 0.5288 (OUTLIER) cc_final: 0.4770 (mtp85) REVERT: F 350 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8730 (tt) REVERT: F 475 TYR cc_start: 0.8665 (OUTLIER) cc_final: 0.7515 (p90) REVERT: I 184 ASN cc_start: 0.8698 (OUTLIER) cc_final: 0.8428 (m110) REVERT: J 61 LYS cc_start: 0.9161 (OUTLIER) cc_final: 0.8947 (tptm) REVERT: K 20 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.6787 (tm-30) REVERT: L 17 MET cc_start: 0.8308 (ttp) cc_final: 0.8024 (ttp) REVERT: s 17 MET cc_start: 0.9162 (ttm) cc_final: 0.8723 (ttp) REVERT: v 17 MET cc_start: 0.8328 (ttp) cc_final: 0.8044 (ttp) REVERT: e 135 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7578 (ttp-110) REVERT: g 38 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7594 (tm-30) REVERT: h 38 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7667 (tm-30) REVERT: j 39 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7738 (mttp) REVERT: j 111 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8330 (tm-30) REVERT: l 38 GLU cc_start: 0.8302 (tm-30) cc_final: 0.8029 (tm-30) REVERT: k 38 GLU cc_start: 0.8102 (tm-30) cc_final: 0.7776 (tm-30) REVERT: m 1 MET cc_start: 0.5625 (mtp) cc_final: 0.5306 (mtp) REVERT: m 38 GLU cc_start: 0.8313 (tm-30) cc_final: 0.7764 (tm-30) REVERT: m 144 ASN cc_start: 0.7405 (t0) cc_final: 0.7118 (t0) REVERT: m 151 LYS cc_start: 0.5479 (mmtt) cc_final: 0.4235 (ptmm) REVERT: m 169 THR cc_start: -0.3023 (OUTLIER) cc_final: -0.3720 (m) REVERT: n 31 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8010 (mmtm) REVERT: n 102 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7554 (tp30) REVERT: p 17 GLU cc_start: 0.8230 (pm20) cc_final: 0.8030 (pm20) REVERT: p 38 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7466 (tm-30) REVERT: N 39 LYS cc_start: 0.8171 (mttp) cc_final: 0.7841 (mttp) REVERT: N 111 GLU cc_start: 0.8506 (tm-30) cc_final: 0.8279 (tm-30) REVERT: O 38 GLU cc_start: 0.8347 (tm-30) cc_final: 0.8100 (tm-30) REVERT: O 144 ASN cc_start: 0.7960 (t0) cc_final: 0.7703 (t0) REVERT: P 111 GLU cc_start: 0.8267 (tp30) cc_final: 0.8047 (tp30) REVERT: Q 39 LYS cc_start: 0.8089 (mptt) cc_final: 0.7849 (mptt) REVERT: R 156 ARG cc_start: 0.6535 (ppt170) cc_final: 0.5025 (ppt170) outliers start: 631 outliers final: 357 residues processed: 1619 average time/residue: 1.0831 time to fit residues: 3127.2589 Evaluate side-chains 1448 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1060 time to evaluate : 10.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 285 TYR Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 360 MET Chi-restraints excluded: chain S residue 380 MET Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 523 LYS Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 271 VAL Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 341 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 456 THR Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 128 VAL Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 214 MET Chi-restraints excluded: chain U residue 224 MET Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 360 MET Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 457 THR Chi-restraints excluded: chain U residue 465 GLN Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 246 CYS Chi-restraints excluded: chain V residue 271 VAL Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 363 THR Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 523 LYS Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 456 THR Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 128 VAL Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 360 MET Chi-restraints excluded: chain X residue 380 MET Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 163 ILE Chi-restraints excluded: chain Y residue 210 MET Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 341 LEU Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Y residue 422 ARG Chi-restraints excluded: chain Y residue 456 THR Chi-restraints excluded: chain Y residue 523 LYS Chi-restraints excluded: chain Z residue 52 LEU Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 214 MET Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 342 GLN Chi-restraints excluded: chain Z residue 360 MET Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 420 PHE Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 79 MET Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 246 CYS Chi-restraints excluded: chain a residue 271 VAL Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 420 PHE Chi-restraints excluded: chain a residue 456 THR Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 246 CYS Chi-restraints excluded: chain b residue 271 VAL Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 431 ILE Chi-restraints excluded: chain b residue 523 LYS Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 456 THR Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 163 ILE Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 235 LYS Chi-restraints excluded: chain d residue 246 CYS Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 422 ARG Chi-restraints excluded: chain d residue 456 THR Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain d residue 523 LYS Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 152 VAL Chi-restraints excluded: chain A residue 242 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 475 TYR Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 527 ILE Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 789 ARG Chi-restraints excluded: chain B residue 796 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 100 THR Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 242 VAL Chi-restraints excluded: chain C residue 254 HIS Chi-restraints excluded: chain C residue 287 VAL Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 492 SER Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 649 VAL Chi-restraints excluded: chain C residue 750 SER Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain C residue 794 GLU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 122 ILE Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 575 LEU Chi-restraints excluded: chain D residue 680 VAL Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 767 VAL Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain D residue 794 GLU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 100 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 217 ASP Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 254 HIS Chi-restraints excluded: chain F residue 287 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 451 ILE Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 784 SER Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 140 GLN Chi-restraints excluded: chain I residue 184 ASN Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 57 ASP Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 104 ASN Chi-restraints excluded: chain L residue 32 LEU Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain q residue 9 ASP Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain s residue 57 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 140 GLN Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 104 ASN Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 160 ILE Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 11 ASN Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain h residue 163 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 39 LYS Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 122 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 28 GLU Chi-restraints excluded: chain m residue 98 LEU Chi-restraints excluded: chain m residue 117 LYS Chi-restraints excluded: chain m residue 120 ILE Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 57 LYS Chi-restraints excluded: chain n residue 122 ILE Chi-restraints excluded: chain n residue 130 THR Chi-restraints excluded: chain n residue 171 VAL Chi-restraints excluded: chain o residue 11 ASN Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 122 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 5 GLN Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 98 LEU Chi-restraints excluded: chain R residue 150 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 869 optimal weight: 10.0000 chunk 485 optimal weight: 10.0000 chunk 1301 optimal weight: 9.9990 chunk 1064 optimal weight: 0.9980 chunk 431 optimal weight: 9.9990 chunk 1566 optimal weight: 20.0000 chunk 1692 optimal weight: 1.9990 chunk 1395 optimal weight: 20.0000 chunk 1553 optimal weight: 5.9990 chunk 534 optimal weight: 2.9990 chunk 1256 optimal weight: 5.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 12 GLN ** U 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 91 ASN ** X 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 362 ASN ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 362 ASN ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 515 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 533 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 366 GLN d 362 ASN ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 791 GLN ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 261 GLN ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 HIS ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 182 HIS ** q 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 182 HIS ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 35 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 146 GLN n 167 ASN ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8059 moved from start: 0.1179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 136446 Z= 0.256 Angle : 0.591 9.231 185016 Z= 0.317 Chirality : 0.044 0.236 21618 Planarity : 0.004 0.063 24300 Dihedral : 4.949 53.125 18732 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.73 % Favored : 94.10 % Rotamer: Outliers : 5.08 % Allowed : 23.53 % Favored : 71.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.07), residues: 17340 helix: 1.96 (0.07), residues: 5184 sheet: -0.08 (0.09), residues: 3288 loop : -0.80 (0.07), residues: 8868 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP D 798 HIS 0.009 0.001 HIS q 182 PHE 0.033 0.001 PHE i 36 TYR 0.039 0.001 TYR S 392 ARG 0.010 0.000 ARG T 130 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1888 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 750 poor density : 1138 time to evaluate : 11.347 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 11 ARG cc_start: 0.4382 (mtt180) cc_final: 0.3887 (mtt180) REVERT: S 178 MET cc_start: 0.9070 (tpp) cc_final: 0.8812 (ttt) REVERT: S 233 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7956 (pt0) REVERT: S 357 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7607 (m-80) REVERT: S 563 GLU cc_start: -0.0714 (OUTLIER) cc_final: -0.1936 (tm-30) REVERT: T 11 ARG cc_start: 0.7026 (mtt-85) cc_final: 0.6246 (mtt-85) REVERT: T 131 MET cc_start: 0.9225 (tmm) cc_final: 0.8954 (tmm) REVERT: T 214 MET cc_start: 0.7896 (mpp) cc_final: 0.7410 (mmt) REVERT: T 357 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8113 (t80) REVERT: U 131 MET cc_start: 0.9486 (tmm) cc_final: 0.8764 (tmm) REVERT: U 379 TYR cc_start: 0.4862 (OUTLIER) cc_final: 0.4508 (m-80) REVERT: U 420 PHE cc_start: 0.7406 (OUTLIER) cc_final: 0.7129 (m-80) REVERT: U 465 GLN cc_start: 0.4319 (OUTLIER) cc_final: 0.2721 (pp30) REVERT: V 98 GLU cc_start: 0.7855 (tt0) cc_final: 0.7321 (tp30) REVERT: V 360 MET cc_start: 0.8072 (ppp) cc_final: 0.7791 (ppp) REVERT: V 473 VAL cc_start: -0.3238 (OUTLIER) cc_final: -0.3501 (t) REVERT: V 563 GLU cc_start: -0.0448 (OUTLIER) cc_final: -0.1731 (tt0) REVERT: W 98 GLU cc_start: 0.7968 (tt0) cc_final: 0.7301 (tt0) REVERT: W 129 MET cc_start: 0.8182 (ttm) cc_final: 0.7909 (tpp) REVERT: W 131 MET cc_start: 0.8996 (tmm) cc_final: 0.8704 (tmm) REVERT: W 273 GLN cc_start: 0.8513 (OUTLIER) cc_final: 0.8221 (mm-40) REVERT: W 282 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7376 (tp30) REVERT: W 285 TYR cc_start: 0.8682 (OUTLIER) cc_final: 0.8377 (m-80) REVERT: W 561 LEU cc_start: 0.4029 (OUTLIER) cc_final: 0.3725 (tp) REVERT: X 11 ARG cc_start: 0.4497 (mtt180) cc_final: 0.3921 (mtt180) REVERT: X 178 MET cc_start: 0.9179 (tpp) cc_final: 0.8964 (ttm) REVERT: X 233 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7992 (pt0) REVERT: X 357 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.7659 (m-80) REVERT: X 563 GLU cc_start: -0.0705 (OUTLIER) cc_final: -0.1914 (tm-30) REVERT: Y 131 MET cc_start: 0.8936 (tmm) cc_final: 0.8588 (tmm) REVERT: Y 214 MET cc_start: 0.7416 (mmt) cc_final: 0.7041 (mmt) REVERT: Y 340 ASP cc_start: 0.8270 (m-30) cc_final: 0.7316 (t0) REVERT: Y 357 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.7761 (t80) REVERT: Y 360 MET cc_start: 0.7982 (tmm) cc_final: 0.7239 (tmm) REVERT: Y 527 MET cc_start: 0.6546 (ptp) cc_final: 0.6296 (ptt) REVERT: Z 131 MET cc_start: 0.9505 (tmm) cc_final: 0.8768 (tmm) REVERT: Z 379 TYR cc_start: 0.4904 (OUTLIER) cc_final: 0.4510 (m-80) REVERT: Z 420 PHE cc_start: 0.7357 (OUTLIER) cc_final: 0.6952 (m-80) REVERT: a 11 ARG cc_start: 0.7346 (mtt-85) cc_final: 0.6503 (mtt-85) REVERT: a 131 MET cc_start: 0.9302 (tmm) cc_final: 0.9059 (tmm) REVERT: a 282 GLU cc_start: 0.8494 (tm-30) cc_final: 0.7911 (tm-30) REVERT: a 357 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8162 (t80) REVERT: b 1 MET cc_start: 0.4910 (ptp) cc_final: 0.4405 (ptp) REVERT: b 131 MET cc_start: 0.9034 (tmm) cc_final: 0.8758 (tmm) REVERT: b 360 MET cc_start: 0.8038 (ppp) cc_final: 0.7766 (ppp) REVERT: b 514 GLN cc_start: 0.4527 (OUTLIER) cc_final: 0.4297 (tt0) REVERT: b 563 GLU cc_start: -0.0452 (OUTLIER) cc_final: -0.1746 (tt0) REVERT: c 98 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6930 (pt0) REVERT: c 131 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8701 (tmm) REVERT: c 273 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8217 (mm-40) REVERT: c 282 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.7238 (tp30) REVERT: c 561 LEU cc_start: 0.4035 (OUTLIER) cc_final: 0.3705 (tp) REVERT: d 131 MET cc_start: 0.8935 (tmm) cc_final: 0.8568 (tmm) REVERT: d 290 GLU cc_start: 0.8705 (tp30) cc_final: 0.8257 (tp30) REVERT: d 340 ASP cc_start: 0.8267 (OUTLIER) cc_final: 0.7394 (t0) REVERT: d 357 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.7894 (t80) REVERT: A 82 GLN cc_start: 0.8759 (OUTLIER) cc_final: 0.8555 (pp30) REVERT: A 132 GLU cc_start: 0.7269 (tm-30) cc_final: 0.6972 (tm-30) REVERT: A 452 ASP cc_start: 0.8190 (t0) cc_final: 0.7792 (t0) REVERT: A 791 GLN cc_start: 0.8735 (OUTLIER) cc_final: 0.8202 (mm-40) REVERT: B 238 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.8358 (mp) REVERT: B 475 TYR cc_start: 0.8174 (OUTLIER) cc_final: 0.7466 (p90) REVERT: B 527 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8449 (pt) REVERT: B 789 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.8382 (ptp-170) REVERT: C 213 ARG cc_start: 0.5305 (OUTLIER) cc_final: 0.4714 (mtp85) REVERT: C 350 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8766 (tt) REVERT: C 475 TYR cc_start: 0.8624 (OUTLIER) cc_final: 0.7364 (p90) REVERT: C 684 TYR cc_start: 0.9166 (p90) cc_final: 0.8953 (p90) REVERT: C 697 GLU cc_start: 0.8496 (OUTLIER) cc_final: 0.7595 (pm20) REVERT: C 726 ASN cc_start: 0.9137 (OUTLIER) cc_final: 0.8858 (t0) REVERT: C 791 GLN cc_start: 0.8547 (OUTLIER) cc_final: 0.7982 (mm110) REVERT: C 798 TRP cc_start: 0.6716 (m-90) cc_final: 0.6507 (m-90) REVERT: D 435 LYS cc_start: 0.9071 (mptt) cc_final: 0.8814 (mttp) REVERT: D 452 ASP cc_start: 0.8300 (t0) cc_final: 0.7649 (t0) REVERT: E 167 LEU cc_start: 0.5788 (OUTLIER) cc_final: 0.5571 (tp) REVERT: E 305 MET cc_start: 0.8547 (mmm) cc_final: 0.8221 (mmm) REVERT: E 475 TYR cc_start: 0.8140 (OUTLIER) cc_final: 0.7433 (p90) REVERT: E 608 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8503 (tt) REVERT: E 789 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8216 (ptp-170) REVERT: E 806 LEU cc_start: 0.6546 (OUTLIER) cc_final: 0.5965 (mt) REVERT: F 213 ARG cc_start: 0.5278 (OUTLIER) cc_final: 0.4708 (mtp85) REVERT: F 350 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8740 (tt) REVERT: F 475 TYR cc_start: 0.8638 (OUTLIER) cc_final: 0.7313 (p90) REVERT: F 697 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.7403 (pm20) REVERT: F 770 MET cc_start: 0.8403 (mtm) cc_final: 0.8127 (mtm) REVERT: I 184 ASN cc_start: 0.8776 (OUTLIER) cc_final: 0.8521 (m110) REVERT: J 61 LYS cc_start: 0.9136 (OUTLIER) cc_final: 0.8903 (tptm) REVERT: K 82 ASP cc_start: 0.8328 (t0) cc_final: 0.7216 (t0) REVERT: L 17 MET cc_start: 0.8311 (ttp) cc_final: 0.8110 (ttp) REVERT: L 168 GLU cc_start: 0.8864 (tm-30) cc_final: 0.8470 (tm-30) REVERT: L 176 HIS cc_start: 0.7569 (OUTLIER) cc_final: 0.7138 (m-70) REVERT: r 59 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7725 (pp20) REVERT: s 17 MET cc_start: 0.9158 (ttm) cc_final: 0.8733 (ttp) REVERT: s 184 ASN cc_start: 0.8858 (t0) cc_final: 0.8646 (m-40) REVERT: u 20 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7692 (tm-30) REVERT: v 17 MET cc_start: 0.8322 (ttp) cc_final: 0.8113 (ttp) REVERT: v 61 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8862 (tptp) REVERT: v 163 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8185 (ttm-80) REVERT: e 135 ARG cc_start: 0.7929 (OUTLIER) cc_final: 0.7583 (ttp-110) REVERT: g 38 GLU cc_start: 0.8068 (tm-30) cc_final: 0.7549 (tm-30) REVERT: h 71 ARG cc_start: 0.8009 (OUTLIER) cc_final: 0.7774 (ptt-90) REVERT: j 111 GLU cc_start: 0.8359 (tm-30) cc_final: 0.8010 (tm-30) REVERT: l 38 GLU cc_start: 0.8319 (tm-30) cc_final: 0.7941 (tm-30) REVERT: k 38 GLU cc_start: 0.8063 (tm-30) cc_final: 0.7691 (tm-30) REVERT: m 38 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7653 (tm-30) REVERT: m 144 ASN cc_start: 0.7450 (t0) cc_final: 0.7025 (t0) REVERT: m 151 LYS cc_start: 0.5685 (mmtt) cc_final: 0.4739 (ptmm) REVERT: m 169 THR cc_start: -0.2535 (OUTLIER) cc_final: -0.2840 (m) REVERT: n 135 ARG cc_start: 0.7845 (OUTLIER) cc_final: 0.7462 (ttp-110) REVERT: p 17 GLU cc_start: 0.8351 (pm20) cc_final: 0.8034 (pm20) REVERT: p 38 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7449 (tm-30) REVERT: M 7 ILE cc_start: 0.9073 (OUTLIER) cc_final: 0.8762 (mt) REVERT: N 39 LYS cc_start: 0.8052 (mttp) cc_final: 0.7852 (mttp) REVERT: N 111 GLU cc_start: 0.8400 (tm-30) cc_final: 0.8030 (tm-30) REVERT: O 38 GLU cc_start: 0.8387 (tm-30) cc_final: 0.8024 (tm-30) REVERT: P 111 GLU cc_start: 0.8330 (tp30) cc_final: 0.7949 (tp30) REVERT: Q 39 LYS cc_start: 0.8250 (mptt) cc_final: 0.7685 (mptt) outliers start: 750 outliers final: 479 residues processed: 1738 average time/residue: 1.0935 time to fit residues: 3389.0598 Evaluate side-chains 1606 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 1066 time to evaluate : 10.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 233 GLU Chi-restraints excluded: chain S residue 285 TYR Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 342 GLN Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 360 MET Chi-restraints excluded: chain S residue 380 MET Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 523 LYS Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 210 MET Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 246 CYS Chi-restraints excluded: chain T residue 271 VAL Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 341 LEU Chi-restraints excluded: chain T residue 343 ILE Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 456 THR Chi-restraints excluded: chain T residue 524 SER Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 128 VAL Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 214 MET Chi-restraints excluded: chain U residue 224 MET Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 420 PHE Chi-restraints excluded: chain U residue 457 THR Chi-restraints excluded: chain U residue 465 GLN Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 64 LEU Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 271 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 342 GLN Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 473 VAL Chi-restraints excluded: chain V residue 523 LYS Chi-restraints excluded: chain V residue 524 SER Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 180 ASN Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 285 TYR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 348 ILE Chi-restraints excluded: chain W residue 355 LEU Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 456 THR Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 93 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 233 GLU Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 342 GLN Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 360 MET Chi-restraints excluded: chain X residue 380 MET Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 134 THR Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 163 ILE Chi-restraints excluded: chain Y residue 210 MET Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 228 CYS Chi-restraints excluded: chain Y residue 246 CYS Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 341 LEU Chi-restraints excluded: chain Y residue 348 ILE Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Y residue 422 ARG Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 52 LEU Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 420 PHE Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 79 MET Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 210 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 246 CYS Chi-restraints excluded: chain a residue 271 VAL Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 343 ILE Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 456 THR Chi-restraints excluded: chain b residue 64 LEU Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 271 VAL Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 514 GLN Chi-restraints excluded: chain b residue 523 LYS Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 131 MET Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 282 GLU Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 348 ILE Chi-restraints excluded: chain c residue 355 LEU Chi-restraints excluded: chain c residue 365 ILE Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 456 THR Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 12 GLN Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 134 THR Chi-restraints excluded: chain d residue 147 HIS Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 163 ILE Chi-restraints excluded: chain d residue 210 MET Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 228 CYS Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 246 CYS Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 340 ASP Chi-restraints excluded: chain d residue 348 ILE Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 407 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 422 ARG Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 82 GLN Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 791 GLN Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 298 HIS Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 350 LEU Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 436 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 527 ILE Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 789 ARG Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 217 ASP Chi-restraints excluded: chain C residue 242 VAL Chi-restraints excluded: chain C residue 260 ILE Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 287 VAL Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 390 ILE Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 492 SER Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 649 VAL Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 726 ASN Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain C residue 796 GLU Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 122 ILE Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 468 ASP Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 680 VAL Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 767 VAL Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 4 ILE Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 167 LEU Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 436 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 658 THR Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain E residue 806 LEU Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 260 ILE Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 287 VAL Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 390 ILE Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 784 SER Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 46 THR Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 140 GLN Chi-restraints excluded: chain I residue 184 ASN Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain J residue 193 ILE Chi-restraints excluded: chain K residue 57 ASP Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 104 ASN Chi-restraints excluded: chain L residue 32 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 176 HIS Chi-restraints excluded: chain q residue 9 ASP Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain r residue 96 ASP Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 140 GLN Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 96 ASP Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain t residue 193 ILE Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 104 ASN Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 35 GLN Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain e residue 7 ILE Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 122 ILE Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 166 LEU Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 11 ASN Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain h residue 163 THR Chi-restraints excluded: chain h residue 171 VAL Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 1 MET Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 122 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 28 GLU Chi-restraints excluded: chain m residue 120 ILE Chi-restraints excluded: chain m residue 122 ILE Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 122 ILE Chi-restraints excluded: chain n residue 130 THR Chi-restraints excluded: chain n residue 135 ARG Chi-restraints excluded: chain n residue 166 LEU Chi-restraints excluded: chain n residue 167 ASN Chi-restraints excluded: chain n residue 171 VAL Chi-restraints excluded: chain n residue 189 LEU Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 7 ILE Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 122 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 147 ASP Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 166 LEU Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 98 LEU Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 170 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1547 optimal weight: 20.0000 chunk 1177 optimal weight: 0.5980 chunk 813 optimal weight: 6.9990 chunk 173 optimal weight: 8.9990 chunk 747 optimal weight: 0.0870 chunk 1051 optimal weight: 1.9990 chunk 1572 optimal weight: 0.9990 chunk 1664 optimal weight: 30.0000 chunk 821 optimal weight: 4.9990 chunk 1490 optimal weight: 10.0000 chunk 448 optimal weight: 0.0060 overall best weight: 0.7378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 243 HIS S 469 GLN T 362 ASN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 243 HIS V 362 ASN V 529 GLN V 533 ASN X 243 HIS X 283 ASN X 469 GLN ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 243 HIS ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 362 ASN b 529 GLN b 533 ASN c 366 GLN ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 GLN A 726 ASN B 50 HIS B 84 ASN B 539 GLN C 726 ASN D 84 ASN D 726 ASN ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 50 HIS E 84 ASN E 539 GLN ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 HIS ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 182 HIS ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 182 HIS ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 5 GLN O 35 ASN ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 146 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7991 moved from start: 0.1414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.064 136446 Z= 0.147 Angle : 0.542 11.605 185016 Z= 0.287 Chirality : 0.042 0.265 21618 Planarity : 0.003 0.063 24300 Dihedral : 4.628 52.884 18732 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.15 % Allowed : 4.94 % Favored : 94.91 % Rotamer: Outliers : 3.81 % Allowed : 25.10 % Favored : 71.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.53 (0.07), residues: 17340 helix: 2.22 (0.07), residues: 5160 sheet: 0.09 (0.10), residues: 3216 loop : -0.67 (0.07), residues: 8964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP D 798 HIS 0.011 0.001 HIS q 182 PHE 0.020 0.001 PHE i 36 TYR 0.042 0.001 TYR S 392 ARG 0.009 0.000 ARG T 130 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1783 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 562 poor density : 1221 time to evaluate : 11.105 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 92 GLU cc_start: 0.7970 (mp0) cc_final: 0.7652 (mp0) REVERT: S 149 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8207 (mm) REVERT: S 178 MET cc_start: 0.9033 (tpp) cc_final: 0.8759 (ttt) REVERT: S 233 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7868 (pt0) REVERT: S 357 PHE cc_start: 0.8355 (OUTLIER) cc_final: 0.7595 (m-80) REVERT: S 379 TYR cc_start: 0.3404 (OUTLIER) cc_final: 0.3141 (m-80) REVERT: S 563 GLU cc_start: -0.0694 (OUTLIER) cc_final: -0.1972 (tm-30) REVERT: T 11 ARG cc_start: 0.7146 (mtt-85) cc_final: 0.5774 (mtt-85) REVERT: T 117 PHE cc_start: 0.7673 (m-10) cc_final: 0.7429 (m-10) REVERT: T 131 MET cc_start: 0.9257 (tmm) cc_final: 0.8933 (tmm) REVERT: T 357 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8298 (t80) REVERT: T 416 LYS cc_start: 0.8365 (ttmt) cc_final: 0.8122 (ttmt) REVERT: T 434 LYS cc_start: 0.4688 (tmtt) cc_final: 0.4446 (tmtt) REVERT: U 131 MET cc_start: 0.9490 (tmm) cc_final: 0.8789 (tmm) REVERT: U 379 TYR cc_start: 0.4516 (OUTLIER) cc_final: 0.4199 (m-80) REVERT: U 473 VAL cc_start: -0.4642 (OUTLIER) cc_final: -0.4846 (t) REVERT: V 1 MET cc_start: 0.5216 (ptp) cc_final: 0.4752 (ptp) REVERT: V 131 MET cc_start: 0.8979 (tmm) cc_final: 0.8682 (tmm) REVERT: V 188 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7116 (tt0) REVERT: V 189 GLU cc_start: 0.8132 (OUTLIER) cc_final: 0.7726 (tm-30) REVERT: V 360 MET cc_start: 0.7908 (ppp) cc_final: 0.7699 (ppp) REVERT: V 473 VAL cc_start: -0.3960 (OUTLIER) cc_final: -0.4203 (t) REVERT: V 563 GLU cc_start: -0.0491 (OUTLIER) cc_final: -0.1753 (tt0) REVERT: W 98 GLU cc_start: 0.7939 (tt0) cc_final: 0.7292 (tt0) REVERT: W 129 MET cc_start: 0.8175 (ttm) cc_final: 0.7860 (tpp) REVERT: W 131 MET cc_start: 0.9017 (OUTLIER) cc_final: 0.8576 (tmm) REVERT: W 282 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7385 (tm-30) REVERT: X 11 ARG cc_start: 0.4370 (mtt180) cc_final: 0.3666 (mtt180) REVERT: X 149 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8175 (mm) REVERT: X 178 MET cc_start: 0.9132 (tpp) cc_final: 0.8926 (ttt) REVERT: X 283 ASN cc_start: 0.8196 (OUTLIER) cc_final: 0.7851 (t0) REVERT: X 357 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.7614 (m-80) REVERT: X 379 TYR cc_start: 0.3452 (OUTLIER) cc_final: 0.3139 (m-80) REVERT: X 563 GLU cc_start: -0.0728 (OUTLIER) cc_final: -0.1945 (tm-30) REVERT: Y 131 MET cc_start: 0.8940 (tmm) cc_final: 0.8520 (tmm) REVERT: Y 214 MET cc_start: 0.7078 (mmt) cc_final: 0.6716 (mmt) REVERT: Y 340 ASP cc_start: 0.8171 (m-30) cc_final: 0.7148 (t0) REVERT: Y 357 PHE cc_start: 0.8424 (OUTLIER) cc_final: 0.7724 (t80) REVERT: Y 360 MET cc_start: 0.8136 (tmm) cc_final: 0.7636 (tmm) REVERT: Z 131 MET cc_start: 0.9529 (tmm) cc_final: 0.8715 (tmm) REVERT: Z 379 TYR cc_start: 0.4518 (OUTLIER) cc_final: 0.4174 (m-80) REVERT: Z 420 PHE cc_start: 0.7289 (OUTLIER) cc_final: 0.7071 (m-80) REVERT: Z 434 LYS cc_start: 0.5612 (tmtt) cc_final: 0.5264 (tmtt) REVERT: Z 473 VAL cc_start: -0.4668 (OUTLIER) cc_final: -0.4884 (t) REVERT: a 11 ARG cc_start: 0.7449 (mtt-85) cc_final: 0.6346 (mtt-85) REVERT: a 117 PHE cc_start: 0.7650 (m-10) cc_final: 0.7437 (m-10) REVERT: a 131 MET cc_start: 0.9319 (tmm) cc_final: 0.9036 (tmm) REVERT: a 357 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.8034 (t80) REVERT: b 1 MET cc_start: 0.4672 (ptp) cc_final: 0.4402 (ptp) REVERT: b 65 ASP cc_start: 0.8341 (t0) cc_final: 0.8116 (t0) REVERT: b 79 MET cc_start: 0.8787 (tpt) cc_final: 0.8468 (tpt) REVERT: b 131 MET cc_start: 0.9100 (tmm) cc_final: 0.8785 (tmm) REVERT: b 360 MET cc_start: 0.7877 (ppp) cc_final: 0.7589 (ppp) REVERT: b 407 LEU cc_start: 0.9067 (tt) cc_final: 0.8856 (tt) REVERT: b 563 GLU cc_start: -0.0491 (OUTLIER) cc_final: -0.1762 (tt0) REVERT: c 98 GLU cc_start: 0.7313 (mt-10) cc_final: 0.6988 (pt0) REVERT: c 129 MET cc_start: 0.8171 (ttm) cc_final: 0.7866 (tpp) REVERT: c 131 MET cc_start: 0.8958 (OUTLIER) cc_final: 0.8618 (tmm) REVERT: c 282 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7276 (tp30) REVERT: d 131 MET cc_start: 0.8932 (tmm) cc_final: 0.8493 (tmm) REVERT: d 340 ASP cc_start: 0.8163 (m-30) cc_final: 0.7107 (t0) REVERT: d 357 PHE cc_start: 0.8306 (OUTLIER) cc_final: 0.7663 (t80) REVERT: d 519 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7528 (pp20) REVERT: A 132 GLU cc_start: 0.7419 (tm-30) cc_final: 0.7130 (tm-30) REVERT: A 174 VAL cc_start: 0.5548 (OUTLIER) cc_final: 0.5175 (t) REVERT: A 452 ASP cc_start: 0.8098 (t0) cc_final: 0.7691 (t0) REVERT: A 512 GLU cc_start: 0.8330 (pm20) cc_final: 0.7969 (pm20) REVERT: A 789 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.7540 (ptm160) REVERT: B 84 ASN cc_start: 0.7882 (OUTLIER) cc_final: 0.7512 (t0) REVERT: B 238 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8464 (mp) REVERT: B 475 TYR cc_start: 0.7693 (OUTLIER) cc_final: 0.7048 (p90) REVERT: B 789 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.8349 (ptp-170) REVERT: C 151 MET cc_start: 0.6869 (OUTLIER) cc_final: 0.6326 (ptt) REVERT: C 213 ARG cc_start: 0.5334 (OUTLIER) cc_final: 0.4751 (mtp85) REVERT: C 475 TYR cc_start: 0.8521 (OUTLIER) cc_final: 0.6816 (p90) REVERT: C 697 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: C 726 ASN cc_start: 0.9117 (OUTLIER) cc_final: 0.8890 (t0) REVERT: C 789 ARG cc_start: 0.8596 (OUTLIER) cc_final: 0.7835 (ptm160) REVERT: C 791 GLN cc_start: 0.8416 (OUTLIER) cc_final: 0.7880 (mm110) REVERT: D 435 LYS cc_start: 0.9066 (mptt) cc_final: 0.8774 (mttp) REVERT: D 452 ASP cc_start: 0.8236 (t0) cc_final: 0.7596 (t0) REVERT: D 512 GLU cc_start: 0.8290 (pm20) cc_final: 0.8022 (pm20) REVERT: E 84 ASN cc_start: 0.7872 (OUTLIER) cc_final: 0.7510 (t0) REVERT: E 238 ILE cc_start: 0.8429 (OUTLIER) cc_final: 0.8160 (mp) REVERT: E 305 MET cc_start: 0.8547 (mmm) cc_final: 0.8226 (mmm) REVERT: E 475 TYR cc_start: 0.7675 (OUTLIER) cc_final: 0.7043 (p90) REVERT: E 608 LEU cc_start: 0.8551 (OUTLIER) cc_final: 0.8343 (tt) REVERT: E 789 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8285 (ptp-170) REVERT: F 213 ARG cc_start: 0.5298 (OUTLIER) cc_final: 0.4740 (mtp85) REVERT: F 475 TYR cc_start: 0.8486 (OUTLIER) cc_final: 0.6722 (p90) REVERT: F 697 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7624 (pm20) REVERT: F 789 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.7686 (ptm160) REVERT: H 59 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7609 (pp20) REVERT: J 86 TYR cc_start: 0.9176 (m-10) cc_final: 0.8913 (m-10) REVERT: K 20 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7123 (tm-30) REVERT: L 163 ARG cc_start: 0.8821 (OUTLIER) cc_final: 0.7948 (ttm-80) REVERT: L 168 GLU cc_start: 0.8814 (tm-30) cc_final: 0.8583 (tm-30) REVERT: r 59 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7675 (pp20) REVERT: s 17 MET cc_start: 0.9100 (ttm) cc_final: 0.8680 (ttp) REVERT: t 86 TYR cc_start: 0.9201 (m-10) cc_final: 0.8952 (m-10) REVERT: t 118 THR cc_start: 0.9308 (OUTLIER) cc_final: 0.8943 (p) REVERT: t 190 ASN cc_start: 0.7522 (p0) cc_final: 0.7239 (t0) REVERT: u 20 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7768 (tm-30) REVERT: v 17 MET cc_start: 0.8269 (ttp) cc_final: 0.8063 (ttp) REVERT: v 61 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8668 (tptp) REVERT: v 163 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8113 (ttm-80) REVERT: v 168 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8678 (tm-30) REVERT: e 135 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7596 (ttp-110) REVERT: g 38 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7291 (tm-30) REVERT: h 17 GLU cc_start: 0.7962 (mp0) cc_final: 0.7753 (mp0) REVERT: j 111 GLU cc_start: 0.8315 (tm-30) cc_final: 0.7928 (tm-30) REVERT: l 38 GLU cc_start: 0.8251 (tm-30) cc_final: 0.7810 (tm-30) REVERT: k 38 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7738 (tm-30) REVERT: k 68 ASP cc_start: 0.7798 (OUTLIER) cc_final: 0.7522 (p0) REVERT: m 38 GLU cc_start: 0.8272 (tm-30) cc_final: 0.7698 (tm-30) REVERT: m 144 ASN cc_start: 0.7568 (t0) cc_final: 0.7073 (t0) REVERT: m 151 LYS cc_start: 0.5366 (mmtt) cc_final: 0.4428 (ptmm) REVERT: m 156 ARG cc_start: 0.6146 (ppt170) cc_final: 0.4671 (ppt170) REVERT: m 169 THR cc_start: -0.2964 (OUTLIER) cc_final: -0.3311 (m) REVERT: n 31 LYS cc_start: 0.8578 (mmmt) cc_final: 0.8098 (mmtm) REVERT: n 131 LEU cc_start: 0.8684 (tp) cc_final: 0.8395 (mt) REVERT: n 135 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.7487 (ttp-110) REVERT: p 17 GLU cc_start: 0.8312 (pm20) cc_final: 0.8085 (pm20) REVERT: p 38 GLU cc_start: 0.7872 (tm-30) cc_final: 0.7433 (tm-30) REVERT: N 111 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7799 (tm-30) REVERT: O 38 GLU cc_start: 0.8304 (tm-30) cc_final: 0.7892 (tm-30) REVERT: P 111 GLU cc_start: 0.8290 (tp30) cc_final: 0.8073 (tp30) REVERT: Q 68 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7267 (p0) REVERT: R 98 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8526 (mt) outliers start: 562 outliers final: 323 residues processed: 1673 average time/residue: 1.0775 time to fit residues: 3210.1744 Evaluate side-chains 1482 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1095 time to evaluate : 10.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 52 LEU Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 233 GLU Chi-restraints excluded: chain S residue 285 TYR Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 313 LEU Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 523 LYS Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 246 CYS Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 524 SER Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 214 MET Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 313 LEU Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 457 THR Chi-restraints excluded: chain U residue 473 VAL Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 246 CYS Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 473 VAL Chi-restraints excluded: chain V residue 523 LYS Chi-restraints excluded: chain V residue 549 ILE Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 393 SER Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 52 LEU Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 283 ASN Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 147 HIS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 210 MET Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 341 LEU Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 420 PHE Chi-restraints excluded: chain Z residue 457 THR Chi-restraints excluded: chain Z residue 473 VAL Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 430 LEU Chi-restraints excluded: chain a residue 524 SER Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 246 CYS Chi-restraints excluded: chain b residue 379 TYR Chi-restraints excluded: chain b residue 523 LYS Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 131 MET Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 282 GLU Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 365 ILE Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 147 HIS Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 210 MET Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 729 MET Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 789 ARG Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 84 ASN Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 436 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 527 ILE Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 789 ARG Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 242 VAL Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 726 ASN Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 789 ARG Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 84 ASN Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 436 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 626 MET Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 789 ARG Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain G residue 183 LEU Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain L residue 35 GLN Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain q residue 183 LEU Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain v residue 182 HIS Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 166 LEU Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 93 LEU Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 11 ASN Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain h residue 163 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 133 SER Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 58 LYS Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 117 LYS Chi-restraints excluded: chain m residue 117 LYS Chi-restraints excluded: chain m residue 120 ILE Chi-restraints excluded: chain m residue 122 ILE Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 122 ILE Chi-restraints excluded: chain n residue 135 ARG Chi-restraints excluded: chain n residue 189 LEU Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 122 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 5 GLN Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 5 GLN Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 166 LEU Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 98 LEU Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1386 optimal weight: 5.9990 chunk 944 optimal weight: 9.9990 chunk 24 optimal weight: 9.9990 chunk 1239 optimal weight: 3.9990 chunk 686 optimal weight: 20.0000 chunk 1420 optimal weight: 6.9990 chunk 1150 optimal weight: 4.9990 chunk 1 optimal weight: 8.9990 chunk 849 optimal weight: 30.0000 chunk 1494 optimal weight: 8.9990 chunk 420 optimal weight: 0.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 91 ASN T 500 GLN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 12 GLN ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 91 ASN X 283 ASN X 533 ASN ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 283 ASN Z 533 ASN a 500 GLN ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 12 GLN c 366 GLN ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 GLN B 84 ASN ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 84 ASN ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 HIS ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 182 HIS L 35 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 182 HIS ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 167 ASN ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 167 ASN ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8090 moved from start: 0.1693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 136446 Z= 0.311 Angle : 0.624 13.433 185016 Z= 0.332 Chirality : 0.044 0.325 21618 Planarity : 0.004 0.063 24300 Dihedral : 4.891 54.571 18728 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.55 % Favored : 93.27 % Rotamer: Outliers : 5.46 % Allowed : 24.54 % Favored : 70.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.07), residues: 17340 helix: 2.11 (0.07), residues: 5112 sheet: -0.08 (0.09), residues: 3426 loop : -0.82 (0.07), residues: 8802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP D 798 HIS 0.012 0.001 HIS K 182 PHE 0.021 0.002 PHE P 36 TYR 0.045 0.002 TYR Z 392 ARG 0.008 0.000 ARG T 130 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1924 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 806 poor density : 1118 time to evaluate : 11.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 178 MET cc_start: 0.9082 (tpp) cc_final: 0.8810 (ttm) REVERT: S 357 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.7569 (m-80) REVERT: S 379 TYR cc_start: 0.3775 (OUTLIER) cc_final: 0.3355 (m-80) REVERT: S 563 GLU cc_start: -0.0712 (OUTLIER) cc_final: -0.1926 (tm-30) REVERT: T 11 ARG cc_start: 0.7512 (mtt-85) cc_final: 0.5806 (mtt-85) REVERT: T 117 PHE cc_start: 0.7723 (m-10) cc_final: 0.7472 (m-10) REVERT: T 131 MET cc_start: 0.9273 (tmm) cc_final: 0.8917 (tmm) REVERT: T 233 GLU cc_start: 0.7973 (pt0) cc_final: 0.7696 (pt0) REVERT: T 273 GLN cc_start: 0.8352 (OUTLIER) cc_final: 0.8053 (mm-40) REVERT: T 357 PHE cc_start: 0.8681 (OUTLIER) cc_final: 0.8075 (t80) REVERT: U 131 MET cc_start: 0.9346 (tmm) cc_final: 0.8725 (tmm) REVERT: U 379 TYR cc_start: 0.4770 (OUTLIER) cc_final: 0.4379 (m-80) REVERT: V 131 MET cc_start: 0.9104 (tmm) cc_final: 0.8812 (tmm) REVERT: V 360 MET cc_start: 0.8238 (ppp) cc_final: 0.7898 (ppp) REVERT: V 420 PHE cc_start: 0.7191 (OUTLIER) cc_final: 0.6072 (m-80) REVERT: V 519 GLU cc_start: 0.6293 (OUTLIER) cc_final: 0.5922 (pp20) REVERT: V 563 GLU cc_start: -0.0404 (OUTLIER) cc_final: -0.1699 (tt0) REVERT: W 64 LEU cc_start: 0.7056 (pt) cc_final: 0.6748 (mp) REVERT: W 98 GLU cc_start: 0.7973 (tt0) cc_final: 0.7559 (tt0) REVERT: W 131 MET cc_start: 0.9111 (OUTLIER) cc_final: 0.8639 (tmm) REVERT: W 273 GLN cc_start: 0.8495 (OUTLIER) cc_final: 0.8275 (mm-40) REVERT: W 282 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7394 (tm-30) REVERT: W 285 TYR cc_start: 0.8724 (OUTLIER) cc_final: 0.8366 (m-80) REVERT: W 527 MET cc_start: 0.6755 (ptp) cc_final: 0.6519 (ptp) REVERT: W 561 LEU cc_start: 0.4063 (OUTLIER) cc_final: 0.3535 (tp) REVERT: X 131 MET cc_start: 0.9071 (tmm) cc_final: 0.8726 (tmm) REVERT: X 178 MET cc_start: 0.9218 (tpp) cc_final: 0.8998 (ttt) REVERT: X 283 ASN cc_start: 0.8229 (OUTLIER) cc_final: 0.8020 (t0) REVERT: X 313 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9075 (mp) REVERT: X 357 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.7584 (m-80) REVERT: X 379 TYR cc_start: 0.3755 (OUTLIER) cc_final: 0.3322 (m-80) REVERT: X 563 GLU cc_start: -0.0713 (OUTLIER) cc_final: -0.1920 (tm-30) REVERT: Y 131 MET cc_start: 0.8956 (tmm) cc_final: 0.8533 (tmm) REVERT: Y 214 MET cc_start: 0.7464 (mmt) cc_final: 0.7024 (mmt) REVERT: Y 290 GLU cc_start: 0.8617 (tp30) cc_final: 0.8120 (tp30) REVERT: Y 340 ASP cc_start: 0.8300 (OUTLIER) cc_final: 0.7245 (t0) REVERT: Y 357 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.7779 (t80) REVERT: Y 360 MET cc_start: 0.8147 (tmm) cc_final: 0.7903 (tmm) REVERT: Z 131 MET cc_start: 0.9484 (tmm) cc_final: 0.8838 (tmm) REVERT: Z 379 TYR cc_start: 0.4782 (OUTLIER) cc_final: 0.4382 (m-80) REVERT: Z 493 LYS cc_start: 0.2594 (OUTLIER) cc_final: 0.2221 (pttp) REVERT: a 1 MET cc_start: 0.6586 (ptm) cc_final: 0.6145 (ptt) REVERT: a 117 PHE cc_start: 0.7695 (m-10) cc_final: 0.7476 (m-10) REVERT: a 131 MET cc_start: 0.9272 (tmm) cc_final: 0.9000 (tmm) REVERT: a 282 GLU cc_start: 0.8270 (tm-30) cc_final: 0.8013 (tm-30) REVERT: a 357 PHE cc_start: 0.8694 (OUTLIER) cc_final: 0.8139 (t80) REVERT: a 416 LYS cc_start: 0.8551 (ttmt) cc_final: 0.8285 (ttmt) REVERT: a 434 LYS cc_start: 0.4595 (tmtt) cc_final: 0.4389 (tmtt) REVERT: a 523 LYS cc_start: 0.7246 (OUTLIER) cc_final: 0.6823 (pttt) REVERT: b 1 MET cc_start: 0.5041 (ptp) cc_final: 0.4680 (ptp) REVERT: b 79 MET cc_start: 0.8885 (tpt) cc_final: 0.8580 (tpt) REVERT: b 131 MET cc_start: 0.9174 (tmm) cc_final: 0.8679 (tmm) REVERT: b 225 ASP cc_start: 0.8646 (OUTLIER) cc_final: 0.8054 (m-30) REVERT: b 360 MET cc_start: 0.8171 (ppp) cc_final: 0.7733 (ppp) REVERT: b 465 GLN cc_start: 0.5564 (OUTLIER) cc_final: 0.5347 (mp10) REVERT: b 563 GLU cc_start: -0.0457 (OUTLIER) cc_final: -0.1720 (tt0) REVERT: c 1 MET cc_start: 0.6574 (ptp) cc_final: 0.4952 (mpp) REVERT: c 98 GLU cc_start: 0.7352 (mt-10) cc_final: 0.7078 (pt0) REVERT: c 131 MET cc_start: 0.9051 (tmm) cc_final: 0.8680 (tmm) REVERT: c 273 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.8249 (mm-40) REVERT: c 561 LEU cc_start: 0.4074 (OUTLIER) cc_final: 0.3770 (tp) REVERT: d 113 MET cc_start: 0.8132 (mmp) cc_final: 0.7748 (mmt) REVERT: d 131 MET cc_start: 0.8951 (tmm) cc_final: 0.8541 (tmm) REVERT: d 357 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.7898 (t80) REVERT: d 519 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7445 (pp20) REVERT: A 132 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7375 (tm-30) REVERT: A 174 VAL cc_start: 0.5676 (OUTLIER) cc_final: 0.5347 (t) REVERT: A 452 ASP cc_start: 0.8151 (t0) cc_final: 0.7757 (t0) REVERT: A 475 TYR cc_start: 0.8706 (OUTLIER) cc_final: 0.8124 (p90) REVERT: A 512 GLU cc_start: 0.8363 (pm20) cc_final: 0.8073 (pm20) REVERT: B 1 MET cc_start: 0.4986 (tmm) cc_final: 0.3857 (ttp) REVERT: B 82 GLN cc_start: 0.8726 (OUTLIER) cc_final: 0.7590 (pm20) REVERT: B 197 LEU cc_start: 0.7654 (mm) cc_final: 0.7201 (tt) REVERT: B 238 ILE cc_start: 0.8484 (OUTLIER) cc_final: 0.8195 (mp) REVERT: B 475 TYR cc_start: 0.8040 (OUTLIER) cc_final: 0.7194 (p90) REVERT: C 151 MET cc_start: 0.6923 (OUTLIER) cc_final: 0.6365 (ptt) REVERT: C 213 ARG cc_start: 0.5388 (OUTLIER) cc_final: 0.4815 (mtp85) REVERT: C 350 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8755 (tt) REVERT: C 475 TYR cc_start: 0.8578 (OUTLIER) cc_final: 0.7139 (p90) REVERT: C 697 GLU cc_start: 0.8258 (OUTLIER) cc_final: 0.7529 (pm20) REVERT: C 791 GLN cc_start: 0.8567 (OUTLIER) cc_final: 0.7839 (mm110) REVERT: D 197 LEU cc_start: 0.7056 (mm) cc_final: 0.6811 (tp) REVERT: D 435 LYS cc_start: 0.9139 (mptt) cc_final: 0.8927 (mttp) REVERT: D 452 ASP cc_start: 0.8282 (t0) cc_final: 0.7661 (t0) REVERT: E 82 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.7697 (pm20) REVERT: E 305 MET cc_start: 0.8815 (mmm) cc_final: 0.8421 (mmm) REVERT: E 475 TYR cc_start: 0.8022 (OUTLIER) cc_final: 0.7176 (p90) REVERT: E 608 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8404 (tt) REVERT: E 789 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.8255 (ptp-170) REVERT: F 213 ARG cc_start: 0.5369 (OUTLIER) cc_final: 0.4805 (mtp85) REVERT: F 350 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8751 (tt) REVERT: F 475 TYR cc_start: 0.8597 (OUTLIER) cc_final: 0.7112 (p90) REVERT: F 626 MET cc_start: 0.8808 (mmm) cc_final: 0.8471 (ttm) REVERT: F 697 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7367 (pm20) REVERT: F 789 ARG cc_start: 0.8612 (OUTLIER) cc_final: 0.7818 (ptm160) REVERT: G 29 GLN cc_start: 0.6619 (mm110) cc_final: 0.6352 (tm-30) REVERT: H 59 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7635 (pp20) REVERT: I 40 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8367 (mp) REVERT: J 61 LYS cc_start: 0.9161 (OUTLIER) cc_final: 0.8946 (tptm) REVERT: K 20 GLU cc_start: 0.8045 (OUTLIER) cc_final: 0.7720 (tm-30) REVERT: r 59 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7737 (pp20) REVERT: s 40 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8353 (mp) REVERT: u 20 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7784 (tm-30) REVERT: u 82 ASP cc_start: 0.8364 (t0) cc_final: 0.7626 (t0) REVERT: v 17 MET cc_start: 0.8368 (ttp) cc_final: 0.8049 (ttp) REVERT: v 61 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8673 (tptp) REVERT: v 163 ARG cc_start: 0.8855 (OUTLIER) cc_final: 0.8298 (ttm-80) REVERT: v 176 HIS cc_start: 0.7677 (OUTLIER) cc_final: 0.7283 (m90) REVERT: e 131 LEU cc_start: 0.8960 (mt) cc_final: 0.8735 (mm) REVERT: g 38 GLU cc_start: 0.8059 (tm-30) cc_final: 0.7469 (tm-30) REVERT: g 169 THR cc_start: -0.0442 (OUTLIER) cc_final: -0.0845 (m) REVERT: h 17 GLU cc_start: 0.8264 (mp0) cc_final: 0.8029 (mp0) REVERT: h 31 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8463 (mmtm) REVERT: h 71 ARG cc_start: 0.8027 (OUTLIER) cc_final: 0.7710 (ptt-90) REVERT: j 111 GLU cc_start: 0.8386 (tm-30) cc_final: 0.7988 (tm-30) REVERT: l 38 GLU cc_start: 0.8367 (tm-30) cc_final: 0.7891 (tm-30) REVERT: k 38 GLU cc_start: 0.8072 (tm-30) cc_final: 0.7668 (tm-30) REVERT: m 38 GLU cc_start: 0.8259 (tm-30) cc_final: 0.7646 (tm-30) REVERT: m 144 ASN cc_start: 0.8041 (t0) cc_final: 0.7829 (t0) REVERT: m 151 LYS cc_start: 0.5656 (mmtt) cc_final: 0.4780 (ptmm) REVERT: m 156 ARG cc_start: 0.6395 (ppt170) cc_final: 0.4823 (ppt170) REVERT: m 169 THR cc_start: -0.2797 (OUTLIER) cc_final: -0.3183 (m) REVERT: p 38 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7419 (tm-30) REVERT: N 111 GLU cc_start: 0.8215 (tm-30) cc_final: 0.7934 (tm-30) REVERT: O 38 GLU cc_start: 0.8393 (tm-30) cc_final: 0.7934 (tm-30) REVERT: O 151 LYS cc_start: 0.4319 (tptt) cc_final: 0.3946 (ttpp) REVERT: P 111 GLU cc_start: 0.8400 (tp30) cc_final: 0.8005 (tp30) REVERT: Q 39 LYS cc_start: 0.8709 (mmtm) cc_final: 0.8364 (mmtt) REVERT: Q 68 ASP cc_start: 0.7766 (OUTLIER) cc_final: 0.7332 (p0) REVERT: R 151 LYS cc_start: 0.3262 (tptt) cc_final: 0.2823 (ptmm) outliers start: 806 outliers final: 572 residues processed: 1763 average time/residue: 1.0853 time to fit residues: 3436.5395 Evaluate side-chains 1682 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 638 poor density : 1044 time to evaluate : 10.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 224 MET Chi-restraints excluded: chain S residue 238 GLU Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 360 MET Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 380 MET Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 45 SER Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 76 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 210 MET Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 271 VAL Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 341 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 430 LEU Chi-restraints excluded: chain T residue 456 THR Chi-restraints excluded: chain T residue 524 SER Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 214 MET Chi-restraints excluded: chain U residue 224 MET Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 147 HIS Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 224 MET Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 342 GLN Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 401 LEU Chi-restraints excluded: chain V residue 420 PHE Chi-restraints excluded: chain V residue 519 GLU Chi-restraints excluded: chain V residue 523 LYS Chi-restraints excluded: chain V residue 549 ILE Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 180 ASN Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 285 TYR Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 343 ILE Chi-restraints excluded: chain W residue 348 ILE Chi-restraints excluded: chain W residue 393 SER Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 410 ILE Chi-restraints excluded: chain W residue 456 THR Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 93 HIS Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 238 GLU Chi-restraints excluded: chain X residue 283 ASN Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 360 MET Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 380 MET Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 154 VAL Chi-restraints excluded: chain Y residue 163 ILE Chi-restraints excluded: chain Y residue 210 MET Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 228 CYS Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 246 CYS Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 340 ASP Chi-restraints excluded: chain Y residue 341 LEU Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 214 MET Chi-restraints excluded: chain Z residue 224 MET Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 493 LYS Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 45 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 210 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 271 VAL Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 360 MET Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 430 LEU Chi-restraints excluded: chain a residue 456 THR Chi-restraints excluded: chain a residue 523 LYS Chi-restraints excluded: chain a residue 524 SER Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 147 HIS Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 225 ASP Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 401 LEU Chi-restraints excluded: chain b residue 465 GLN Chi-restraints excluded: chain b residue 523 LYS Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 85 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 343 ILE Chi-restraints excluded: chain c residue 348 ILE Chi-restraints excluded: chain c residue 365 ILE Chi-restraints excluded: chain c residue 393 SER Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 410 ILE Chi-restraints excluded: chain c residue 456 THR Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 163 ILE Chi-restraints excluded: chain d residue 210 MET Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 246 CYS Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 348 ILE Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 407 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 422 ARG Chi-restraints excluded: chain d residue 456 THR Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 242 VAL Chi-restraints excluded: chain A residue 260 ILE Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 475 TYR Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 680 VAL Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 729 MET Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 48 MET Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 84 ASN Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 217 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 298 HIS Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 436 THR Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain B residue 796 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 217 ASP Chi-restraints excluded: chain C residue 242 VAL Chi-restraints excluded: chain C residue 260 ILE Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 390 ILE Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 122 ILE Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 260 ILE Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 468 ASP Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 575 LEU Chi-restraints excluded: chain D residue 680 VAL Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 82 GLN Chi-restraints excluded: chain E residue 84 ASN Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 214 ILE Chi-restraints excluded: chain E residue 217 ASP Chi-restraints excluded: chain E residue 241 THR Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 298 HIS Chi-restraints excluded: chain E residue 332 THR Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 443 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 217 ASP Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 260 ILE Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 390 ILE Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 638 PHE Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 784 SER Chi-restraints excluded: chain F residue 789 ARG Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 46 THR Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain H residue 133 ILE Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 56 THR Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 140 GLN Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 115 ASP Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 57 ASP Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 104 ASN Chi-restraints excluded: chain L residue 32 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain q residue 9 ASP Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain r residue 96 ASP Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain s residue 40 LEU Chi-restraints excluded: chain s residue 57 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 176 HIS Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 96 ASP Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 91 VAL Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 104 ASN Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain v residue 176 HIS Chi-restraints excluded: chain e residue 7 ILE Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 122 ILE Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 166 LEU Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 43 THR Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain g residue 19 THR Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 169 THR Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 11 ASN Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain h residue 163 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 58 LYS Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 108 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 117 LYS Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 147 ASP Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 122 ILE Chi-restraints excluded: chain n residue 171 VAL Chi-restraints excluded: chain o residue 11 ASN Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 52 THR Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 7 ILE Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 122 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 147 ASP Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 108 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 166 LEU Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 19 THR Chi-restraints excluded: chain R residue 98 LEU Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 170 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 560 optimal weight: 4.9990 chunk 1498 optimal weight: 7.9990 chunk 329 optimal weight: 6.9990 chunk 977 optimal weight: 0.6980 chunk 410 optimal weight: 10.0000 chunk 1666 optimal weight: 9.9990 chunk 1383 optimal weight: 7.9990 chunk 771 optimal weight: 3.9990 chunk 138 optimal weight: 2.9990 chunk 551 optimal weight: 3.9990 chunk 874 optimal weight: 20.0000 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 469 GLN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 283 ASN ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 460 GLN Z 533 ASN ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 182 HIS v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 167 ASN ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.1844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 136446 Z= 0.241 Angle : 0.591 13.566 185016 Z= 0.313 Chirality : 0.043 0.285 21618 Planarity : 0.004 0.063 24300 Dihedral : 4.821 54.799 18728 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.20 % Allowed : 5.50 % Favored : 94.31 % Rotamer: Outliers : 4.97 % Allowed : 25.63 % Favored : 69.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.07), residues: 17340 helix: 2.08 (0.07), residues: 5172 sheet: -0.08 (0.09), residues: 3408 loop : -0.77 (0.07), residues: 8760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 798 HIS 0.013 0.001 HIS u 182 PHE 0.022 0.001 PHE P 36 TYR 0.045 0.001 TYR Z 392 ARG 0.007 0.000 ARG n 135 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1815 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 734 poor density : 1081 time to evaluate : 11.161 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 357 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.7703 (m-80) REVERT: S 379 TYR cc_start: 0.3745 (OUTLIER) cc_final: 0.3337 (m-80) REVERT: S 563 GLU cc_start: -0.0725 (OUTLIER) cc_final: -0.1924 (tm-30) REVERT: T 113 MET cc_start: 0.8440 (mmp) cc_final: 0.8220 (mmp) REVERT: T 117 PHE cc_start: 0.7710 (m-10) cc_final: 0.7461 (m-10) REVERT: T 131 MET cc_start: 0.9232 (tmm) cc_final: 0.8976 (tmm) REVERT: T 233 GLU cc_start: 0.7953 (pt0) cc_final: 0.7654 (pt0) REVERT: T 273 GLN cc_start: 0.8334 (OUTLIER) cc_final: 0.8019 (mm-40) REVERT: T 357 PHE cc_start: 0.8588 (OUTLIER) cc_final: 0.8239 (t80) REVERT: T 523 LYS cc_start: 0.7353 (OUTLIER) cc_final: 0.7005 (ptpt) REVERT: U 131 MET cc_start: 0.9377 (tmm) cc_final: 0.8675 (tmm) REVERT: U 147 HIS cc_start: 0.8919 (OUTLIER) cc_final: 0.7770 (t-90) REVERT: U 379 TYR cc_start: 0.4753 (OUTLIER) cc_final: 0.4390 (m-80) REVERT: U 493 LYS cc_start: 0.2881 (OUTLIER) cc_final: 0.2454 (pttp) REVERT: V 1 MET cc_start: 0.5347 (ptp) cc_final: 0.4911 (ptp) REVERT: V 93 HIS cc_start: 0.7389 (OUTLIER) cc_final: 0.7088 (m170) REVERT: V 131 MET cc_start: 0.9096 (OUTLIER) cc_final: 0.8698 (tmm) REVERT: V 188 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7589 (mm-30) REVERT: V 189 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7637 (tm-30) REVERT: V 357 PHE cc_start: 0.8262 (OUTLIER) cc_final: 0.6588 (t80) REVERT: V 360 MET cc_start: 0.8242 (ppp) cc_final: 0.7866 (ppp) REVERT: V 519 GLU cc_start: 0.6176 (OUTLIER) cc_final: 0.5830 (pp20) REVERT: V 563 GLU cc_start: -0.0160 (OUTLIER) cc_final: -0.1523 (tt0) REVERT: W 98 GLU cc_start: 0.7977 (tt0) cc_final: 0.7684 (tt0) REVERT: W 131 MET cc_start: 0.9085 (OUTLIER) cc_final: 0.8609 (tmm) REVERT: W 273 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8227 (mm-40) REVERT: W 282 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7361 (tm-30) REVERT: W 561 LEU cc_start: 0.4065 (OUTLIER) cc_final: 0.3551 (tp) REVERT: X 131 MET cc_start: 0.9070 (tmm) cc_final: 0.8666 (tmm) REVERT: X 313 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9040 (mp) REVERT: X 357 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.7724 (m-80) REVERT: X 379 TYR cc_start: 0.3731 (OUTLIER) cc_final: 0.3327 (m-80) REVERT: X 398 GLU cc_start: 0.8866 (tp30) cc_final: 0.8205 (tp30) REVERT: X 465 GLN cc_start: 0.5117 (OUTLIER) cc_final: 0.4600 (mm-40) REVERT: X 495 LYS cc_start: 0.5367 (OUTLIER) cc_final: 0.5151 (ptpp) REVERT: X 563 GLU cc_start: -0.0940 (OUTLIER) cc_final: -0.2123 (tm-30) REVERT: Y 113 MET cc_start: 0.8200 (mmp) cc_final: 0.7892 (mmt) REVERT: Y 131 MET cc_start: 0.8748 (tmm) cc_final: 0.8271 (tmm) REVERT: Y 214 MET cc_start: 0.7457 (mmt) cc_final: 0.6960 (mmt) REVERT: Y 290 GLU cc_start: 0.8419 (tp30) cc_final: 0.8219 (tp30) REVERT: Y 340 ASP cc_start: 0.8261 (OUTLIER) cc_final: 0.7210 (t0) REVERT: Y 357 PHE cc_start: 0.8589 (OUTLIER) cc_final: 0.7830 (t80) REVERT: Z 131 MET cc_start: 0.9371 (tmm) cc_final: 0.8685 (tmm) REVERT: Z 147 HIS cc_start: 0.8913 (OUTLIER) cc_final: 0.7728 (t-90) REVERT: Z 379 TYR cc_start: 0.4757 (OUTLIER) cc_final: 0.4393 (m-80) REVERT: Z 465 GLN cc_start: 0.4384 (OUTLIER) cc_final: 0.3637 (mp10) REVERT: Z 493 LYS cc_start: 0.2865 (OUTLIER) cc_final: 0.2306 (pttp) REVERT: Z 527 MET cc_start: 0.8479 (mpp) cc_final: 0.8201 (pmm) REVERT: a 1 MET cc_start: 0.6886 (ptm) cc_final: 0.6312 (ptt) REVERT: a 117 PHE cc_start: 0.7676 (m-10) cc_final: 0.7459 (m-10) REVERT: a 131 MET cc_start: 0.9303 (tmm) cc_final: 0.9034 (tmm) REVERT: a 214 MET cc_start: 0.8055 (mpp) cc_final: 0.7847 (mmt) REVERT: a 273 GLN cc_start: 0.8417 (OUTLIER) cc_final: 0.8065 (mm-40) REVERT: a 282 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7928 (tm-30) REVERT: a 357 PHE cc_start: 0.8607 (OUTLIER) cc_final: 0.8149 (t80) REVERT: a 416 LYS cc_start: 0.8482 (ttmt) cc_final: 0.8228 (ttmt) REVERT: a 523 LYS cc_start: 0.7304 (OUTLIER) cc_final: 0.7095 (ptpt) REVERT: b 1 MET cc_start: 0.5283 (ptp) cc_final: 0.4896 (ptp) REVERT: b 79 MET cc_start: 0.8829 (tpt) cc_final: 0.8583 (tpt) REVERT: b 131 MET cc_start: 0.9168 (tmm) cc_final: 0.8699 (tmm) REVERT: b 187 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.8058 (tm-30) REVERT: b 225 ASP cc_start: 0.8639 (OUTLIER) cc_final: 0.8011 (m-30) REVERT: b 357 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.6580 (t80) REVERT: b 360 MET cc_start: 0.8282 (ppp) cc_final: 0.7844 (ppp) REVERT: b 407 LEU cc_start: 0.8989 (tt) cc_final: 0.8723 (tt) REVERT: b 563 GLU cc_start: -0.0414 (OUTLIER) cc_final: -0.1711 (tt0) REVERT: c 1 MET cc_start: 0.6414 (ptp) cc_final: 0.4864 (mpp) REVERT: c 98 GLU cc_start: 0.7246 (mt-10) cc_final: 0.6947 (pt0) REVERT: c 113 MET cc_start: 0.8354 (mmp) cc_final: 0.8064 (mmt) REVERT: c 131 MET cc_start: 0.9069 (tmm) cc_final: 0.8595 (tmm) REVERT: c 273 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.8216 (mm-40) REVERT: c 541 ARG cc_start: 0.4550 (OUTLIER) cc_final: 0.4323 (tmt170) REVERT: c 561 LEU cc_start: 0.4062 (OUTLIER) cc_final: 0.3530 (tp) REVERT: d 113 MET cc_start: 0.8202 (mmp) cc_final: 0.7881 (mmt) REVERT: d 131 MET cc_start: 0.8729 (tmm) cc_final: 0.8250 (tmm) REVERT: d 290 GLU cc_start: 0.8750 (tp30) cc_final: 0.8065 (tp30) REVERT: d 340 ASP cc_start: 0.8167 (OUTLIER) cc_final: 0.7845 (m-30) REVERT: d 357 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.7810 (t80) REVERT: d 519 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7385 (pp20) REVERT: A 132 GLU cc_start: 0.7643 (tm-30) cc_final: 0.7342 (tm-30) REVERT: A 452 ASP cc_start: 0.8160 (t0) cc_final: 0.7734 (t0) REVERT: A 512 GLU cc_start: 0.8307 (pm20) cc_final: 0.8088 (pm20) REVERT: B 1 MET cc_start: 0.4862 (tmm) cc_final: 0.3818 (ttp) REVERT: B 238 ILE cc_start: 0.8629 (OUTLIER) cc_final: 0.8230 (mp) REVERT: B 305 MET cc_start: 0.8872 (mmm) cc_final: 0.8377 (mmm) REVERT: B 475 TYR cc_start: 0.7976 (OUTLIER) cc_final: 0.7288 (p90) REVERT: B 527 ILE cc_start: 0.8984 (OUTLIER) cc_final: 0.8638 (pt) REVERT: C 151 MET cc_start: 0.6912 (OUTLIER) cc_final: 0.6328 (ptt) REVERT: C 213 ARG cc_start: 0.5436 (OUTLIER) cc_final: 0.4809 (mtp85) REVERT: C 225 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.6716 (tm-30) REVERT: C 350 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8737 (tt) REVERT: C 475 TYR cc_start: 0.8552 (OUTLIER) cc_final: 0.7130 (p90) REVERT: C 696 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8354 (ptpp) REVERT: C 697 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.7592 (pm20) REVERT: C 791 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.7966 (mm110) REVERT: D 197 LEU cc_start: 0.6764 (mm) cc_final: 0.6466 (tp) REVERT: D 435 LYS cc_start: 0.9136 (mptt) cc_final: 0.8926 (mttp) REVERT: D 452 ASP cc_start: 0.8282 (t0) cc_final: 0.7657 (t0) REVERT: E 197 LEU cc_start: 0.7584 (mm) cc_final: 0.7000 (tt) REVERT: E 238 ILE cc_start: 0.8494 (OUTLIER) cc_final: 0.8192 (mp) REVERT: E 305 MET cc_start: 0.8844 (mmm) cc_final: 0.8245 (mmm) REVERT: E 475 TYR cc_start: 0.7959 (OUTLIER) cc_final: 0.7265 (p90) REVERT: E 608 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8356 (tt) REVERT: E 789 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8220 (ptp-170) REVERT: F 213 ARG cc_start: 0.5425 (OUTLIER) cc_final: 0.4843 (mtp85) REVERT: F 305 MET cc_start: 0.7878 (ttm) cc_final: 0.7520 (ttm) REVERT: F 350 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8725 (tt) REVERT: F 475 TYR cc_start: 0.8570 (OUTLIER) cc_final: 0.7107 (p90) REVERT: F 626 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8456 (ttm) REVERT: F 697 GLU cc_start: 0.8445 (OUTLIER) cc_final: 0.7343 (pm20) REVERT: F 789 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.7800 (ptm160) REVERT: H 59 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7622 (pp20) REVERT: K 20 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7073 (tm-30) REVERT: K 82 ASP cc_start: 0.8307 (t0) cc_final: 0.7644 (t0) REVERT: L 58 LEU cc_start: 0.9217 (OUTLIER) cc_final: 0.8830 (mt) REVERT: L 163 ARG cc_start: 0.8841 (OUTLIER) cc_final: 0.8190 (ttm-80) REVERT: L 168 GLU cc_start: 0.8857 (tm-30) cc_final: 0.8497 (tm-30) REVERT: r 59 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7708 (pp20) REVERT: s 184 ASN cc_start: 0.8869 (OUTLIER) cc_final: 0.8663 (m-40) REVERT: u 20 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7794 (tm-30) REVERT: u 82 ASP cc_start: 0.8268 (t0) cc_final: 0.7647 (t0) REVERT: v 17 MET cc_start: 0.8317 (ttp) cc_final: 0.7953 (ttp) REVERT: v 58 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8885 (mt) REVERT: v 61 LYS cc_start: 0.8911 (OUTLIER) cc_final: 0.8672 (tptp) REVERT: v 163 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8291 (ttm-80) REVERT: e 131 LEU cc_start: 0.8983 (mt) cc_final: 0.8751 (mm) REVERT: e 135 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.7365 (ttp-110) REVERT: g 38 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7438 (tm-30) REVERT: h 17 GLU cc_start: 0.8220 (mp0) cc_final: 0.7936 (mp0) REVERT: h 31 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8463 (mmtm) REVERT: h 71 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.7698 (ptt-90) REVERT: j 111 GLU cc_start: 0.8170 (tm-30) cc_final: 0.7808 (tm-30) REVERT: l 38 GLU cc_start: 0.8334 (tm-30) cc_final: 0.7829 (tm-30) REVERT: l 151 LYS cc_start: 0.5409 (tptt) cc_final: 0.4897 (ptmm) REVERT: k 38 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7586 (tm-30) REVERT: m 38 GLU cc_start: 0.8242 (tm-30) cc_final: 0.7602 (tm-30) REVERT: m 144 ASN cc_start: 0.7645 (t0) cc_final: 0.7399 (t0) REVERT: m 151 LYS cc_start: 0.5637 (mmtt) cc_final: 0.4805 (ptmm) REVERT: m 169 THR cc_start: -0.2883 (OUTLIER) cc_final: -0.3249 (m) REVERT: o 65 LEU cc_start: 0.7898 (OUTLIER) cc_final: 0.7545 (mp) REVERT: p 17 GLU cc_start: 0.8237 (pm20) cc_final: 0.7941 (pm20) REVERT: p 38 GLU cc_start: 0.7975 (tm-30) cc_final: 0.7390 (tm-30) REVERT: N 111 GLU cc_start: 0.8173 (tm-30) cc_final: 0.7867 (tm-30) REVERT: O 38 GLU cc_start: 0.8381 (tm-30) cc_final: 0.7902 (tm-30) REVERT: O 151 LYS cc_start: 0.4284 (tptt) cc_final: 0.3954 (ttpp) REVERT: P 111 GLU cc_start: 0.8279 (tp30) cc_final: 0.7867 (tp30) REVERT: Q 39 LYS cc_start: 0.8703 (mmtm) cc_final: 0.8359 (mmtt) REVERT: Q 68 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7333 (p0) REVERT: R 151 LYS cc_start: 0.3235 (tptt) cc_final: 0.2841 (ptmm) outliers start: 734 outliers final: 531 residues processed: 1680 average time/residue: 1.1073 time to fit residues: 3331.3358 Evaluate side-chains 1658 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 611 poor density : 1047 time to evaluate : 11.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 529 GLN Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 45 SER Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 85 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 210 MET Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 341 LEU Chi-restraints excluded: chain T residue 343 ILE Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 523 LYS Chi-restraints excluded: chain T residue 549 ILE Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 118 ASP Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 224 MET Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 410 ILE Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 493 LYS Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 93 HIS Chi-restraints excluded: chain V residue 131 MET Chi-restraints excluded: chain V residue 147 HIS Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 224 MET Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 357 PHE Chi-restraints excluded: chain V residue 363 THR Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 393 SER Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 519 GLU Chi-restraints excluded: chain V residue 549 ILE Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 180 ASN Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 355 LEU Chi-restraints excluded: chain W residue 393 SER Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 396 SER Chi-restraints excluded: chain W residue 469 GLN Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 93 HIS Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 465 GLN Chi-restraints excluded: chain X residue 495 LYS Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain X residue 529 GLN Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 147 HIS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 180 ASN Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 246 CYS Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 340 ASP Chi-restraints excluded: chain Y residue 341 LEU Chi-restraints excluded: chain Y residue 348 ILE Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Y residue 422 ARG Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 118 ASP Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain Z residue 465 GLN Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 493 LYS Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 45 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 85 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 149 LEU Chi-restraints excluded: chain a residue 210 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 273 GLN Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 523 LYS Chi-restraints excluded: chain a residue 549 ILE Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 187 GLU Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 225 ASP Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 357 PHE Chi-restraints excluded: chain b residue 379 TYR Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 523 LYS Chi-restraints excluded: chain b residue 549 ILE Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 85 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 355 LEU Chi-restraints excluded: chain c residue 393 SER Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 396 SER Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 541 ARG Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain d residue 147 HIS Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 340 ASP Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 396 SER Chi-restraints excluded: chain d residue 407 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 422 ARG Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 152 VAL Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 788 CYS Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 48 MET Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 527 ILE Chi-restraints excluded: chain B residue 566 CYS Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 712 LEU Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 242 VAL Chi-restraints excluded: chain C residue 260 ILE Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 390 ILE Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 649 VAL Chi-restraints excluded: chain C residue 696 LYS Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 468 ASP Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 575 LEU Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 241 THR Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 436 THR Chi-restraints excluded: chain E residue 443 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 566 CYS Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 658 THR Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 697 GLU Chi-restraints excluded: chain E residue 750 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 254 HIS Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 390 ILE Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 626 MET Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 680 VAL Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 789 ARG Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain I residue 56 THR Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 176 HIS Chi-restraints excluded: chain I residue 184 ASN Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain L residue 32 LEU Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 140 GLN Chi-restraints excluded: chain s residue 176 HIS Chi-restraints excluded: chain s residue 184 ASN Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 17 MET Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 91 VAL Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 167 ASN Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 160 ILE Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 11 ASN Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain h residue 163 THR Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 19 THR Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 58 LYS Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 117 LYS Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 117 LYS Chi-restraints excluded: chain m residue 120 ILE Chi-restraints excluded: chain m residue 147 ASP Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 122 ILE Chi-restraints excluded: chain n residue 149 VAL Chi-restraints excluded: chain o residue 11 ASN Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 93 LEU Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain p residue 19 THR Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain p residue 160 ILE Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 122 ILE Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 5 GLN Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 19 THR Chi-restraints excluded: chain R residue 98 LEU Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1606 optimal weight: 0.2980 chunk 187 optimal weight: 0.4980 chunk 949 optimal weight: 5.9990 chunk 1216 optimal weight: 5.9990 chunk 942 optimal weight: 10.0000 chunk 1402 optimal weight: 10.0000 chunk 930 optimal weight: 20.0000 chunk 1659 optimal weight: 20.0000 chunk 1038 optimal weight: 0.6980 chunk 1011 optimal weight: 20.0000 chunk 766 optimal weight: 30.0000 overall best weight: 2.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 78 HIS ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 469 GLN ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 78 HIS ** c 490 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 GLN ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.1969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.144 136446 Z= 0.212 Angle : 0.583 17.003 185016 Z= 0.307 Chirality : 0.043 0.614 21618 Planarity : 0.004 0.064 24300 Dihedral : 4.717 54.849 18725 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.18 % Allowed : 5.79 % Favored : 94.03 % Rotamer: Outliers : 5.13 % Allowed : 25.74 % Favored : 69.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.07), residues: 17340 helix: 2.14 (0.07), residues: 5172 sheet: 0.01 (0.09), residues: 3384 loop : -0.74 (0.07), residues: 8784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP F 798 HIS 0.011 0.001 HIS G 182 PHE 0.020 0.001 PHE P 36 TYR 0.047 0.001 TYR Z 392 ARG 0.008 0.000 ARG X 350 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1872 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 758 poor density : 1114 time to evaluate : 11.142 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 178 MET cc_start: 0.9051 (tpp) cc_final: 0.8808 (ttm) REVERT: S 357 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.7685 (m-80) REVERT: S 379 TYR cc_start: 0.3716 (OUTLIER) cc_final: 0.3317 (m-80) REVERT: S 398 GLU cc_start: 0.8837 (tp30) cc_final: 0.8148 (tp30) REVERT: S 563 GLU cc_start: -0.0950 (OUTLIER) cc_final: -0.2118 (tm-30) REVERT: T 131 MET cc_start: 0.9272 (tmm) cc_final: 0.9000 (tmm) REVERT: T 178 MET cc_start: 0.8392 (ttt) cc_final: 0.8130 (ttt) REVERT: T 214 MET cc_start: 0.8104 (mpp) cc_final: 0.7817 (mmt) REVERT: T 273 GLN cc_start: 0.8298 (OUTLIER) cc_final: 0.8010 (mm-40) REVERT: T 357 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8224 (t80) REVERT: T 523 LYS cc_start: 0.7382 (OUTLIER) cc_final: 0.7026 (ptpt) REVERT: T 527 MET cc_start: 0.5901 (pmm) cc_final: 0.5698 (pmm) REVERT: U 131 MET cc_start: 0.9301 (tmm) cc_final: 0.8588 (tmm) REVERT: U 290 GLU cc_start: 0.8340 (tm-30) cc_final: 0.8084 (tm-30) REVERT: U 360 MET cc_start: 0.8441 (ppp) cc_final: 0.8124 (ttt) REVERT: U 379 TYR cc_start: 0.4708 (OUTLIER) cc_final: 0.4399 (m-80) REVERT: V 1 MET cc_start: 0.5411 (ptp) cc_final: 0.4963 (ptp) REVERT: V 131 MET cc_start: 0.9109 (OUTLIER) cc_final: 0.8695 (tmm) REVERT: V 188 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7020 (mm-30) REVERT: V 357 PHE cc_start: 0.8263 (OUTLIER) cc_final: 0.6615 (t80) REVERT: V 360 MET cc_start: 0.8239 (ppp) cc_final: 0.7940 (ppp) REVERT: V 473 VAL cc_start: -0.3314 (OUTLIER) cc_final: -0.3529 (t) REVERT: V 519 GLU cc_start: 0.6195 (OUTLIER) cc_final: 0.5867 (pp20) REVERT: V 563 GLU cc_start: -0.0439 (OUTLIER) cc_final: -0.1660 (tt0) REVERT: W 64 LEU cc_start: 0.7029 (pt) cc_final: 0.6709 (mp) REVERT: W 131 MET cc_start: 0.9092 (OUTLIER) cc_final: 0.8551 (tmm) REVERT: W 233 GLU cc_start: 0.8015 (pt0) cc_final: 0.7700 (pt0) REVERT: W 273 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.8228 (mm-40) REVERT: W 282 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7303 (tm-30) REVERT: W 561 LEU cc_start: 0.4083 (OUTLIER) cc_final: 0.3564 (tp) REVERT: X 131 MET cc_start: 0.9116 (tmm) cc_final: 0.8616 (tmm) REVERT: X 357 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7695 (m-80) REVERT: X 379 TYR cc_start: 0.3739 (OUTLIER) cc_final: 0.3315 (m-80) REVERT: X 398 GLU cc_start: 0.8823 (tp30) cc_final: 0.8138 (tp30) REVERT: X 495 LYS cc_start: 0.5339 (OUTLIER) cc_final: 0.5120 (ptpp) REVERT: X 563 GLU cc_start: -0.0942 (OUTLIER) cc_final: -0.2108 (tm-30) REVERT: Y 113 MET cc_start: 0.8362 (mmp) cc_final: 0.8091 (mmt) REVERT: Y 131 MET cc_start: 0.8812 (tmm) cc_final: 0.8312 (tmm) REVERT: Y 214 MET cc_start: 0.7435 (mmt) cc_final: 0.6939 (mmt) REVERT: Y 290 GLU cc_start: 0.8370 (tp30) cc_final: 0.8164 (tp30) REVERT: Y 340 ASP cc_start: 0.8237 (OUTLIER) cc_final: 0.7099 (t0) REVERT: Y 357 PHE cc_start: 0.8494 (OUTLIER) cc_final: 0.7761 (t80) REVERT: Z 131 MET cc_start: 0.9403 (tmm) cc_final: 0.8650 (tmm) REVERT: Z 379 TYR cc_start: 0.4717 (OUTLIER) cc_final: 0.4362 (m-80) REVERT: Z 420 PHE cc_start: 0.7458 (OUTLIER) cc_final: 0.7171 (m-80) REVERT: Z 434 LYS cc_start: 0.5729 (tmtt) cc_final: 0.5444 (tmtt) REVERT: Z 465 GLN cc_start: 0.4289 (OUTLIER) cc_final: 0.3704 (mp10) REVERT: Z 527 MET cc_start: 0.8497 (mpp) cc_final: 0.8215 (pmm) REVERT: a 1 MET cc_start: 0.6988 (ptm) cc_final: 0.6442 (ptt) REVERT: a 131 MET cc_start: 0.9297 (tmm) cc_final: 0.9024 (tmm) REVERT: a 214 MET cc_start: 0.8050 (mpp) cc_final: 0.7840 (mmt) REVERT: a 273 GLN cc_start: 0.8392 (OUTLIER) cc_final: 0.8054 (mm-40) REVERT: a 357 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8132 (t80) REVERT: a 434 LYS cc_start: 0.4793 (tmtt) cc_final: 0.4583 (tmtt) REVERT: a 523 LYS cc_start: 0.7374 (OUTLIER) cc_final: 0.7137 (ptpt) REVERT: b 1 MET cc_start: 0.5318 (ptp) cc_final: 0.4973 (ptp) REVERT: b 79 MET cc_start: 0.8729 (tpt) cc_final: 0.8481 (tpt) REVERT: b 131 MET cc_start: 0.9215 (tmm) cc_final: 0.8747 (tmm) REVERT: b 239 VAL cc_start: 0.9407 (OUTLIER) cc_final: 0.9182 (m) REVERT: b 282 GLU cc_start: 0.7964 (tp30) cc_final: 0.7639 (tp30) REVERT: b 357 PHE cc_start: 0.8238 (OUTLIER) cc_final: 0.6541 (t80) REVERT: b 360 MET cc_start: 0.8220 (ppp) cc_final: 0.7810 (ppp) REVERT: b 407 LEU cc_start: 0.8994 (tt) cc_final: 0.8732 (tt) REVERT: b 563 GLU cc_start: -0.0410 (OUTLIER) cc_final: -0.1690 (tt0) REVERT: c 98 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6900 (pt0) REVERT: c 131 MET cc_start: 0.9092 (OUTLIER) cc_final: 0.8566 (tmm) REVERT: c 233 GLU cc_start: 0.8029 (pt0) cc_final: 0.7745 (pt0) REVERT: c 273 GLN cc_start: 0.8507 (OUTLIER) cc_final: 0.8213 (mm-40) REVERT: c 561 LEU cc_start: 0.4062 (OUTLIER) cc_final: 0.3535 (tp) REVERT: d 131 MET cc_start: 0.8783 (tmm) cc_final: 0.8273 (tmm) REVERT: d 290 GLU cc_start: 0.8614 (tp30) cc_final: 0.8342 (tp30) REVERT: d 340 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7774 (m-30) REVERT: d 357 PHE cc_start: 0.8413 (OUTLIER) cc_final: 0.7777 (t80) REVERT: d 519 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7356 (pp20) REVERT: A 132 GLU cc_start: 0.7433 (tm-30) cc_final: 0.7144 (tm-30) REVERT: A 452 ASP cc_start: 0.8169 (t0) cc_final: 0.7731 (t0) REVERT: A 789 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.7664 (ptm160) REVERT: B 1 MET cc_start: 0.4616 (tmm) cc_final: 0.3203 (ttt) REVERT: B 197 LEU cc_start: 0.7386 (mm) cc_final: 0.6891 (tt) REVERT: B 238 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8217 (mp) REVERT: B 305 MET cc_start: 0.8877 (mmm) cc_final: 0.8346 (mmm) REVERT: B 475 TYR cc_start: 0.7814 (OUTLIER) cc_final: 0.7171 (p90) REVERT: B 527 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8640 (pt) REVERT: C 151 MET cc_start: 0.6897 (OUTLIER) cc_final: 0.6326 (ptt) REVERT: C 213 ARG cc_start: 0.5558 (OUTLIER) cc_final: 0.4780 (mtp85) REVERT: C 225 GLU cc_start: 0.7292 (OUTLIER) cc_final: 0.6716 (tm-30) REVERT: C 350 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8708 (tt) REVERT: C 475 TYR cc_start: 0.8385 (OUTLIER) cc_final: 0.6887 (p90) REVERT: C 696 LYS cc_start: 0.8540 (OUTLIER) cc_final: 0.8321 (ptpp) REVERT: C 697 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7586 (pm20) REVERT: C 770 MET cc_start: 0.8480 (mtm) cc_final: 0.8278 (mtm) REVERT: C 789 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7831 (ptm160) REVERT: C 791 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.8002 (mm110) REVERT: D 197 LEU cc_start: 0.6773 (mm) cc_final: 0.6487 (tp) REVERT: D 452 ASP cc_start: 0.8284 (t0) cc_final: 0.7669 (t0) REVERT: E 238 ILE cc_start: 0.8474 (OUTLIER) cc_final: 0.8175 (mp) REVERT: E 305 MET cc_start: 0.8861 (mmm) cc_final: 0.8076 (mmm) REVERT: E 475 TYR cc_start: 0.7795 (OUTLIER) cc_final: 0.7071 (p90) REVERT: E 608 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8392 (tt) REVERT: E 789 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.8352 (ptp-170) REVERT: F 213 ARG cc_start: 0.5484 (OUTLIER) cc_final: 0.4903 (mtp85) REVERT: F 225 GLU cc_start: 0.6771 (OUTLIER) cc_final: 0.6073 (tm-30) REVERT: F 305 MET cc_start: 0.7858 (ttm) cc_final: 0.7420 (ttm) REVERT: F 350 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8701 (tt) REVERT: F 475 TYR cc_start: 0.8398 (OUTLIER) cc_final: 0.6820 (p90) REVERT: F 626 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8450 (ttm) REVERT: F 696 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8508 (ptpp) REVERT: F 697 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7398 (pm20) REVERT: F 789 ARG cc_start: 0.8586 (OUTLIER) cc_final: 0.7792 (ptm160) REVERT: H 59 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7632 (pp20) REVERT: I 40 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8350 (mp) REVERT: K 20 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7095 (tm-30) REVERT: L 58 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8821 (mt) REVERT: L 163 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.7879 (ttm-80) REVERT: L 168 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8559 (tm-30) REVERT: r 59 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7701 (pp20) REVERT: s 40 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8371 (mp) REVERT: u 20 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7789 (tm-30) REVERT: u 82 ASP cc_start: 0.8370 (t0) cc_final: 0.7637 (t0) REVERT: v 17 MET cc_start: 0.8312 (ttp) cc_final: 0.7965 (ttp) REVERT: v 58 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8879 (mt) REVERT: v 61 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8680 (tptp) REVERT: v 163 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.8239 (ttm-80) REVERT: e 131 LEU cc_start: 0.8969 (mt) cc_final: 0.8742 (mm) REVERT: e 135 ARG cc_start: 0.7657 (OUTLIER) cc_final: 0.7388 (ttp-110) REVERT: g 38 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7413 (tm-30) REVERT: h 17 GLU cc_start: 0.8198 (mp0) cc_final: 0.7908 (mp0) REVERT: h 68 ASP cc_start: 0.8039 (p0) cc_final: 0.7826 (p0) REVERT: h 71 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7702 (ptt-90) REVERT: j 111 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7780 (tm-30) REVERT: l 38 GLU cc_start: 0.8317 (tm-30) cc_final: 0.7796 (tm-30) REVERT: l 151 LYS cc_start: 0.5384 (tptt) cc_final: 0.4914 (ttpp) REVERT: k 38 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7578 (tm-30) REVERT: k 39 LYS cc_start: 0.8478 (mmtt) cc_final: 0.8117 (tppt) REVERT: m 38 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7618 (tm-30) REVERT: m 53 ASN cc_start: 0.8456 (t0) cc_final: 0.8150 (t0) REVERT: m 144 ASN cc_start: 0.7625 (t0) cc_final: 0.7301 (t0) REVERT: m 151 LYS cc_start: 0.5601 (mmtt) cc_final: 0.4803 (ptmm) REVERT: m 169 THR cc_start: -0.3020 (OUTLIER) cc_final: -0.3311 (m) REVERT: o 65 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7538 (mp) REVERT: p 17 GLU cc_start: 0.8264 (pm20) cc_final: 0.7951 (pm20) REVERT: p 38 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7364 (tm-30) REVERT: N 111 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7847 (tm-30) REVERT: O 38 GLU cc_start: 0.8361 (tm-30) cc_final: 0.7859 (tm-30) REVERT: O 151 LYS cc_start: 0.4992 (tptt) cc_final: 0.4465 (ttpp) REVERT: P 111 GLU cc_start: 0.8281 (tp30) cc_final: 0.7882 (tp30) REVERT: Q 39 LYS cc_start: 0.8725 (mmtm) cc_final: 0.8369 (mmtt) REVERT: Q 68 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.7330 (p0) REVERT: R 151 LYS cc_start: 0.4098 (tptt) cc_final: 0.3494 (ptmm) REVERT: R 167 ASN cc_start: -0.1391 (OUTLIER) cc_final: -0.2260 (m-40) outliers start: 758 outliers final: 570 residues processed: 1733 average time/residue: 1.0594 time to fit residues: 3296.4731 Evaluate side-chains 1703 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 649 poor density : 1054 time to evaluate : 10.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 238 GLU Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 529 GLN Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 45 SER Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 85 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 343 ILE Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 523 LYS Chi-restraints excluded: chain T residue 549 ILE Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 118 ASP Chi-restraints excluded: chain U residue 128 VAL Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 523 LYS Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 131 MET Chi-restraints excluded: chain V residue 147 HIS Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 224 MET Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 342 GLN Chi-restraints excluded: chain V residue 357 PHE Chi-restraints excluded: chain V residue 363 THR Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 393 SER Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 401 LEU Chi-restraints excluded: chain V residue 473 VAL Chi-restraints excluded: chain V residue 519 GLU Chi-restraints excluded: chain V residue 524 SER Chi-restraints excluded: chain V residue 549 ILE Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 36 SER Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 141 MET Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 154 VAL Chi-restraints excluded: chain W residue 180 ASN Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 355 LEU Chi-restraints excluded: chain W residue 365 ILE Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 396 SER Chi-restraints excluded: chain W residue 410 ILE Chi-restraints excluded: chain W residue 469 GLN Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 93 HIS Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 380 MET Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 495 LYS Chi-restraints excluded: chain X residue 523 LYS Chi-restraints excluded: chain X residue 529 GLN Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 147 HIS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 154 VAL Chi-restraints excluded: chain Y residue 180 ASN Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 340 ASP Chi-restraints excluded: chain Y residue 348 ILE Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 396 SER Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 66 THR Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 214 MET Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 420 PHE Chi-restraints excluded: chain Z residue 465 GLN Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 45 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 85 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 149 LEU Chi-restraints excluded: chain a residue 210 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 271 VAL Chi-restraints excluded: chain a residue 273 GLN Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 343 ILE Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 456 THR Chi-restraints excluded: chain a residue 523 LYS Chi-restraints excluded: chain a residue 549 ILE Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 91 ASN Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 239 VAL Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 357 PHE Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 379 TYR Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 36 SER Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 85 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 131 MET Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 141 MET Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 154 VAL Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 355 LEU Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 396 SER Chi-restraints excluded: chain c residue 410 ILE Chi-restraints excluded: chain c residue 469 GLN Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain d residue 134 THR Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 228 CYS Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 340 ASP Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 407 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 152 VAL Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 CYS Chi-restraints excluded: chain A residue 789 ARG Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 217 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 391 SER Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 527 ILE Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 697 GLU Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 254 HIS Chi-restraints excluded: chain C residue 260 ILE Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 390 ILE Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 696 LYS Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 789 ARG Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain C residue 794 GLU Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 575 LEU Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 794 GLU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 217 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 241 THR Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 298 HIS Chi-restraints excluded: chain E residue 332 THR Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 391 SER Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 436 THR Chi-restraints excluded: chain E residue 443 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 254 HIS Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 390 ILE Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 541 SER Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 626 MET Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 680 VAL Chi-restraints excluded: chain F residue 696 LYS Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 784 SER Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 789 ARG Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 184 ASN Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 115 ASP Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 17 MET Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 104 ASN Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain L residue 32 LEU Chi-restraints excluded: chain L residue 35 GLN Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain r residue 96 ASP Chi-restraints excluded: chain s residue 40 LEU Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 118 THR Chi-restraints excluded: chain s residue 140 GLN Chi-restraints excluded: chain s residue 176 HIS Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 96 ASP Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 91 VAL Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain v residue 182 HIS Chi-restraints excluded: chain e residue 7 ILE Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 43 THR Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 160 ILE Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain j residue 5 GLN Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 19 THR Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 58 LYS Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 117 LYS Chi-restraints excluded: chain m residue 120 ILE Chi-restraints excluded: chain m residue 147 ASP Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 59 ILE Chi-restraints excluded: chain n residue 71 ARG Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 149 VAL Chi-restraints excluded: chain o residue 11 ASN Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 120 ILE Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 92 THR Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain p residue 160 ILE Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 73 GLU Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain M residue 163 THR Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 117 LYS Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 5 GLN Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 19 THR Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1026 optimal weight: 4.9990 chunk 662 optimal weight: 0.9980 chunk 991 optimal weight: 5.9990 chunk 499 optimal weight: 8.9990 chunk 326 optimal weight: 0.8980 chunk 321 optimal weight: 0.4980 chunk 1055 optimal weight: 5.9990 chunk 1130 optimal weight: 3.9990 chunk 820 optimal weight: 2.9990 chunk 154 optimal weight: 8.9990 chunk 1304 optimal weight: 8.9990 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 533 ASN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 529 GLN V 533 ASN ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 78 HIS ** Y 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 490 ASN d 78 HIS ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 84 ASN ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 GLN ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 5 GLN ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.2099 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 136446 Z= 0.178 Angle : 0.572 13.390 185016 Z= 0.300 Chirality : 0.043 0.437 21618 Planarity : 0.003 0.076 24300 Dihedral : 4.580 54.507 18721 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.10 % Favored : 94.76 % Rotamer: Outliers : 4.60 % Allowed : 26.39 % Favored : 69.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.07), residues: 17340 helix: 2.20 (0.07), residues: 5184 sheet: 0.08 (0.09), residues: 3384 loop : -0.67 (0.07), residues: 8772 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP D 798 HIS 0.011 0.001 HIS G 182 PHE 0.021 0.001 PHE F 638 TYR 0.046 0.001 TYR Z 392 ARG 0.007 0.000 ARG X 350 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1795 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 679 poor density : 1116 time to evaluate : 11.321 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 149 LEU cc_start: 0.8873 (OUTLIER) cc_final: 0.8429 (mm) REVERT: S 178 MET cc_start: 0.9026 (tpp) cc_final: 0.8787 (ttm) REVERT: S 357 PHE cc_start: 0.8422 (OUTLIER) cc_final: 0.7642 (m-80) REVERT: S 379 TYR cc_start: 0.3637 (OUTLIER) cc_final: 0.3247 (m-80) REVERT: S 398 GLU cc_start: 0.8831 (tp30) cc_final: 0.8103 (tp30) REVERT: S 563 GLU cc_start: -0.0954 (OUTLIER) cc_final: -0.2113 (tm-30) REVERT: T 118 ASP cc_start: 0.7718 (m-30) cc_final: 0.7287 (t70) REVERT: T 131 MET cc_start: 0.9271 (tmm) cc_final: 0.8972 (tmm) REVERT: T 178 MET cc_start: 0.8357 (ttt) cc_final: 0.8093 (ttt) REVERT: T 273 GLN cc_start: 0.8296 (OUTLIER) cc_final: 0.7993 (mm-40) REVERT: T 357 PHE cc_start: 0.8566 (OUTLIER) cc_final: 0.8263 (t80) REVERT: T 365 ILE cc_start: 0.5343 (OUTLIER) cc_final: 0.4818 (mt) REVERT: T 523 LYS cc_start: 0.7353 (OUTLIER) cc_final: 0.6995 (ptpt) REVERT: U 52 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.9122 (tp) REVERT: U 131 MET cc_start: 0.9280 (tmm) cc_final: 0.8576 (tmm) REVERT: U 147 HIS cc_start: 0.8826 (OUTLIER) cc_final: 0.7684 (t-90) REVERT: U 360 MET cc_start: 0.8323 (ppp) cc_final: 0.7983 (ttt) REVERT: U 379 TYR cc_start: 0.4955 (OUTLIER) cc_final: 0.4596 (m-80) REVERT: V 131 MET cc_start: 0.9181 (tmm) cc_final: 0.8808 (tmm) REVERT: V 282 GLU cc_start: 0.7832 (tp30) cc_final: 0.7536 (tp30) REVERT: V 357 PHE cc_start: 0.8232 (OUTLIER) cc_final: 0.6550 (t80) REVERT: V 360 MET cc_start: 0.8061 (ppp) cc_final: 0.7824 (ppp) REVERT: V 473 VAL cc_start: -0.4159 (OUTLIER) cc_final: -0.4386 (t) REVERT: V 519 GLU cc_start: 0.6164 (OUTLIER) cc_final: 0.5933 (pp20) REVERT: V 563 GLU cc_start: -0.0783 (OUTLIER) cc_final: -0.1832 (tt0) REVERT: W 64 LEU cc_start: 0.7034 (pt) cc_final: 0.6678 (mp) REVERT: W 131 MET cc_start: 0.9093 (OUTLIER) cc_final: 0.8825 (tmm) REVERT: W 233 GLU cc_start: 0.7981 (pt0) cc_final: 0.7662 (pt0) REVERT: W 273 GLN cc_start: 0.8484 (OUTLIER) cc_final: 0.8196 (mm-40) REVERT: W 282 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.7212 (tm-30) REVERT: W 561 LEU cc_start: 0.4099 (OUTLIER) cc_final: 0.3586 (tp) REVERT: X 11 ARG cc_start: 0.4805 (mtt180) cc_final: 0.4577 (mtt180) REVERT: X 131 MET cc_start: 0.9180 (tmm) cc_final: 0.8596 (tmm) REVERT: X 149 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8386 (mm) REVERT: X 357 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.7655 (m-80) REVERT: X 379 TYR cc_start: 0.3628 (OUTLIER) cc_final: 0.3227 (m-80) REVERT: X 398 GLU cc_start: 0.8816 (tp30) cc_final: 0.8080 (tp30) REVERT: X 527 MET cc_start: 0.8200 (mpp) cc_final: 0.7965 (pmm) REVERT: X 563 GLU cc_start: -0.0264 (OUTLIER) cc_final: -0.1317 (tm-30) REVERT: Y 113 MET cc_start: 0.8410 (mmp) cc_final: 0.8167 (mmt) REVERT: Y 131 MET cc_start: 0.8812 (tmm) cc_final: 0.8283 (tmm) REVERT: Y 214 MET cc_start: 0.7173 (mmt) cc_final: 0.6734 (mmt) REVERT: Y 290 GLU cc_start: 0.8364 (tp30) cc_final: 0.8100 (tp30) REVERT: Y 340 ASP cc_start: 0.8165 (m-30) cc_final: 0.7096 (t0) REVERT: Y 357 PHE cc_start: 0.8431 (OUTLIER) cc_final: 0.7687 (t80) REVERT: Y 360 MET cc_start: 0.8112 (tmm) cc_final: 0.7184 (tmm) REVERT: Y 397 ARG cc_start: 0.8187 (tmt-80) cc_final: 0.7912 (tmt-80) REVERT: Z 131 MET cc_start: 0.9409 (tmm) cc_final: 0.8630 (tmm) REVERT: Z 379 TYR cc_start: 0.4874 (OUTLIER) cc_final: 0.4459 (m-80) REVERT: Z 465 GLN cc_start: 0.4836 (OUTLIER) cc_final: 0.4198 (mp10) REVERT: Z 493 LYS cc_start: 0.2588 (OUTLIER) cc_final: 0.2332 (pttm) REVERT: Z 527 MET cc_start: 0.8479 (mpp) cc_final: 0.8203 (pmm) REVERT: a 1 MET cc_start: 0.6828 (ptm) cc_final: 0.6444 (ptt) REVERT: a 131 MET cc_start: 0.9294 (tmm) cc_final: 0.9022 (tmm) REVERT: a 214 MET cc_start: 0.8012 (mpp) cc_final: 0.7793 (mmt) REVERT: a 273 GLN cc_start: 0.8413 (OUTLIER) cc_final: 0.7853 (mm110) REVERT: a 357 PHE cc_start: 0.8510 (OUTLIER) cc_final: 0.8104 (t80) REVERT: a 365 ILE cc_start: 0.5266 (OUTLIER) cc_final: 0.4655 (mt) REVERT: a 434 LYS cc_start: 0.4715 (tmtt) cc_final: 0.4502 (tmtt) REVERT: b 1 MET cc_start: 0.5284 (ptp) cc_final: 0.4925 (ptp) REVERT: b 79 MET cc_start: 0.8724 (tpt) cc_final: 0.8494 (tpt) REVERT: b 131 MET cc_start: 0.9209 (tmm) cc_final: 0.8710 (tmm) REVERT: b 239 VAL cc_start: 0.9382 (OUTLIER) cc_final: 0.9152 (m) REVERT: b 282 GLU cc_start: 0.7881 (tp30) cc_final: 0.7560 (tp30) REVERT: b 357 PHE cc_start: 0.8194 (OUTLIER) cc_final: 0.6549 (t80) REVERT: b 360 MET cc_start: 0.8051 (ppp) cc_final: 0.7721 (ppp) REVERT: b 563 GLU cc_start: -0.0176 (OUTLIER) cc_final: -0.1517 (tt0) REVERT: c 64 LEU cc_start: 0.6971 (pt) cc_final: 0.6689 (mp) REVERT: c 98 GLU cc_start: 0.7186 (mt-10) cc_final: 0.6911 (pt0) REVERT: c 131 MET cc_start: 0.9085 (OUTLIER) cc_final: 0.8807 (tmm) REVERT: c 233 GLU cc_start: 0.7965 (pt0) cc_final: 0.7650 (pt0) REVERT: c 273 GLN cc_start: 0.8447 (OUTLIER) cc_final: 0.8195 (mm-40) REVERT: c 561 LEU cc_start: 0.4068 (OUTLIER) cc_final: 0.3549 (tp) REVERT: d 131 MET cc_start: 0.9062 (tmm) cc_final: 0.8443 (tmm) REVERT: d 290 GLU cc_start: 0.8480 (tp30) cc_final: 0.8209 (tp30) REVERT: d 340 ASP cc_start: 0.8050 (m-30) cc_final: 0.7216 (t0) REVERT: d 357 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.7712 (t80) REVERT: d 397 ARG cc_start: 0.8188 (tmt-80) cc_final: 0.7917 (tmt-80) REVERT: d 519 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7498 (pp20) REVERT: A 132 GLU cc_start: 0.7403 (tm-30) cc_final: 0.7110 (tm-30) REVERT: A 452 ASP cc_start: 0.8160 (t0) cc_final: 0.7707 (t0) REVERT: A 512 GLU cc_start: 0.8431 (pm20) cc_final: 0.7896 (pm20) REVERT: A 789 ARG cc_start: 0.8655 (OUTLIER) cc_final: 0.7633 (ptm160) REVERT: A 798 TRP cc_start: 0.6727 (m-90) cc_final: 0.5893 (m-90) REVERT: B 1 MET cc_start: 0.4666 (tmm) cc_final: 0.3911 (ttp) REVERT: B 197 LEU cc_start: 0.6720 (mm) cc_final: 0.6264 (tt) REVERT: B 238 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8185 (mp) REVERT: B 305 MET cc_start: 0.8861 (mmm) cc_final: 0.8124 (mmm) REVERT: B 475 TYR cc_start: 0.7661 (OUTLIER) cc_final: 0.7046 (p90) REVERT: C 151 MET cc_start: 0.6874 (OUTLIER) cc_final: 0.6304 (ptt) REVERT: C 213 ARG cc_start: 0.5575 (OUTLIER) cc_final: 0.4779 (mtp85) REVERT: C 225 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6705 (tm-30) REVERT: C 350 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8674 (tt) REVERT: C 475 TYR cc_start: 0.8499 (OUTLIER) cc_final: 0.6679 (p90) REVERT: C 696 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.8371 (ptpp) REVERT: C 697 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7409 (pm20) REVERT: C 770 MET cc_start: 0.8447 (mtm) cc_final: 0.8240 (mtm) REVERT: C 789 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.7805 (ptm160) REVERT: C 791 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.7946 (mm110) REVERT: D 452 ASP cc_start: 0.8256 (t0) cc_final: 0.7644 (t0) REVERT: E 197 LEU cc_start: 0.7400 (mm) cc_final: 0.6924 (tt) REVERT: E 238 ILE cc_start: 0.8450 (OUTLIER) cc_final: 0.8157 (mp) REVERT: E 305 MET cc_start: 0.8836 (mmm) cc_final: 0.8063 (mmm) REVERT: E 475 TYR cc_start: 0.7642 (OUTLIER) cc_final: 0.7073 (p90) REVERT: E 608 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8457 (tt) REVERT: E 789 ARG cc_start: 0.8593 (OUTLIER) cc_final: 0.8354 (ptp-170) REVERT: F 1 MET cc_start: 0.2821 (tmm) cc_final: 0.2547 (tmm) REVERT: F 151 MET cc_start: 0.6842 (OUTLIER) cc_final: 0.6246 (ptt) REVERT: F 213 ARG cc_start: 0.5495 (OUTLIER) cc_final: 0.4923 (mtp85) REVERT: F 225 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6703 (tm-30) REVERT: F 305 MET cc_start: 0.7733 (ttm) cc_final: 0.7346 (ttm) REVERT: F 350 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8657 (tt) REVERT: F 475 TYR cc_start: 0.8472 (OUTLIER) cc_final: 0.6638 (p90) REVERT: F 696 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8299 (ptpp) REVERT: F 697 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.7667 (pm20) REVERT: F 789 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.7690 (ptm160) REVERT: H 59 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7590 (pp20) REVERT: I 40 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8331 (mp) REVERT: K 20 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7120 (tm-30) REVERT: K 82 ASP cc_start: 0.8229 (t0) cc_final: 0.7529 (t0) REVERT: L 58 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8815 (mt) REVERT: L 163 ARG cc_start: 0.8769 (OUTLIER) cc_final: 0.7683 (ttm-80) REVERT: L 168 GLU cc_start: 0.8881 (tm-30) cc_final: 0.8657 (tm-30) REVERT: r 59 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7675 (pp20) REVERT: t 118 THR cc_start: 0.9334 (OUTLIER) cc_final: 0.8947 (p) REVERT: u 20 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7803 (tm-30) REVERT: u 82 ASP cc_start: 0.8366 (t0) cc_final: 0.7638 (t0) REVERT: v 17 MET cc_start: 0.8300 (ttp) cc_final: 0.7940 (ttp) REVERT: v 61 LYS cc_start: 0.8921 (OUTLIER) cc_final: 0.8689 (tptp) REVERT: v 163 ARG cc_start: 0.8791 (OUTLIER) cc_final: 0.8184 (ttm-80) REVERT: e 131 LEU cc_start: 0.8952 (mt) cc_final: 0.8720 (mm) REVERT: e 135 ARG cc_start: 0.7632 (OUTLIER) cc_final: 0.7336 (ttp-110) REVERT: g 38 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7477 (tm-30) REVERT: h 17 GLU cc_start: 0.8158 (mp0) cc_final: 0.7872 (mp0) REVERT: h 71 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7688 (ptt-90) REVERT: j 111 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7777 (tm-30) REVERT: l 38 GLU cc_start: 0.8301 (tm-30) cc_final: 0.7769 (tm-30) REVERT: l 151 LYS cc_start: 0.5359 (tptt) cc_final: 0.4916 (ttpp) REVERT: k 38 GLU cc_start: 0.7883 (tm-30) cc_final: 0.7542 (tm-30) REVERT: k 68 ASP cc_start: 0.7676 (OUTLIER) cc_final: 0.7322 (p0) REVERT: m 38 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7603 (tm-30) REVERT: m 53 ASN cc_start: 0.8420 (t0) cc_final: 0.8117 (t0) REVERT: m 151 LYS cc_start: 0.5551 (mmtt) cc_final: 0.5018 (pptt) REVERT: m 169 THR cc_start: -0.3087 (OUTLIER) cc_final: -0.3364 (m) REVERT: p 17 GLU cc_start: 0.8269 (pm20) cc_final: 0.8045 (pm20) REVERT: p 38 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7346 (tm-30) REVERT: p 156 ARG cc_start: 0.6536 (ptt90) cc_final: 0.5773 (ppt170) REVERT: N 111 GLU cc_start: 0.8134 (tm-30) cc_final: 0.7812 (tm-30) REVERT: O 38 GLU cc_start: 0.8336 (tm-30) cc_final: 0.7823 (tm-30) REVERT: O 151 LYS cc_start: 0.4962 (tptt) cc_final: 0.4477 (ttpp) REVERT: P 111 GLU cc_start: 0.8195 (tp30) cc_final: 0.7945 (tp30) REVERT: Q 39 LYS cc_start: 0.8703 (mmtm) cc_final: 0.8340 (mmtt) REVERT: Q 68 ASP cc_start: 0.7762 (OUTLIER) cc_final: 0.7317 (p0) REVERT: R 151 LYS cc_start: 0.3827 (tptt) cc_final: 0.3168 (ptmm) REVERT: R 167 ASN cc_start: -0.1637 (OUTLIER) cc_final: -0.2337 (m-40) outliers start: 679 outliers final: 512 residues processed: 1671 average time/residue: 1.0623 time to fit residues: 3186.4497 Evaluate side-chains 1642 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 590 poor density : 1052 time to evaluate : 10.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 224 MET Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 76 VAL Chi-restraints excluded: chain T residue 85 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 221 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 365 ILE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 523 LYS Chi-restraints excluded: chain T residue 549 ILE Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 91 ASN Chi-restraints excluded: chain U residue 118 ASP Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 357 PHE Chi-restraints excluded: chain V residue 379 TYR Chi-restraints excluded: chain V residue 393 SER Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 473 VAL Chi-restraints excluded: chain V residue 519 GLU Chi-restraints excluded: chain V residue 524 SER Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 36 SER Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 154 VAL Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 282 GLU Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 337 LYS Chi-restraints excluded: chain W residue 355 LEU Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 396 SER Chi-restraints excluded: chain W residue 410 ILE Chi-restraints excluded: chain W residue 469 GLN Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 189 GLU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 238 GLU Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 417 LEU Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 45 SER Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 147 HIS Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 154 VAL Chi-restraints excluded: chain Y residue 180 ASN Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 396 SER Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 66 THR Chi-restraints excluded: chain Z residue 91 ASN Chi-restraints excluded: chain Z residue 118 ASP Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 214 MET Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 465 GLN Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 493 LYS Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 85 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 221 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 273 GLN Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 365 ILE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 549 ILE Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 147 HIS Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 239 VAL Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 357 PHE Chi-restraints excluded: chain b residue 379 TYR Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 549 ILE Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 36 SER Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 131 MET Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 154 VAL Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 355 LEU Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 469 GLN Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 47 VAL Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 134 THR Chi-restraints excluded: chain d residue 147 HIS Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 163 ILE Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 228 CYS Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 396 SER Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 729 MET Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 CYS Chi-restraints excluded: chain A residue 789 ARG Chi-restraints excluded: chain A residue 790 VAL Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 217 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 298 HIS Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 391 SER Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 697 GLU Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain B residue 796 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 696 LYS Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 789 ARG Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 258 VAL Chi-restraints excluded: chain D residue 270 ASP Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 468 ASP Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 606 THR Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 332 THR Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 391 SER Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 697 GLU Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 789 ARG Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 132 GLU Chi-restraints excluded: chain F residue 151 MET Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 541 SER Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 626 MET Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 680 VAL Chi-restraints excluded: chain F residue 696 LYS Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 719 ILE Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 789 ARG Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 184 ASN Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 184 ASN Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 109 ASP Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain L residue 35 GLN Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain L residue 182 HIS Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 17 MET Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 91 VAL Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 104 ASN Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 118 THR Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain v residue 182 HIS Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 135 ARG Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain g residue 19 THR Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 122 ILE Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 73 GLU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 68 ASP Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 117 LYS Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 117 LYS Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 59 ILE Chi-restraints excluded: chain n residue 71 ARG Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 149 VAL Chi-restraints excluded: chain o residue 11 ASN Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 92 THR Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 120 ILE Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 7 ILE Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 117 LYS Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 5 GLN Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 19 THR Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1509 optimal weight: 6.9990 chunk 1590 optimal weight: 20.0000 chunk 1450 optimal weight: 20.0000 chunk 1546 optimal weight: 6.9990 chunk 1589 optimal weight: 0.9990 chunk 930 optimal weight: 20.0000 chunk 673 optimal weight: 7.9990 chunk 1214 optimal weight: 10.0000 chunk 474 optimal weight: 6.9990 chunk 1397 optimal weight: 40.0000 chunk 1462 optimal weight: 20.0000 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 91 ASN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 460 GLN ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 529 GLN b 533 ASN ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 HIS ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 182 HIS t 35 GLN v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 138 ASN ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 5 GLN ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.2392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 136446 Z= 0.398 Angle : 0.697 13.448 185016 Z= 0.369 Chirality : 0.046 0.295 21618 Planarity : 0.004 0.066 24300 Dihedral : 5.033 54.330 18721 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 12.57 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.30 % Favored : 92.50 % Rotamer: Outliers : 4.98 % Allowed : 26.34 % Favored : 68.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.07), residues: 17340 helix: 1.90 (0.07), residues: 5135 sheet: -0.15 (0.09), residues: 3370 loop : -0.92 (0.07), residues: 8835 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP D 798 HIS 0.014 0.001 HIS G 182 PHE 0.027 0.002 PHE I 30 TYR 0.048 0.002 TYR Z 392 ARG 0.013 0.001 ARG X 478 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 736 poor density : 1057 time to evaluate : 11.209 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 178 MET cc_start: 0.9046 (tpp) cc_final: 0.8839 (ttm) REVERT: S 357 PHE cc_start: 0.8389 (OUTLIER) cc_final: 0.7610 (m-80) REVERT: S 379 TYR cc_start: 0.3921 (OUTLIER) cc_final: 0.3399 (m-80) REVERT: S 398 GLU cc_start: 0.8919 (tp30) cc_final: 0.8129 (tp30) REVERT: S 563 GLU cc_start: -0.0198 (OUTLIER) cc_final: -0.1260 (tm-30) REVERT: T 11 ARG cc_start: 0.7212 (mtt-85) cc_final: 0.6434 (mtt-85) REVERT: T 118 ASP cc_start: 0.7851 (m-30) cc_final: 0.7444 (t70) REVERT: T 131 MET cc_start: 0.9176 (tmm) cc_final: 0.8926 (tmm) REVERT: T 214 MET cc_start: 0.8157 (mpp) cc_final: 0.7903 (mpp) REVERT: T 273 GLN cc_start: 0.8456 (OUTLIER) cc_final: 0.8018 (mm110) REVERT: T 357 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.7778 (t80) REVERT: T 365 ILE cc_start: 0.5460 (OUTLIER) cc_final: 0.4847 (mt) REVERT: T 523 LYS cc_start: 0.7527 (OUTLIER) cc_final: 0.7252 (ptpt) REVERT: U 131 MET cc_start: 0.9311 (tmm) cc_final: 0.8634 (tmm) REVERT: U 216 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8049 (mmmm) REVERT: U 290 GLU cc_start: 0.8407 (tm-30) cc_final: 0.8105 (tm-30) REVERT: U 379 TYR cc_start: 0.4659 (OUTLIER) cc_final: 0.4303 (m-80) REVERT: U 434 LYS cc_start: 0.6497 (tmtt) cc_final: 0.6176 (tmtt) REVERT: U 456 THR cc_start: 0.5681 (m) cc_final: 0.5480 (p) REVERT: V 131 MET cc_start: 0.9189 (OUTLIER) cc_final: 0.8703 (tmm) REVERT: V 239 VAL cc_start: 0.9442 (OUTLIER) cc_final: 0.9213 (m) REVERT: V 357 PHE cc_start: 0.8544 (OUTLIER) cc_final: 0.7552 (t80) REVERT: V 360 MET cc_start: 0.8378 (ppp) cc_final: 0.7981 (ppp) REVERT: V 370 GLU cc_start: 0.5003 (tp30) cc_final: 0.4708 (tp30) REVERT: V 563 GLU cc_start: -0.0729 (OUTLIER) cc_final: -0.1506 (tt0) REVERT: W 98 GLU cc_start: 0.7610 (tt0) cc_final: 0.7219 (tt0) REVERT: W 113 MET cc_start: 0.8237 (mmp) cc_final: 0.7939 (mmt) REVERT: W 131 MET cc_start: 0.9254 (OUTLIER) cc_final: 0.8960 (tmm) REVERT: W 233 GLU cc_start: 0.8100 (pt0) cc_final: 0.7808 (pt0) REVERT: W 273 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.8156 (mm-40) REVERT: W 561 LEU cc_start: 0.4221 (OUTLIER) cc_final: 0.3709 (tp) REVERT: X 131 MET cc_start: 0.9192 (tmm) cc_final: 0.8653 (tmm) REVERT: X 357 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7617 (m-80) REVERT: X 379 TYR cc_start: 0.3924 (OUTLIER) cc_final: 0.3378 (m-80) REVERT: X 398 GLU cc_start: 0.8898 (tp30) cc_final: 0.8121 (tp30) REVERT: X 527 MET cc_start: 0.7972 (mpp) cc_final: 0.7756 (pmm) REVERT: X 563 GLU cc_start: -0.0181 (OUTLIER) cc_final: -0.1242 (tm-30) REVERT: Y 113 MET cc_start: 0.8455 (mmp) cc_final: 0.8205 (mmt) REVERT: Y 131 MET cc_start: 0.8909 (tmm) cc_final: 0.8366 (tmm) REVERT: Y 214 MET cc_start: 0.7486 (mmt) cc_final: 0.7132 (mmt) REVERT: Y 340 ASP cc_start: 0.7674 (OUTLIER) cc_final: 0.6996 (t0) REVERT: Y 357 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.7768 (t80) REVERT: Y 360 MET cc_start: 0.8037 (tmm) cc_final: 0.6955 (tmm) REVERT: Y 397 ARG cc_start: 0.8288 (tmt-80) cc_final: 0.7985 (tmt-80) REVERT: Z 98 GLU cc_start: 0.7963 (tt0) cc_final: 0.7671 (tt0) REVERT: Z 131 MET cc_start: 0.9374 (tmm) cc_final: 0.8676 (tmm) REVERT: Z 379 TYR cc_start: 0.4903 (OUTLIER) cc_final: 0.4462 (m-80) REVERT: Z 456 THR cc_start: 0.5735 (m) cc_final: 0.5535 (p) REVERT: Z 465 GLN cc_start: 0.4859 (OUTLIER) cc_final: 0.4395 (mm-40) REVERT: Z 527 MET cc_start: 0.8558 (mpp) cc_final: 0.8251 (pmm) REVERT: a 1 MET cc_start: 0.6495 (ptm) cc_final: 0.6141 (ptt) REVERT: a 131 MET cc_start: 0.9304 (tmm) cc_final: 0.9034 (tmm) REVERT: a 214 MET cc_start: 0.8217 (mpp) cc_final: 0.7848 (mmt) REVERT: a 273 GLN cc_start: 0.8469 (OUTLIER) cc_final: 0.8058 (mm110) REVERT: a 357 PHE cc_start: 0.8753 (OUTLIER) cc_final: 0.8074 (t80) REVERT: a 365 ILE cc_start: 0.5723 (OUTLIER) cc_final: 0.5166 (mt) REVERT: b 131 MET cc_start: 0.9254 (tmm) cc_final: 0.8720 (tmm) REVERT: b 239 VAL cc_start: 0.9444 (OUTLIER) cc_final: 0.9218 (m) REVERT: b 282 GLU cc_start: 0.7984 (tp30) cc_final: 0.7706 (tp30) REVERT: b 357 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.7491 (t80) REVERT: b 360 MET cc_start: 0.8406 (ppp) cc_final: 0.8053 (ppp) REVERT: b 420 PHE cc_start: 0.7411 (OUTLIER) cc_final: 0.5846 (m-80) REVERT: b 563 GLU cc_start: -0.0726 (OUTLIER) cc_final: -0.1795 (tt0) REVERT: c 131 MET cc_start: 0.9271 (tmm) cc_final: 0.8963 (tmm) REVERT: c 233 GLU cc_start: 0.8086 (pt0) cc_final: 0.7792 (pt0) REVERT: c 273 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.8159 (mm-40) REVERT: c 561 LEU cc_start: 0.4180 (OUTLIER) cc_final: 0.3662 (tp) REVERT: d 131 MET cc_start: 0.8943 (tmm) cc_final: 0.8383 (tmm) REVERT: d 224 MET cc_start: 0.7311 (ptt) cc_final: 0.7025 (ptt) REVERT: d 290 GLU cc_start: 0.8591 (tp30) cc_final: 0.8220 (tp30) REVERT: d 340 ASP cc_start: 0.8140 (OUTLIER) cc_final: 0.7856 (m-30) REVERT: d 357 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.7980 (t80) REVERT: d 397 ARG cc_start: 0.8289 (tmt-80) cc_final: 0.7990 (tmt-80) REVERT: d 519 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7096 (pp20) REVERT: A 132 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7281 (tm-30) REVERT: A 452 ASP cc_start: 0.8280 (t0) cc_final: 0.7817 (t0) REVERT: A 512 GLU cc_start: 0.8503 (pm20) cc_final: 0.7963 (pm20) REVERT: A 789 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.7779 (ptm160) REVERT: B 1 MET cc_start: 0.4969 (tmm) cc_final: 0.3921 (ttp) REVERT: B 238 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8187 (mp) REVERT: B 305 MET cc_start: 0.9003 (mmm) cc_final: 0.8199 (mmm) REVERT: B 475 TYR cc_start: 0.8218 (OUTLIER) cc_final: 0.6988 (p90) REVERT: C 83 ASP cc_start: 0.6719 (t0) cc_final: 0.6487 (t70) REVERT: C 151 MET cc_start: 0.6942 (OUTLIER) cc_final: 0.6375 (ptt) REVERT: C 213 ARG cc_start: 0.5807 (OUTLIER) cc_final: 0.5007 (mtp85) REVERT: C 225 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6171 (tm-30) REVERT: C 350 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8719 (tt) REVERT: C 475 TYR cc_start: 0.8679 (OUTLIER) cc_final: 0.7335 (p90) REVERT: C 696 LYS cc_start: 0.8764 (OUTLIER) cc_final: 0.8414 (ptpp) REVERT: C 697 GLU cc_start: 0.8310 (OUTLIER) cc_final: 0.7562 (pm20) REVERT: C 791 GLN cc_start: 0.8663 (OUTLIER) cc_final: 0.7908 (mm110) REVERT: D 452 ASP cc_start: 0.8450 (t0) cc_final: 0.7873 (t0) REVERT: D 512 GLU cc_start: 0.8359 (pm20) cc_final: 0.8143 (pm20) REVERT: E 197 LEU cc_start: 0.7268 (mm) cc_final: 0.6725 (tt) REVERT: E 238 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8201 (mp) REVERT: E 305 MET cc_start: 0.8948 (mmm) cc_final: 0.8353 (mmm) REVERT: E 392 SER cc_start: 0.9209 (t) cc_final: 0.8813 (p) REVERT: E 475 TYR cc_start: 0.8222 (OUTLIER) cc_final: 0.6913 (p90) REVERT: E 608 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8377 (tt) REVERT: F 83 ASP cc_start: 0.6721 (t0) cc_final: 0.6487 (t70) REVERT: F 151 MET cc_start: 0.6897 (OUTLIER) cc_final: 0.6320 (ptt) REVERT: F 213 ARG cc_start: 0.5651 (OUTLIER) cc_final: 0.4851 (mtp85) REVERT: F 225 GLU cc_start: 0.6891 (OUTLIER) cc_final: 0.6176 (tm-30) REVERT: F 350 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8702 (tt) REVERT: F 475 TYR cc_start: 0.8708 (OUTLIER) cc_final: 0.7344 (p90) REVERT: F 626 MET cc_start: 0.8794 (mmm) cc_final: 0.8435 (ttm) REVERT: F 697 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7442 (pm20) REVERT: G 17 MET cc_start: 0.9208 (ttm) cc_final: 0.8891 (ttm) REVERT: H 59 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7645 (pp20) REVERT: I 40 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8314 (mp) REVERT: J 190 ASN cc_start: 0.7919 (p0) cc_final: 0.7513 (t0) REVERT: K 20 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7780 (tm-30) REVERT: L 58 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8826 (mt) REVERT: L 163 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8037 (ttm-80) REVERT: q 17 MET cc_start: 0.9132 (ttm) cc_final: 0.8628 (ttm) REVERT: r 59 GLU cc_start: 0.7943 (OUTLIER) cc_final: 0.7727 (pp20) REVERT: r 150 GLU cc_start: 0.6688 (pm20) cc_final: 0.6219 (mt-10) REVERT: u 20 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7835 (tm-30) REVERT: v 17 MET cc_start: 0.8401 (ttp) cc_final: 0.8041 (ttp) REVERT: v 58 LEU cc_start: 0.9265 (OUTLIER) cc_final: 0.8881 (mt) REVERT: v 61 LYS cc_start: 0.8849 (OUTLIER) cc_final: 0.8598 (tptp) REVERT: e 102 GLU cc_start: 0.8002 (mm-30) cc_final: 0.7784 (tp30) REVERT: e 131 LEU cc_start: 0.9011 (mt) cc_final: 0.8781 (mm) REVERT: g 38 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7446 (tm-30) REVERT: h 17 GLU cc_start: 0.8330 (mp0) cc_final: 0.7991 (mp0) REVERT: h 71 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7760 (ptt-90) REVERT: j 111 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7795 (tm-30) REVERT: l 38 GLU cc_start: 0.8327 (tm-30) cc_final: 0.7752 (tm-30) REVERT: l 151 LYS cc_start: 0.5455 (tptt) cc_final: 0.4999 (ttpp) REVERT: k 39 LYS cc_start: 0.8422 (mmtt) cc_final: 0.8102 (tppt) REVERT: m 38 GLU cc_start: 0.8286 (tm-30) cc_final: 0.7558 (tm-30) REVERT: m 144 ASN cc_start: 0.7644 (t0) cc_final: 0.7391 (t0) REVERT: m 151 LYS cc_start: 0.5659 (mmtt) cc_final: 0.4997 (ptmm) REVERT: m 169 THR cc_start: -0.2862 (OUTLIER) cc_final: -0.3168 (m) REVERT: o 65 LEU cc_start: 0.7957 (OUTLIER) cc_final: 0.7597 (mp) REVERT: o 155 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8074 (mm-30) REVERT: p 38 GLU cc_start: 0.8006 (tm-30) cc_final: 0.7269 (tm-30) REVERT: N 111 GLU cc_start: 0.8132 (tm-30) cc_final: 0.7828 (tm-30) REVERT: N 118 GLN cc_start: 0.8200 (tt0) cc_final: 0.7991 (tm-30) REVERT: O 38 GLU cc_start: 0.8438 (tm-30) cc_final: 0.7923 (tm-30) REVERT: O 151 LYS cc_start: 0.5130 (tptt) cc_final: 0.4889 (ttpp) REVERT: O 156 ARG cc_start: 0.6404 (ppt170) cc_final: 0.6184 (ppt170) REVERT: P 111 GLU cc_start: 0.8249 (tp30) cc_final: 0.7857 (tp30) REVERT: Q 68 ASP cc_start: 0.7895 (OUTLIER) cc_final: 0.7427 (p0) REVERT: R 151 LYS cc_start: 0.4340 (tptt) cc_final: 0.3741 (ptmm) outliers start: 736 outliers final: 610 residues processed: 1668 average time/residue: 1.0581 time to fit residues: 3189.6774 Evaluate side-chains 1693 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 677 poor density : 1016 time to evaluate : 11.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 86 THR Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 180 ASN Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 238 GLU Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 348 ILE Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 360 MET Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 45 SER Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 76 VAL Chi-restraints excluded: chain T residue 85 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 210 MET Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 221 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 271 VAL Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 365 ILE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 456 THR Chi-restraints excluded: chain T residue 523 LYS Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 91 ASN Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 149 LEU Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 410 ILE Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 86 THR Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 131 MET Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 180 ASN Chi-restraints excluded: chain V residue 224 MET Chi-restraints excluded: chain V residue 239 VAL Chi-restraints excluded: chain V residue 298 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 342 GLN Chi-restraints excluded: chain V residue 357 PHE Chi-restraints excluded: chain V residue 363 THR Chi-restraints excluded: chain V residue 393 SER Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 401 LEU Chi-restraints excluded: chain V residue 524 SER Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 36 SER Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 135 ILE Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 154 VAL Chi-restraints excluded: chain W residue 180 ASN Chi-restraints excluded: chain W residue 217 ILE Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 348 ILE Chi-restraints excluded: chain W residue 355 LEU Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 396 SER Chi-restraints excluded: chain W residue 410 ILE Chi-restraints excluded: chain W residue 469 GLN Chi-restraints excluded: chain W residue 517 LEU Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain W residue 561 LEU Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 86 THR Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 221 ILE Chi-restraints excluded: chain X residue 238 GLU Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 348 ILE Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 360 MET Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 417 LEU Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 45 SER Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 134 THR Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 154 VAL Chi-restraints excluded: chain Y residue 163 ILE Chi-restraints excluded: chain Y residue 180 ASN Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 246 CYS Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 279 LEU Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 340 ASP Chi-restraints excluded: chain Y residue 348 ILE Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 396 SER Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 66 THR Chi-restraints excluded: chain Z residue 91 ASN Chi-restraints excluded: chain Z residue 118 ASP Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 465 GLN Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 499 GLN Chi-restraints excluded: chain Z residue 523 LYS Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 45 SER Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 85 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 149 LEU Chi-restraints excluded: chain a residue 210 MET Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 271 VAL Chi-restraints excluded: chain a residue 273 GLN Chi-restraints excluded: chain a residue 279 LEU Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 343 ILE Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 365 ILE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 396 SER Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 486 ILE Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 86 THR Chi-restraints excluded: chain b residue 91 ASN Chi-restraints excluded: chain b residue 128 VAL Chi-restraints excluded: chain b residue 165 VAL Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 224 MET Chi-restraints excluded: chain b residue 239 VAL Chi-restraints excluded: chain b residue 298 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 357 PHE Chi-restraints excluded: chain b residue 363 THR Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 401 LEU Chi-restraints excluded: chain b residue 420 PHE Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 36 SER Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 85 VAL Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 135 ILE Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 154 VAL Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 217 ILE Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 299 LEU Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 355 LEU Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 396 SER Chi-restraints excluded: chain c residue 410 ILE Chi-restraints excluded: chain c residue 469 GLN Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain c residue 531 VAL Chi-restraints excluded: chain c residue 561 LEU Chi-restraints excluded: chain d residue 45 SER Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain d residue 134 THR Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 163 ILE Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 228 CYS Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 288 ILE Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 340 ASP Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 396 SER Chi-restraints excluded: chain d residue 407 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 242 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 566 CYS Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain A residue 606 THR Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 CYS Chi-restraints excluded: chain A residue 789 ARG Chi-restraints excluded: chain A residue 790 VAL Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 217 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 391 SER Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 566 CYS Chi-restraints excluded: chain B residue 606 THR Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 750 SER Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain B residue 794 GLU Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 225 GLU Chi-restraints excluded: chain C residue 254 HIS Chi-restraints excluded: chain C residue 260 ILE Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 341 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 390 ILE Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 541 SER Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 696 LYS Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 748 ILE Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 790 VAL Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain C residue 794 GLU Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 122 ILE Chi-restraints excluded: chain D residue 124 ASP Chi-restraints excluded: chain D residue 152 VAL Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 468 ASP Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 575 LEU Chi-restraints excluded: chain D residue 606 THR Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain D residue 794 GLU Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 122 ILE Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 217 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 241 THR Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 332 THR Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 391 SER Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 566 CYS Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 697 GLU Chi-restraints excluded: chain E residue 750 SER Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 151 MET Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 242 VAL Chi-restraints excluded: chain F residue 254 HIS Chi-restraints excluded: chain F residue 260 ILE Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 390 ILE Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 436 THR Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 541 SER Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 680 VAL Chi-restraints excluded: chain F residue 695 LEU Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 719 ILE Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 784 SER Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 43 VAL Chi-restraints excluded: chain G residue 46 THR Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 56 THR Chi-restraints excluded: chain I residue 57 ASP Chi-restraints excluded: chain I residue 88 ASP Chi-restraints excluded: chain I residue 109 ASP Chi-restraints excluded: chain I residue 115 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 176 HIS Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 115 ASP Chi-restraints excluded: chain K residue 17 MET Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 57 ASP Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 104 ASN Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain L residue 35 GLN Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 96 ASP Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain r residue 96 ASP Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 ASP Chi-restraints excluded: chain s residue 88 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 118 THR Chi-restraints excluded: chain s residue 176 HIS Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 96 ASP Chi-restraints excluded: chain t residue 115 ASP Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain t residue 184 ASN Chi-restraints excluded: chain u residue 17 MET Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 57 ASP Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 104 ASN Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain e residue 7 ILE Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 11 ASN Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 43 THR Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 160 ILE Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 118 GLN Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 19 THR Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain l residue 150 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 7 ILE Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 59 ILE Chi-restraints excluded: chain n residue 71 ARG Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 149 VAL Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 52 THR Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 120 ILE Chi-restraints excluded: chain o residue 140 SER Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 92 THR Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 147 ASP Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 7 ILE Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 118 GLN Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 108 ILE Chi-restraints excluded: chain P residue 120 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 19 THR Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 1541 optimal weight: 0.0870 chunk 1015 optimal weight: 7.9990 chunk 1635 optimal weight: 6.9990 chunk 998 optimal weight: 3.9990 chunk 775 optimal weight: 0.0970 chunk 1136 optimal weight: 0.6980 chunk 1715 optimal weight: 2.9990 chunk 1578 optimal weight: 7.9990 chunk 1366 optimal weight: 3.9990 chunk 141 optimal weight: 9.9990 chunk 1055 optimal weight: 3.9990 overall best weight: 1.5760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 258 GLN ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 529 GLN b 533 ASN ** d 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 533 ASN ** C 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 HIS ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 HIS ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 182 HIS L 35 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 118 GLN ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 118 GLN ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 5 GLN O 176 ASN ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 167 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.096 136446 Z= 0.179 Angle : 0.601 17.018 185016 Z= 0.315 Chirality : 0.043 0.314 21618 Planarity : 0.004 0.067 24300 Dihedral : 4.705 54.297 18721 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 10.79 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.87 % Favored : 94.97 % Rotamer: Outliers : 3.81 % Allowed : 27.62 % Favored : 68.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.07), residues: 17340 helix: 2.14 (0.07), residues: 5170 sheet: -0.01 (0.09), residues: 3404 loop : -0.75 (0.07), residues: 8766 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP D 798 HIS 0.011 0.001 HIS X 93 PHE 0.032 0.001 PHE E 268 TYR 0.046 0.001 TYR U 392 ARG 0.009 0.000 ARG e 135 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34680 Ramachandran restraints generated. 17340 Oldfield, 0 Emsley, 17340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1664 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 563 poor density : 1101 time to evaluate : 11.064 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 149 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8381 (mm) REVERT: S 357 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.7549 (m-80) REVERT: S 379 TYR cc_start: 0.3675 (OUTLIER) cc_final: 0.3248 (m-80) REVERT: S 398 GLU cc_start: 0.8852 (tp30) cc_final: 0.8093 (tp30) REVERT: S 563 GLU cc_start: -0.0252 (OUTLIER) cc_final: -0.1290 (tm-30) REVERT: T 118 ASP cc_start: 0.7797 (m-30) cc_final: 0.7411 (t70) REVERT: T 131 MET cc_start: 0.9161 (tmm) cc_final: 0.8867 (tmm) REVERT: T 214 MET cc_start: 0.7983 (mpp) cc_final: 0.7696 (mpp) REVERT: T 273 GLN cc_start: 0.8335 (OUTLIER) cc_final: 0.7927 (mm110) REVERT: T 357 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.8127 (t80) REVERT: T 365 ILE cc_start: 0.5378 (OUTLIER) cc_final: 0.4837 (mt) REVERT: U 131 MET cc_start: 0.9333 (tmm) cc_final: 0.8656 (tmm) REVERT: U 147 HIS cc_start: 0.8823 (OUTLIER) cc_final: 0.7736 (t-90) REVERT: U 279 LEU cc_start: 0.9044 (tt) cc_final: 0.8635 (tp) REVERT: U 290 GLU cc_start: 0.8500 (tm-30) cc_final: 0.8299 (tm-30) REVERT: U 379 TYR cc_start: 0.4816 (OUTLIER) cc_final: 0.4497 (m-80) REVERT: V 1 MET cc_start: 0.5542 (ptp) cc_final: 0.5089 (ptp) REVERT: V 131 MET cc_start: 0.9145 (OUTLIER) cc_final: 0.8703 (tmm) REVERT: V 282 GLU cc_start: 0.7907 (tp30) cc_final: 0.7645 (tp30) REVERT: V 357 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.6704 (t80) REVERT: V 360 MET cc_start: 0.8216 (ppp) cc_final: 0.7923 (ppp) REVERT: V 370 GLU cc_start: 0.4984 (tp30) cc_final: 0.4688 (tp30) REVERT: V 563 GLU cc_start: -0.0775 (OUTLIER) cc_final: -0.1814 (tt0) REVERT: W 64 LEU cc_start: 0.7066 (pt) cc_final: 0.6728 (mp) REVERT: W 98 GLU cc_start: 0.7536 (tt0) cc_final: 0.7178 (tt0) REVERT: W 113 MET cc_start: 0.8224 (mmp) cc_final: 0.7949 (mmt) REVERT: W 131 MET cc_start: 0.9242 (OUTLIER) cc_final: 0.8951 (tmm) REVERT: W 178 MET cc_start: 0.8050 (mmm) cc_final: 0.7718 (tpp) REVERT: W 233 GLU cc_start: 0.7979 (pt0) cc_final: 0.7656 (pt0) REVERT: W 273 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.8185 (mm-40) REVERT: W 361 LEU cc_start: 0.8599 (mp) cc_final: 0.8363 (mp) REVERT: X 129 MET cc_start: 0.7688 (ttm) cc_final: 0.7476 (ttm) REVERT: X 131 MET cc_start: 0.9203 (tmm) cc_final: 0.8629 (tmm) REVERT: X 357 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.7554 (m-80) REVERT: X 371 ARG cc_start: 0.5776 (mtt180) cc_final: 0.3663 (ptm-80) REVERT: X 379 TYR cc_start: 0.3683 (OUTLIER) cc_final: 0.3244 (m-80) REVERT: X 398 GLU cc_start: 0.8813 (tp30) cc_final: 0.8059 (tp30) REVERT: X 527 MET cc_start: 0.7974 (mpp) cc_final: 0.7739 (pmm) REVERT: X 563 GLU cc_start: -0.0235 (OUTLIER) cc_final: -0.1271 (tm-30) REVERT: Y 113 MET cc_start: 0.8540 (mmp) cc_final: 0.8265 (mmt) REVERT: Y 131 MET cc_start: 0.8853 (tmm) cc_final: 0.8299 (tmm) REVERT: Y 214 MET cc_start: 0.7330 (mmt) cc_final: 0.7024 (mmt) REVERT: Y 340 ASP cc_start: 0.8149 (OUTLIER) cc_final: 0.7095 (t0) REVERT: Y 357 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.7706 (t80) REVERT: Y 360 MET cc_start: 0.8122 (tmm) cc_final: 0.7348 (tmm) REVERT: Y 397 ARG cc_start: 0.8193 (tmt-80) cc_final: 0.7941 (tmt-80) REVERT: Z 131 MET cc_start: 0.9370 (tmm) cc_final: 0.8669 (tmm) REVERT: Z 147 HIS cc_start: 0.8831 (OUTLIER) cc_final: 0.7696 (t-90) REVERT: Z 290 GLU cc_start: 0.8514 (tm-30) cc_final: 0.8303 (tm-30) REVERT: Z 379 TYR cc_start: 0.4783 (OUTLIER) cc_final: 0.4453 (m-80) REVERT: Z 527 MET cc_start: 0.8615 (mpp) cc_final: 0.8290 (pmm) REVERT: a 1 MET cc_start: 0.6379 (ptm) cc_final: 0.6139 (ptt) REVERT: a 118 ASP cc_start: 0.7748 (m-30) cc_final: 0.7338 (t70) REVERT: a 131 MET cc_start: 0.9191 (tmm) cc_final: 0.8935 (tmm) REVERT: a 214 MET cc_start: 0.8079 (mpp) cc_final: 0.7836 (mmt) REVERT: a 273 GLN cc_start: 0.8369 (OUTLIER) cc_final: 0.7807 (mm110) REVERT: a 282 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7870 (tm-30) REVERT: a 357 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.8173 (t80) REVERT: a 365 ILE cc_start: 0.5511 (OUTLIER) cc_final: 0.4977 (mt) REVERT: b 79 MET cc_start: 0.8758 (tpt) cc_final: 0.8496 (tpt) REVERT: b 131 MET cc_start: 0.9218 (tmm) cc_final: 0.8778 (tmm) REVERT: b 282 GLU cc_start: 0.7927 (tp30) cc_final: 0.7635 (tp30) REVERT: b 357 PHE cc_start: 0.8306 (OUTLIER) cc_final: 0.6699 (t80) REVERT: b 360 MET cc_start: 0.8172 (ppp) cc_final: 0.7798 (ppp) REVERT: b 370 GLU cc_start: 0.6351 (tp30) cc_final: 0.5971 (tp30) REVERT: b 563 GLU cc_start: -0.0777 (OUTLIER) cc_final: -0.1822 (tt0) REVERT: c 64 LEU cc_start: 0.7013 (pt) cc_final: 0.6727 (mp) REVERT: c 131 MET cc_start: 0.9260 (tmm) cc_final: 0.8949 (tmm) REVERT: c 178 MET cc_start: 0.8020 (mmm) cc_final: 0.7682 (tpp) REVERT: c 233 GLU cc_start: 0.7962 (pt0) cc_final: 0.7656 (pt0) REVERT: c 273 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8176 (mm-40) REVERT: c 361 LEU cc_start: 0.8691 (mp) cc_final: 0.8420 (mp) REVERT: d 1 MET cc_start: 0.7532 (ppp) cc_final: 0.6829 (ppp) REVERT: d 131 MET cc_start: 0.8937 (tmm) cc_final: 0.8302 (tmm) REVERT: d 258 GLN cc_start: 0.8575 (tm-30) cc_final: 0.8244 (tm-30) REVERT: d 290 GLU cc_start: 0.8493 (tp30) cc_final: 0.8205 (tp30) REVERT: d 340 ASP cc_start: 0.8039 (OUTLIER) cc_final: 0.7210 (t0) REVERT: d 357 PHE cc_start: 0.8353 (OUTLIER) cc_final: 0.7689 (t80) REVERT: d 397 ARG cc_start: 0.8195 (tmt-80) cc_final: 0.7943 (tmt-80) REVERT: d 519 GLU cc_start: 0.7704 (OUTLIER) cc_final: 0.7157 (pp20) REVERT: A 132 GLU cc_start: 0.7397 (tm-30) cc_final: 0.7097 (tm-30) REVERT: A 435 LYS cc_start: 0.8984 (mttp) cc_final: 0.8741 (mttp) REVERT: A 452 ASP cc_start: 0.8176 (t0) cc_final: 0.7729 (t0) REVERT: A 512 GLU cc_start: 0.8315 (pm20) cc_final: 0.7876 (pm20) REVERT: A 789 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.7679 (ptm160) REVERT: A 798 TRP cc_start: 0.6945 (m-90) cc_final: 0.6038 (m-90) REVERT: B 1 MET cc_start: 0.4626 (tmm) cc_final: 0.3560 (ttp) REVERT: B 197 LEU cc_start: 0.7402 (mm) cc_final: 0.6885 (tt) REVERT: B 238 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8187 (mp) REVERT: B 305 MET cc_start: 0.8900 (mmm) cc_final: 0.8347 (mmm) REVERT: B 475 TYR cc_start: 0.7816 (OUTLIER) cc_final: 0.7110 (p90) REVERT: B 684 TYR cc_start: 0.9005 (p90) cc_final: 0.8746 (p90) REVERT: C 83 ASP cc_start: 0.6421 (t0) cc_final: 0.6197 (t70) REVERT: C 151 MET cc_start: 0.6867 (OUTLIER) cc_final: 0.6292 (ptt) REVERT: C 213 ARG cc_start: 0.5823 (OUTLIER) cc_final: 0.5049 (mtp85) REVERT: C 350 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8708 (tt) REVERT: C 475 TYR cc_start: 0.8292 (OUTLIER) cc_final: 0.6763 (p90) REVERT: C 696 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8503 (ptpp) REVERT: C 697 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7496 (pm20) REVERT: C 770 MET cc_start: 0.8614 (mtm) cc_final: 0.8256 (mtm) REVERT: C 791 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.7954 (mm110) REVERT: C 798 TRP cc_start: 0.6703 (m-90) cc_final: 0.5995 (m-90) REVERT: D 197 LEU cc_start: 0.7028 (mm) cc_final: 0.6740 (tp) REVERT: D 452 ASP cc_start: 0.8380 (t0) cc_final: 0.7800 (t0) REVERT: D 512 GLU cc_start: 0.8304 (pm20) cc_final: 0.8081 (pm20) REVERT: E 1 MET cc_start: 0.5673 (tpt) cc_final: 0.4775 (mmp) REVERT: E 197 LEU cc_start: 0.7267 (mm) cc_final: 0.6673 (tt) REVERT: E 238 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8155 (mp) REVERT: E 305 MET cc_start: 0.8860 (mmm) cc_final: 0.8308 (mmm) REVERT: E 392 SER cc_start: 0.9127 (t) cc_final: 0.8568 (p) REVERT: E 475 TYR cc_start: 0.7834 (OUTLIER) cc_final: 0.7118 (p90) REVERT: E 608 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8469 (tt) REVERT: F 83 ASP cc_start: 0.6420 (t0) cc_final: 0.6201 (t70) REVERT: F 151 MET cc_start: 0.6845 (OUTLIER) cc_final: 0.6273 (ptt) REVERT: F 213 ARG cc_start: 0.5675 (OUTLIER) cc_final: 0.4872 (mtp85) REVERT: F 225 GLU cc_start: 0.7107 (OUTLIER) cc_final: 0.6502 (tm-30) REVERT: F 350 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8692 (tt) REVERT: F 475 TYR cc_start: 0.8589 (OUTLIER) cc_final: 0.6914 (p90) REVERT: F 697 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7526 (pm20) REVERT: G 168 GLU cc_start: 0.8374 (tm-30) cc_final: 0.8159 (tm-30) REVERT: H 59 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7599 (pp20) REVERT: I 40 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8361 (mp) REVERT: K 20 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7037 (tm-30) REVERT: K 82 ASP cc_start: 0.8283 (t0) cc_final: 0.7486 (t0) REVERT: L 58 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8795 (mt) REVERT: L 163 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7977 (ttm-80) REVERT: L 168 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8448 (tm-30) REVERT: q 17 MET cc_start: 0.9041 (ttm) cc_final: 0.8660 (ttm) REVERT: q 168 GLU cc_start: 0.8354 (tm-30) cc_final: 0.8131 (tm-30) REVERT: r 59 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7683 (pp20) REVERT: t 118 THR cc_start: 0.9419 (OUTLIER) cc_final: 0.9064 (p) REVERT: u 20 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7765 (tm-30) REVERT: u 82 ASP cc_start: 0.8418 (t0) cc_final: 0.7751 (t0) REVERT: v 17 MET cc_start: 0.8250 (ttp) cc_final: 0.7925 (ttp) REVERT: v 58 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8885 (mt) REVERT: v 61 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.8688 (tptp) REVERT: v 163 ARG cc_start: 0.8774 (OUTLIER) cc_final: 0.8198 (ttm-80) REVERT: v 169 GLU cc_start: 0.7983 (tp30) cc_final: 0.7664 (tp30) REVERT: e 102 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7512 (tp30) REVERT: e 131 LEU cc_start: 0.8977 (mt) cc_final: 0.8711 (mm) REVERT: f 120 ILE cc_start: 0.4984 (OUTLIER) cc_final: 0.4495 (tp) REVERT: g 38 GLU cc_start: 0.8246 (tm-30) cc_final: 0.7555 (tm-30) REVERT: h 17 GLU cc_start: 0.8153 (mp0) cc_final: 0.7853 (mp0) REVERT: h 71 ARG cc_start: 0.8031 (OUTLIER) cc_final: 0.7696 (ptt-90) REVERT: j 111 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7676 (tm-30) REVERT: l 38 GLU cc_start: 0.8216 (tm-30) cc_final: 0.7627 (tm-30) REVERT: l 151 LYS cc_start: 0.5395 (tptt) cc_final: 0.4993 (ttpp) REVERT: i 134 GLN cc_start: 0.7843 (mt0) cc_final: 0.7612 (mt0) REVERT: k 39 LYS cc_start: 0.8433 (mmtt) cc_final: 0.7743 (tppt) REVERT: m 38 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7579 (tm-30) REVERT: m 53 ASN cc_start: 0.8456 (t0) cc_final: 0.8144 (t0) REVERT: m 151 LYS cc_start: 0.5543 (mmtt) cc_final: 0.5056 (pptt) REVERT: m 169 THR cc_start: -0.3077 (OUTLIER) cc_final: -0.3378 (m) REVERT: o 65 LEU cc_start: 0.7708 (OUTLIER) cc_final: 0.7354 (mp) REVERT: p 38 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7183 (tm-30) REVERT: N 111 GLU cc_start: 0.8119 (tm-30) cc_final: 0.7791 (tm-30) REVERT: O 38 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7700 (tm-30) REVERT: O 151 LYS cc_start: 0.5082 (tptt) cc_final: 0.4880 (ttpp) REVERT: O 156 ARG cc_start: 0.6458 (ppt170) cc_final: 0.6187 (ppt170) REVERT: O 167 ASN cc_start: -0.0815 (OUTLIER) cc_final: -0.2131 (m-40) REVERT: P 111 GLU cc_start: 0.8200 (tp30) cc_final: 0.7807 (tp30) REVERT: Q 68 ASP cc_start: 0.7833 (OUTLIER) cc_final: 0.7375 (p0) REVERT: R 151 LYS cc_start: 0.4269 (tptt) cc_final: 0.3727 (ptmm) REVERT: R 156 ARG cc_start: 0.6574 (ppt170) cc_final: 0.4005 (ppt170) REVERT: R 167 ASN cc_start: 0.0109 (OUTLIER) cc_final: -0.0443 (m110) outliers start: 563 outliers final: 454 residues processed: 1558 average time/residue: 1.0692 time to fit residues: 2992.2703 Evaluate side-chains 1571 residues out of total 14766 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 521 poor density : 1050 time to evaluate : 11.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain S residue 147 HIS Chi-restraints excluded: chain S residue 149 LEU Chi-restraints excluded: chain S residue 165 VAL Chi-restraints excluded: chain S residue 217 ILE Chi-restraints excluded: chain S residue 298 VAL Chi-restraints excluded: chain S residue 340 ASP Chi-restraints excluded: chain S residue 357 PHE Chi-restraints excluded: chain S residue 379 TYR Chi-restraints excluded: chain S residue 395 LEU Chi-restraints excluded: chain S residue 417 LEU Chi-restraints excluded: chain S residue 563 GLU Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 64 LEU Chi-restraints excluded: chain T residue 85 VAL Chi-restraints excluded: chain T residue 129 MET Chi-restraints excluded: chain T residue 147 HIS Chi-restraints excluded: chain T residue 149 LEU Chi-restraints excluded: chain T residue 217 ILE Chi-restraints excluded: chain T residue 226 ASP Chi-restraints excluded: chain T residue 273 GLN Chi-restraints excluded: chain T residue 298 VAL Chi-restraints excluded: chain T residue 313 LEU Chi-restraints excluded: chain T residue 357 PHE Chi-restraints excluded: chain T residue 365 ILE Chi-restraints excluded: chain T residue 384 LEU Chi-restraints excluded: chain T residue 407 LEU Chi-restraints excluded: chain T residue 410 ILE Chi-restraints excluded: chain T residue 456 THR Chi-restraints excluded: chain U residue 1 MET Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 64 LEU Chi-restraints excluded: chain U residue 91 ASN Chi-restraints excluded: chain U residue 147 HIS Chi-restraints excluded: chain U residue 180 ASN Chi-restraints excluded: chain U residue 271 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 340 ASP Chi-restraints excluded: chain U residue 379 TYR Chi-restraints excluded: chain U residue 393 SER Chi-restraints excluded: chain U residue 395 LEU Chi-restraints excluded: chain U residue 474 GLU Chi-restraints excluded: chain U residue 486 ILE Chi-restraints excluded: chain U residue 527 MET Chi-restraints excluded: chain U residue 561 LEU Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 76 VAL Chi-restraints excluded: chain V residue 91 ASN Chi-restraints excluded: chain V residue 131 MET Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 215 VAL Chi-restraints excluded: chain V residue 340 ASP Chi-restraints excluded: chain V residue 357 PHE Chi-restraints excluded: chain V residue 393 SER Chi-restraints excluded: chain V residue 395 LEU Chi-restraints excluded: chain V residue 563 GLU Chi-restraints excluded: chain W residue 36 SER Chi-restraints excluded: chain W residue 45 SER Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 118 ASP Chi-restraints excluded: chain W residue 131 MET Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 135 ILE Chi-restraints excluded: chain W residue 147 HIS Chi-restraints excluded: chain W residue 149 LEU Chi-restraints excluded: chain W residue 154 VAL Chi-restraints excluded: chain W residue 221 ILE Chi-restraints excluded: chain W residue 226 ASP Chi-restraints excluded: chain W residue 273 GLN Chi-restraints excluded: chain W residue 298 VAL Chi-restraints excluded: chain W residue 313 LEU Chi-restraints excluded: chain W residue 395 LEU Chi-restraints excluded: chain W residue 410 ILE Chi-restraints excluded: chain W residue 531 VAL Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain X residue 147 HIS Chi-restraints excluded: chain X residue 149 LEU Chi-restraints excluded: chain X residue 189 GLU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 298 VAL Chi-restraints excluded: chain X residue 340 ASP Chi-restraints excluded: chain X residue 357 PHE Chi-restraints excluded: chain X residue 379 TYR Chi-restraints excluded: chain X residue 395 LEU Chi-restraints excluded: chain X residue 417 LEU Chi-restraints excluded: chain X residue 563 GLU Chi-restraints excluded: chain Y residue 45 SER Chi-restraints excluded: chain Y residue 64 LEU Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 149 LEU Chi-restraints excluded: chain Y residue 154 VAL Chi-restraints excluded: chain Y residue 217 ILE Chi-restraints excluded: chain Y residue 226 ASP Chi-restraints excluded: chain Y residue 234 ILE Chi-restraints excluded: chain Y residue 271 VAL Chi-restraints excluded: chain Y residue 298 VAL Chi-restraints excluded: chain Y residue 340 ASP Chi-restraints excluded: chain Y residue 357 PHE Chi-restraints excluded: chain Y residue 395 LEU Chi-restraints excluded: chain Y residue 407 LEU Chi-restraints excluded: chain Y residue 408 ILE Chi-restraints excluded: chain Z residue 9 VAL Chi-restraints excluded: chain Z residue 64 LEU Chi-restraints excluded: chain Z residue 66 THR Chi-restraints excluded: chain Z residue 91 ASN Chi-restraints excluded: chain Z residue 118 ASP Chi-restraints excluded: chain Z residue 147 HIS Chi-restraints excluded: chain Z residue 149 LEU Chi-restraints excluded: chain Z residue 180 ASN Chi-restraints excluded: chain Z residue 271 VAL Chi-restraints excluded: chain Z residue 298 VAL Chi-restraints excluded: chain Z residue 340 ASP Chi-restraints excluded: chain Z residue 379 TYR Chi-restraints excluded: chain Z residue 393 SER Chi-restraints excluded: chain Z residue 395 LEU Chi-restraints excluded: chain Z residue 474 GLU Chi-restraints excluded: chain Z residue 486 ILE Chi-restraints excluded: chain Z residue 499 GLN Chi-restraints excluded: chain Z residue 524 SER Chi-restraints excluded: chain Z residue 561 LEU Chi-restraints excluded: chain a residue 64 LEU Chi-restraints excluded: chain a residue 76 VAL Chi-restraints excluded: chain a residue 85 VAL Chi-restraints excluded: chain a residue 129 MET Chi-restraints excluded: chain a residue 147 HIS Chi-restraints excluded: chain a residue 149 LEU Chi-restraints excluded: chain a residue 217 ILE Chi-restraints excluded: chain a residue 226 ASP Chi-restraints excluded: chain a residue 273 GLN Chi-restraints excluded: chain a residue 298 VAL Chi-restraints excluded: chain a residue 313 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 357 PHE Chi-restraints excluded: chain a residue 365 ILE Chi-restraints excluded: chain a residue 384 LEU Chi-restraints excluded: chain a residue 410 ILE Chi-restraints excluded: chain a residue 486 ILE Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 147 HIS Chi-restraints excluded: chain b residue 149 LEU Chi-restraints excluded: chain b residue 180 ASN Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 340 ASP Chi-restraints excluded: chain b residue 357 PHE Chi-restraints excluded: chain b residue 393 SER Chi-restraints excluded: chain b residue 395 LEU Chi-restraints excluded: chain b residue 401 LEU Chi-restraints excluded: chain b residue 563 GLU Chi-restraints excluded: chain c residue 36 SER Chi-restraints excluded: chain c residue 45 SER Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 118 ASP Chi-restraints excluded: chain c residue 134 THR Chi-restraints excluded: chain c residue 135 ILE Chi-restraints excluded: chain c residue 147 HIS Chi-restraints excluded: chain c residue 149 LEU Chi-restraints excluded: chain c residue 154 VAL Chi-restraints excluded: chain c residue 180 ASN Chi-restraints excluded: chain c residue 221 ILE Chi-restraints excluded: chain c residue 226 ASP Chi-restraints excluded: chain c residue 273 GLN Chi-restraints excluded: chain c residue 298 VAL Chi-restraints excluded: chain c residue 313 LEU Chi-restraints excluded: chain c residue 395 LEU Chi-restraints excluded: chain c residue 517 LEU Chi-restraints excluded: chain d residue 64 LEU Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain d residue 134 THR Chi-restraints excluded: chain d residue 147 HIS Chi-restraints excluded: chain d residue 149 LEU Chi-restraints excluded: chain d residue 217 ILE Chi-restraints excluded: chain d residue 221 ILE Chi-restraints excluded: chain d residue 226 ASP Chi-restraints excluded: chain d residue 228 CYS Chi-restraints excluded: chain d residue 234 ILE Chi-restraints excluded: chain d residue 271 VAL Chi-restraints excluded: chain d residue 298 VAL Chi-restraints excluded: chain d residue 332 LEU Chi-restraints excluded: chain d residue 340 ASP Chi-restraints excluded: chain d residue 357 PHE Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 408 ILE Chi-restraints excluded: chain d residue 519 GLU Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 91 LEU Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 468 ASP Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 494 VAL Chi-restraints excluded: chain A residue 516 MET Chi-restraints excluded: chain A residue 541 SER Chi-restraints excluded: chain A residue 606 THR Chi-restraints excluded: chain A residue 719 ILE Chi-restraints excluded: chain A residue 757 THR Chi-restraints excluded: chain A residue 760 LEU Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 CYS Chi-restraints excluded: chain A residue 789 ARG Chi-restraints excluded: chain A residue 790 VAL Chi-restraints excluded: chain B residue 40 GLU Chi-restraints excluded: chain B residue 61 THR Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 91 LEU Chi-restraints excluded: chain B residue 98 VAL Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 ASP Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 254 HIS Chi-restraints excluded: chain B residue 270 ASP Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 363 VAL Chi-restraints excluded: chain B residue 391 SER Chi-restraints excluded: chain B residue 409 THR Chi-restraints excluded: chain B residue 475 TYR Chi-restraints excluded: chain B residue 494 VAL Chi-restraints excluded: chain B residue 516 MET Chi-restraints excluded: chain B residue 658 THR Chi-restraints excluded: chain B residue 666 THR Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 697 GLU Chi-restraints excluded: chain B residue 760 LEU Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 788 CYS Chi-restraints excluded: chain B residue 792 SER Chi-restraints excluded: chain C residue 16 SER Chi-restraints excluded: chain C residue 61 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 124 ASP Chi-restraints excluded: chain C residue 151 MET Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 254 HIS Chi-restraints excluded: chain C residue 270 ASP Chi-restraints excluded: chain C residue 298 HIS Chi-restraints excluded: chain C residue 305 MET Chi-restraints excluded: chain C residue 310 VAL Chi-restraints excluded: chain C residue 350 LEU Chi-restraints excluded: chain C residue 391 SER Chi-restraints excluded: chain C residue 409 THR Chi-restraints excluded: chain C residue 436 THR Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 475 TYR Chi-restraints excluded: chain C residue 479 ASP Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 494 VAL Chi-restraints excluded: chain C residue 516 MET Chi-restraints excluded: chain C residue 541 SER Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 567 VAL Chi-restraints excluded: chain C residue 608 LEU Chi-restraints excluded: chain C residue 696 LYS Chi-restraints excluded: chain C residue 697 GLU Chi-restraints excluded: chain C residue 719 ILE Chi-restraints excluded: chain C residue 729 MET Chi-restraints excluded: chain C residue 760 LEU Chi-restraints excluded: chain C residue 784 SER Chi-restraints excluded: chain C residue 788 CYS Chi-restraints excluded: chain C residue 791 GLN Chi-restraints excluded: chain D residue 15 VAL Chi-restraints excluded: chain D residue 91 LEU Chi-restraints excluded: chain D residue 98 VAL Chi-restraints excluded: chain D residue 114 SER Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 298 HIS Chi-restraints excluded: chain D residue 390 ILE Chi-restraints excluded: chain D residue 409 THR Chi-restraints excluded: chain D residue 421 LEU Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 494 VAL Chi-restraints excluded: chain D residue 516 MET Chi-restraints excluded: chain D residue 541 SER Chi-restraints excluded: chain D residue 566 CYS Chi-restraints excluded: chain D residue 606 THR Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 757 THR Chi-restraints excluded: chain D residue 760 LEU Chi-restraints excluded: chain D residue 784 SER Chi-restraints excluded: chain D residue 794 GLU Chi-restraints excluded: chain E residue 3 LEU Chi-restraints excluded: chain E residue 40 GLU Chi-restraints excluded: chain E residue 61 THR Chi-restraints excluded: chain E residue 91 LEU Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 124 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 242 VAL Chi-restraints excluded: chain E residue 254 HIS Chi-restraints excluded: chain E residue 270 ASP Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 391 SER Chi-restraints excluded: chain E residue 409 THR Chi-restraints excluded: chain E residue 475 TYR Chi-restraints excluded: chain E residue 494 VAL Chi-restraints excluded: chain E residue 516 MET Chi-restraints excluded: chain E residue 527 ILE Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 666 THR Chi-restraints excluded: chain E residue 667 MET Chi-restraints excluded: chain E residue 697 GLU Chi-restraints excluded: chain E residue 760 LEU Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 788 CYS Chi-restraints excluded: chain E residue 792 SER Chi-restraints excluded: chain F residue 16 SER Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 98 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 151 MET Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 213 ARG Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 254 HIS Chi-restraints excluded: chain F residue 270 ASP Chi-restraints excluded: chain F residue 298 HIS Chi-restraints excluded: chain F residue 310 VAL Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 381 THR Chi-restraints excluded: chain F residue 391 SER Chi-restraints excluded: chain F residue 409 THR Chi-restraints excluded: chain F residue 475 TYR Chi-restraints excluded: chain F residue 479 ASP Chi-restraints excluded: chain F residue 484 ILE Chi-restraints excluded: chain F residue 494 VAL Chi-restraints excluded: chain F residue 516 MET Chi-restraints excluded: chain F residue 541 SER Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 567 VAL Chi-restraints excluded: chain F residue 666 THR Chi-restraints excluded: chain F residue 695 LEU Chi-restraints excluded: chain F residue 697 GLU Chi-restraints excluded: chain F residue 719 ILE Chi-restraints excluded: chain F residue 760 LEU Chi-restraints excluded: chain F residue 788 CYS Chi-restraints excluded: chain F residue 796 GLU Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 104 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 164 SER Chi-restraints excluded: chain H residue 59 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain I residue 40 LEU Chi-restraints excluded: chain I residue 88 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 189 VAL Chi-restraints excluded: chain I residue 193 ILE Chi-restraints excluded: chain J residue 32 LEU Chi-restraints excluded: chain K residue 17 MET Chi-restraints excluded: chain K residue 20 GLU Chi-restraints excluded: chain K residue 62 LEU Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 VAL Chi-restraints excluded: chain L residue 115 ASP Chi-restraints excluded: chain L residue 163 ARG Chi-restraints excluded: chain q residue 43 VAL Chi-restraints excluded: chain q residue 104 ASN Chi-restraints excluded: chain q residue 115 ASP Chi-restraints excluded: chain q residue 148 SER Chi-restraints excluded: chain q residue 164 SER Chi-restraints excluded: chain r residue 40 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 91 VAL Chi-restraints excluded: chain r residue 96 ASP Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain s residue 115 ASP Chi-restraints excluded: chain s residue 118 THR Chi-restraints excluded: chain s residue 193 ILE Chi-restraints excluded: chain t residue 118 THR Chi-restraints excluded: chain u residue 17 MET Chi-restraints excluded: chain u residue 20 GLU Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 96 ASP Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 61 LYS Chi-restraints excluded: chain v residue 91 VAL Chi-restraints excluded: chain v residue 115 ASP Chi-restraints excluded: chain v residue 163 ARG Chi-restraints excluded: chain e residue 7 ILE Chi-restraints excluded: chain e residue 32 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 171 VAL Chi-restraints excluded: chain f residue 17 GLU Chi-restraints excluded: chain f residue 50 VAL Chi-restraints excluded: chain f residue 120 ILE Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 19 THR Chi-restraints excluded: chain g residue 28 GLU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 92 THR Chi-restraints excluded: chain g residue 103 LYS Chi-restraints excluded: chain g residue 120 ILE Chi-restraints excluded: chain g residue 147 ASP Chi-restraints excluded: chain g residue 150 THR Chi-restraints excluded: chain g residue 176 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 46 ASN Chi-restraints excluded: chain h residue 48 PHE Chi-restraints excluded: chain h residue 59 ILE Chi-restraints excluded: chain h residue 71 ARG Chi-restraints excluded: chain h residue 77 VAL Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 118 GLN Chi-restraints excluded: chain j residue 11 ASN Chi-restraints excluded: chain j residue 50 VAL Chi-restraints excluded: chain j residue 65 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 117 LYS Chi-restraints excluded: chain j residue 172 ASP Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 19 THR Chi-restraints excluded: chain l residue 28 GLU Chi-restraints excluded: chain l residue 48 PHE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 131 LEU Chi-restraints excluded: chain l residue 147 ASP Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 166 LEU Chi-restraints excluded: chain i residue 171 VAL Chi-restraints excluded: chain k residue 11 ASN Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 144 ASN Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 169 THR Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 32 VAL Chi-restraints excluded: chain n residue 48 PHE Chi-restraints excluded: chain n residue 59 ILE Chi-restraints excluded: chain n residue 71 ARG Chi-restraints excluded: chain n residue 112 LEU Chi-restraints excluded: chain n residue 149 VAL Chi-restraints excluded: chain o residue 17 GLU Chi-restraints excluded: chain o residue 50 VAL Chi-restraints excluded: chain o residue 52 THR Chi-restraints excluded: chain o residue 57 LYS Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain o residue 167 ASN Chi-restraints excluded: chain o residue 172 ASP Chi-restraints excluded: chain p residue 28 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 50 VAL Chi-restraints excluded: chain p residue 92 THR Chi-restraints excluded: chain p residue 103 LYS Chi-restraints excluded: chain p residue 176 ASN Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 7 ILE Chi-restraints excluded: chain M residue 32 VAL Chi-restraints excluded: chain M residue 46 ASN Chi-restraints excluded: chain M residue 48 PHE Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 89 ASP Chi-restraints excluded: chain M residue 149 VAL Chi-restraints excluded: chain N residue 50 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 172 ASP Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 28 GLU Chi-restraints excluded: chain O residue 48 PHE Chi-restraints excluded: chain O residue 58 LYS Chi-restraints excluded: chain O residue 59 ILE Chi-restraints excluded: chain O residue 131 LEU Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 167 ASN Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 59 ILE Chi-restraints excluded: chain P residue 149 VAL Chi-restraints excluded: chain P residue 171 VAL Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 50 VAL Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain Q residue 68 ASP Chi-restraints excluded: chain R residue 1 MET Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 120 ILE Chi-restraints excluded: chain R residue 150 THR Chi-restraints excluded: chain R residue 167 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1722 random chunks: chunk 837 optimal weight: 10.0000 chunk 1085 optimal weight: 9.9990 chunk 1455 optimal weight: 4.9990 chunk 418 optimal weight: 8.9990 chunk 1259 optimal weight: 1.9990 chunk 201 optimal weight: 0.9980 chunk 379 optimal weight: 9.9990 chunk 1368 optimal weight: 0.9990 chunk 572 optimal weight: 2.9990 chunk 1405 optimal weight: 10.0000 chunk 173 optimal weight: 0.1980 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** T 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 515 GLN W 78 HIS X 258 GLN ** Y 229 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 533 ASN ** Z 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 84 ASN ** C 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 539 GLN D 791 GLN ** D 800 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 84 ASN ** E 791 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 HIS ** J 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 182 HIS L 35 GLN L 131 GLN ** L 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 131 GLN ** v 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS ** f 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 146 GLN ** l 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.140121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.104578 restraints weight = 285005.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.105960 restraints weight = 156623.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.106222 restraints weight = 108515.145| |-----------------------------------------------------------------------------| r_work (final): 0.3442 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.2462 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 136446 Z= 0.174 Angle : 0.589 17.633 185016 Z= 0.308 Chirality : 0.043 0.297 21618 Planarity : 0.004 0.065 24300 Dihedral : 4.545 53.966 18721 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 10.53 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.54 % Favored : 94.33 % Rotamer: Outliers : 3.83 % Allowed : 27.65 % Favored : 68.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.07), residues: 17340 helix: 2.20 (0.07), residues: 5170 sheet: 0.06 (0.10), residues: 3374 loop : -0.68 (0.07), residues: 8796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP D 798 HIS 0.009 0.001 HIS X 93 PHE 0.024 0.001 PHE F 638 TYR 0.046 0.001 TYR Z 392 ARG 0.008 0.000 ARG e 135 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40634.80 seconds wall clock time: 706 minutes 24.91 seconds (42384.91 seconds total)