Starting phenix.real_space_refine on Tue Mar 12 11:06:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jau_6366/03_2024/3jau_6366.pdb" } resolution = 4.8 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 ------------------------------------------------------------------------------- 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= -0.000 sd= 0.182 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 300 5.16 5 C 72660 2.51 5 N 18720 2.21 5 O 23220 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H GLU 10": "OE1" <-> "OE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 89": "OE1" <-> "OE2" Residue "H PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 10": "OE1" <-> "OE2" Residue "C GLU 46": "OE1" <-> "OE2" Residue "C TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 89": "OE1" <-> "OE2" Residue "C PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 10": "OE1" <-> "OE2" Residue "F GLU 46": "OE1" <-> "OE2" Residue "F TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 89": "OE1" <-> "OE2" Residue "F PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 10": "OE1" <-> "OE2" Residue "J GLU 46": "OE1" <-> "OE2" Residue "J TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 89": "OE1" <-> "OE2" Residue "J PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 10": "OE1" <-> "OE2" Residue "N GLU 46": "OE1" <-> "OE2" Residue "N TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 89": "OE1" <-> "OE2" Residue "N PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 10": "OE1" <-> "OE2" Residue "Q GLU 46": "OE1" <-> "OE2" Residue "Q TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 89": "OE1" <-> "OE2" Residue "Q PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 10": "OE1" <-> "OE2" Residue "T GLU 46": "OE1" <-> "OE2" Residue "T TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 89": "OE1" <-> "OE2" Residue "T PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 10": "OE1" <-> "OE2" Residue "W GLU 46": "OE1" <-> "OE2" Residue "W TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 10": "OE1" <-> "OE2" Residue "Z GLU 46": "OE1" <-> "OE2" Residue "Z TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 89": "OE1" <-> "OE2" Residue "Z PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 10": "OE1" <-> "OE2" Residue "2 GLU 46": "OE1" <-> "OE2" Residue "2 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 89": "OE1" <-> "OE2" Residue "2 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 10": "OE1" <-> "OE2" Residue "5 GLU 46": "OE1" <-> "OE2" Residue "5 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 89": "OE1" <-> "OE2" Residue "5 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 10": "OE1" <-> "OE2" Residue "8 GLU 46": "OE1" <-> "OE2" Residue "8 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 89": "OE1" <-> "OE2" Residue "8 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 10": "OE1" <-> "OE2" Residue "b GLU 46": "OE1" <-> "OE2" Residue "b TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 89": "OE1" <-> "OE2" Residue "b PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 10": "OE1" <-> "OE2" Residue "e GLU 46": "OE1" <-> "OE2" Residue "e TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 89": "OE1" <-> "OE2" Residue "e PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 10": "OE1" <-> "OE2" Residue "h GLU 46": "OE1" <-> "OE2" Residue "h TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 89": "OE1" <-> "OE2" Residue "h PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 10": "OE1" <-> "OE2" Residue "k GLU 46": "OE1" <-> "OE2" Residue "k TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 89": "OE1" <-> "OE2" Residue "k PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 10": "OE1" <-> "OE2" Residue "n GLU 46": "OE1" <-> "OE2" Residue "n TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 89": "OE1" <-> "OE2" Residue "n PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 10": "OE1" <-> "OE2" Residue "q GLU 46": "OE1" <-> "OE2" Residue "q TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 89": "OE1" <-> "OE2" Residue "q PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 10": "OE1" <-> "OE2" Residue "t GLU 46": "OE1" <-> "OE2" Residue "t TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 89": "OE1" <-> "OE2" Residue "t PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 10": "OE1" <-> "OE2" Residue "w GLU 46": "OE1" <-> "OE2" Residue "w TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 89": "OE1" <-> "OE2" Residue "w PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 10": "OE1" <-> "OE2" Residue "z GLU 46": "OE1" <-> "OE2" Residue "z TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 89": "OE1" <-> "OE2" Residue "z PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 10": "OE1" <-> "OE2" Residue "AC GLU 46": "OE1" <-> "OE2" Residue "AC TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 89": "OE1" <-> "OE2" Residue "AC PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 10": "OE1" <-> "OE2" Residue "AF GLU 46": "OE1" <-> "OE2" Residue "AF TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 89": "OE1" <-> "OE2" Residue "AF PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 10": "OE1" <-> "OE2" Residue "AI GLU 46": "OE1" <-> "OE2" Residue "AI TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 89": "OE1" <-> "OE2" Residue "AI PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 10": "OE1" <-> "OE2" Residue "AL GLU 46": "OE1" <-> "OE2" Residue "AL TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 89": "OE1" <-> "OE2" Residue "AL PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 10": "OE1" <-> "OE2" Residue "AO GLU 46": "OE1" <-> "OE2" Residue "AO TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 89": "OE1" <-> "OE2" Residue "AO PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR GLU 10": "OE1" <-> "OE2" Residue "AR GLU 46": "OE1" <-> "OE2" Residue "AR TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR GLU 89": "OE1" <-> "OE2" Residue "AR PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU GLU 10": "OE1" <-> "OE2" Residue "AU GLU 46": "OE1" <-> "OE2" Residue "AU TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU GLU 89": "OE1" <-> "OE2" Residue "AU PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX GLU 10": "OE1" <-> "OE2" Residue "AX GLU 46": "OE1" <-> "OE2" Residue "AX TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX GLU 89": "OE1" <-> "OE2" Residue "AX PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 GLU 10": "OE1" <-> "OE2" Residue "A0 GLU 46": "OE1" <-> "OE2" Residue "A0 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 GLU 89": "OE1" <-> "OE2" Residue "A0 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 10": "OE1" <-> "OE2" Residue "A3 GLU 46": "OE1" <-> "OE2" Residue "A3 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 89": "OE1" <-> "OE2" Residue "A3 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 GLU 10": "OE1" <-> "OE2" Residue "A6 GLU 46": "OE1" <-> "OE2" Residue "A6 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 GLU 89": "OE1" <-> "OE2" Residue "A6 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 GLU 10": "OE1" <-> "OE2" Residue "A9 GLU 46": "OE1" <-> "OE2" Residue "A9 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 GLU 89": "OE1" <-> "OE2" Residue "A9 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC GLU 10": "OE1" <-> "OE2" Residue "BC GLU 46": "OE1" <-> "OE2" Residue "BC TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC GLU 89": "OE1" <-> "OE2" Residue "BC PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF GLU 10": "OE1" <-> "OE2" Residue "BF GLU 46": "OE1" <-> "OE2" Residue "BF TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF GLU 89": "OE1" <-> "OE2" Residue "BF PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI GLU 10": "OE1" <-> "OE2" Residue "BI GLU 46": "OE1" <-> "OE2" Residue "BI TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI GLU 89": "OE1" <-> "OE2" Residue "BI PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL GLU 10": "OE1" <-> "OE2" Residue "BL GLU 46": "OE1" <-> "OE2" Residue "BL TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL GLU 89": "OE1" <-> "OE2" Residue "BL PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO GLU 10": "OE1" <-> "OE2" Residue "BO GLU 46": "OE1" <-> "OE2" Residue "BO TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO GLU 89": "OE1" <-> "OE2" Residue "BO PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR GLU 10": "OE1" <-> "OE2" Residue "BR GLU 46": "OE1" <-> "OE2" Residue "BR TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR GLU 89": "OE1" <-> "OE2" Residue "BR PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU GLU 10": "OE1" <-> "OE2" Residue "BU GLU 46": "OE1" <-> "OE2" Residue "BU TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU GLU 89": "OE1" <-> "OE2" Residue "BU PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX GLU 10": "OE1" <-> "OE2" Residue "BX GLU 46": "OE1" <-> "OE2" Residue "BX TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX GLU 89": "OE1" <-> "OE2" Residue "BX PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 GLU 10": "OE1" <-> "OE2" Residue "B0 GLU 46": "OE1" <-> "OE2" Residue "B0 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 GLU 89": "OE1" <-> "OE2" Residue "B0 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 10": "OE1" <-> "OE2" Residue "B3 GLU 46": "OE1" <-> "OE2" Residue "B3 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 89": "OE1" <-> "OE2" Residue "B3 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 GLU 10": "OE1" <-> "OE2" Residue "B6 GLU 46": "OE1" <-> "OE2" Residue "B6 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 GLU 89": "OE1" <-> "OE2" Residue "B6 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 GLU 10": "OE1" <-> "OE2" Residue "B9 GLU 46": "OE1" <-> "OE2" Residue "B9 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 GLU 89": "OE1" <-> "OE2" Residue "B9 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC GLU 10": "OE1" <-> "OE2" Residue "CC GLU 46": "OE1" <-> "OE2" Residue "CC TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC GLU 89": "OE1" <-> "OE2" Residue "CC PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF GLU 10": "OE1" <-> "OE2" Residue "CF GLU 46": "OE1" <-> "OE2" Residue "CF TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF GLU 89": "OE1" <-> "OE2" Residue "CF PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI GLU 10": "OE1" <-> "OE2" Residue "CI GLU 46": "OE1" <-> "OE2" Residue "CI TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI GLU 89": "OE1" <-> "OE2" Residue "CI PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL GLU 10": "OE1" <-> "OE2" Residue "CL GLU 46": "OE1" <-> "OE2" Residue "CL TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL GLU 89": "OE1" <-> "OE2" Residue "CL PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO GLU 10": "OE1" <-> "OE2" Residue "CO GLU 46": "OE1" <-> "OE2" Residue "CO TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO GLU 89": "OE1" <-> "OE2" Residue "CO PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR GLU 10": "OE1" <-> "OE2" Residue "CR GLU 46": "OE1" <-> "OE2" Residue "CR TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR GLU 89": "OE1" <-> "OE2" Residue "CR PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU GLU 10": "OE1" <-> "OE2" Residue "CU GLU 46": "OE1" <-> "OE2" Residue "CU TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU GLU 89": "OE1" <-> "OE2" Residue "CU PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX GLU 10": "OE1" <-> "OE2" Residue "CX GLU 46": "OE1" <-> "OE2" Residue "CX TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX GLU 89": "OE1" <-> "OE2" Residue "CX PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 GLU 10": "OE1" <-> "OE2" Residue "C0 GLU 46": "OE1" <-> "OE2" Residue "C0 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 GLU 89": "OE1" <-> "OE2" Residue "C0 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 10": "OE1" <-> "OE2" Residue "C3 GLU 46": "OE1" <-> "OE2" Residue "C3 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 89": "OE1" <-> "OE2" Residue "C3 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 GLU 10": "OE1" <-> "OE2" Residue "C6 GLU 46": "OE1" <-> "OE2" Residue "C6 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 GLU 89": "OE1" <-> "OE2" Residue "C6 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 GLU 10": "OE1" <-> "OE2" Residue "C9 GLU 46": "OE1" <-> "OE2" Residue "C9 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 GLU 89": "OE1" <-> "OE2" Residue "C9 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC GLU 10": "OE1" <-> "OE2" Residue "DC GLU 46": "OE1" <-> "OE2" Residue "DC TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC GLU 89": "OE1" <-> "OE2" Residue "DC PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF GLU 10": "OE1" <-> "OE2" Residue "DF GLU 46": "OE1" <-> "OE2" Residue "DF TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF GLU 89": "OE1" <-> "OE2" Residue "DF PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI GLU 10": "OE1" <-> "OE2" Residue "DI GLU 46": "OE1" <-> "OE2" Residue "DI TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI GLU 89": "OE1" <-> "OE2" Residue "DI PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 114900 Number of models: 1 Model: "" Number of chains: 180 Chain: "A" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "H" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "L" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "B" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "C" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "D" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "E" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "F" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "G" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "I" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "J" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "K" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "M" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "N" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "O" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "P" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "Q" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "R" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "S" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "T" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "U" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "V" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "W" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "X" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "Y" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "Z" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "0" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "1" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "2" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "3" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "4" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "5" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "6" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "7" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "8" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "9" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "a" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "b" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "c" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "d" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "e" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "f" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "g" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "h" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "i" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "j" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "k" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "l" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "m" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "n" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "o" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "p" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "q" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "r" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "s" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "t" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "u" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "v" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "w" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "x" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "y" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "z" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AA" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AB" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AC" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AD" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AE" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AF" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AG" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AH" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AI" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AJ" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AK" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AL" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AM" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AN" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AO" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AP" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AQ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AR" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AS" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AT" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AU" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AV" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AW" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "AX" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "AY" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "AZ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "A0" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "A1" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "A2" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "A3" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "A4" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "A5" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "A6" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "A7" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "A8" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "A9" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BA" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BB" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BC" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BD" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BE" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BF" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BG" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BH" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BI" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BJ" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BK" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BL" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BM" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BN" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BO" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BP" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BQ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BR" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BS" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BT" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BU" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BV" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BW" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "BX" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "BY" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "BZ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "B0" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "B1" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "B2" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "B3" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "B4" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "B5" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "B6" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "B7" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "B8" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "B9" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CA" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CB" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CC" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CD" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CE" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CF" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CG" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CH" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CI" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CJ" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CK" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CL" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CM" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CN" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CO" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CP" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CQ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CR" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CS" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CT" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CU" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CV" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CW" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "CX" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "CY" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "CZ" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "C0" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "C1" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "C2" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "C3" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "C4" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "C5" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "C6" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "C7" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "C8" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "C9" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "DA" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "DB" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "DC" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "DD" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "DE" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "DF" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "DG" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Chain: "DH" Number of atoms: 142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 142 Classifications: {'peptide': 17} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 15} Chain: "DI" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 920 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "DJ" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 853 Classifications: {'peptide': 111} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 104} Time building chain proxies: 43.04, per 1000 atoms: 0.37 Number of scatterers: 114900 At special positions: 0 Unit cell: (377.69, 377.69, 377.69, 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 300 16.00 O 23220 8.00 N 18720 7.00 C 72660 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=60, symmetry=0 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.01 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.01 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.01 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 96 " distance=2.01 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.01 Simple disulfide: pdb=" SG CYS Q 22 " - pdb=" SG CYS Q 96 " distance=2.01 Simple disulfide: pdb=" SG CYS T 22 " - pdb=" SG CYS T 96 " distance=2.01 Simple disulfide: pdb=" SG CYS W 22 " - pdb=" SG CYS W 96 " distance=2.01 Simple disulfide: pdb=" SG CYS Z 22 " - pdb=" SG CYS Z 96 " distance=2.01 Simple disulfide: pdb=" SG CYS 2 22 " - pdb=" SG CYS 2 96 " distance=2.01 Simple disulfide: pdb=" SG CYS 5 22 " - pdb=" SG CYS 5 96 " distance=2.01 Simple disulfide: pdb=" SG CYS 8 22 " - pdb=" SG CYS 8 96 " distance=2.01 Simple disulfide: pdb=" SG CYS b 22 " - pdb=" SG CYS b 96 " distance=2.01 Simple disulfide: pdb=" SG CYS e 22 " - pdb=" SG CYS e 96 " distance=2.01 Simple disulfide: pdb=" SG CYS h 22 " - pdb=" SG CYS h 96 " distance=2.01 Simple disulfide: pdb=" SG CYS k 22 " - pdb=" SG CYS k 96 " distance=2.01 Simple disulfide: pdb=" SG CYS n 22 " - pdb=" SG CYS n 96 " distance=2.01 Simple disulfide: pdb=" SG CYS q 22 " - pdb=" SG CYS q 96 " distance=2.01 Simple disulfide: pdb=" SG CYS t 22 " - pdb=" SG CYS t 96 " distance=2.01 Simple disulfide: pdb=" SG CYS w 22 " - pdb=" SG CYS w 96 " distance=2.01 Simple disulfide: pdb=" SG CYS z 22 " - pdb=" SG CYS z 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAC 22 " - pdb=" SG CYSAC 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAF 22 " - pdb=" SG CYSAF 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAI 22 " - pdb=" SG CYSAI 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAL 22 " - pdb=" SG CYSAL 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAO 22 " - pdb=" SG CYSAO 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAR 22 " - pdb=" SG CYSAR 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAU 22 " - pdb=" SG CYSAU 96 " distance=2.01 Simple disulfide: pdb=" SG CYSAX 22 " - pdb=" SG CYSAX 96 " distance=2.01 Simple disulfide: pdb=" SG CYSA0 22 " - pdb=" SG CYSA0 96 " distance=2.01 Simple disulfide: pdb=" SG CYSA3 22 " - pdb=" SG CYSA3 96 " distance=2.01 Simple disulfide: pdb=" SG CYSA6 22 " - pdb=" SG CYSA6 96 " distance=2.01 Simple disulfide: pdb=" SG CYSA9 22 " - pdb=" SG CYSA9 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBC 22 " - pdb=" SG CYSBC 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBF 22 " - pdb=" SG CYSBF 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBI 22 " - pdb=" SG CYSBI 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBL 22 " - pdb=" SG CYSBL 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBO 22 " - pdb=" SG CYSBO 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBR 22 " - pdb=" SG CYSBR 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBU 22 " - pdb=" SG CYSBU 96 " distance=2.01 Simple disulfide: pdb=" SG CYSBX 22 " - pdb=" SG CYSBX 96 " distance=2.01 Simple disulfide: pdb=" SG CYSB0 22 " - pdb=" SG CYSB0 96 " distance=2.01 Simple disulfide: pdb=" SG CYSB3 22 " - pdb=" SG CYSB3 96 " distance=2.01 Simple disulfide: pdb=" SG CYSB6 22 " - pdb=" SG CYSB6 96 " distance=2.01 Simple disulfide: pdb=" SG CYSB9 22 " - pdb=" SG CYSB9 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCC 22 " - pdb=" SG CYSCC 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCF 22 " - pdb=" SG CYSCF 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCI 22 " - pdb=" SG CYSCI 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCL 22 " - pdb=" SG CYSCL 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCO 22 " - pdb=" SG CYSCO 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCR 22 " - pdb=" SG CYSCR 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCU 22 " - pdb=" SG CYSCU 96 " distance=2.01 Simple disulfide: pdb=" SG CYSCX 22 " - pdb=" SG CYSCX 96 " distance=2.01 Simple disulfide: pdb=" SG CYSC0 22 " - pdb=" SG CYSC0 96 " distance=2.01 Simple disulfide: pdb=" SG CYSC3 22 " - pdb=" SG CYSC3 96 " distance=2.01 Simple disulfide: pdb=" SG CYSC6 22 " - pdb=" SG CYSC6 96 " distance=2.01 Simple disulfide: pdb=" SG CYSC9 22 " - pdb=" SG CYSC9 96 " distance=2.01 Simple disulfide: pdb=" SG CYSDC 22 " - pdb=" SG CYSDC 96 " distance=2.01 Simple disulfide: pdb=" SG CYSDF 22 " - pdb=" SG CYSDF 96 " distance=2.01 Simple disulfide: pdb=" SG CYSDI 22 " - pdb=" SG CYSDI 96 " distance=2.01 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: 29.77 Conformation dependent library (CDL) restraints added in 14.9 seconds 28680 Ramachandran restraints generated. 14340 Oldfield, 0 Emsley, 14340 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26640 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 300 sheets defined 7.8% alpha, 36.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.35 Creating SS restraints... Processing helix chain 'A' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU A 220 " --> pdb=" O GLU A 217 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 65 Processing helix chain 'H' and resid 87 through 91 Processing helix chain 'L' and resid 84 through 88 Processing helix chain 'B' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU B 220 " --> pdb=" O GLU B 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 62 through 65 Processing helix chain 'C' and resid 87 through 91 Processing helix chain 'D' and resid 84 through 88 Processing helix chain 'E' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU E 220 " --> pdb=" O GLU E 217 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 65 Processing helix chain 'F' and resid 87 through 91 Processing helix chain 'G' and resid 84 through 88 Processing helix chain 'I' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU I 220 " --> pdb=" O GLU I 217 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 65 Processing helix chain 'J' and resid 87 through 91 Processing helix chain 'K' and resid 84 through 88 Processing helix chain 'M' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU M 220 " --> pdb=" O GLU M 217 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 65 Processing helix chain 'N' and resid 87 through 91 Processing helix chain 'O' and resid 84 through 88 Processing helix chain 'P' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU P 220 " --> pdb=" O GLU P 217 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 65 Processing helix chain 'Q' and resid 87 through 91 Processing helix chain 'R' and resid 84 through 88 Processing helix chain 'S' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU S 220 " --> pdb=" O GLU S 217 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 65 Processing helix chain 'T' and resid 87 through 91 Processing helix chain 'U' and resid 84 through 88 Processing helix chain 'V' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU V 220 " --> pdb=" O GLU V 217 " (cutoff:3.500A) Processing helix chain 'W' and resid 62 through 65 Processing helix chain 'W' and resid 87 through 91 Processing helix chain 'X' and resid 84 through 88 Processing helix chain 'Y' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU Y 220 " --> pdb=" O GLU Y 217 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 65 Processing helix chain 'Z' and resid 87 through 91 Processing helix chain '0' and resid 84 through 88 Processing helix chain '1' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU 1 220 " --> pdb=" O GLU 1 217 " (cutoff:3.500A) Processing helix chain '2' and resid 62 through 65 Processing helix chain '2' and resid 87 through 91 Processing helix chain '3' and resid 84 through 88 Processing helix chain '4' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU 4 220 " --> pdb=" O GLU 4 217 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 65 Processing helix chain '5' and resid 87 through 91 Processing helix chain '6' and resid 84 through 88 Processing helix chain '7' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU 7 220 " --> pdb=" O GLU 7 217 " (cutoff:3.500A) Processing helix chain '8' and resid 62 through 65 Processing helix chain '8' and resid 87 through 91 Processing helix chain '9' and resid 84 through 88 Processing helix chain 'a' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU a 220 " --> pdb=" O GLU a 217 " (cutoff:3.500A) Processing helix chain 'b' and resid 62 through 65 Processing helix chain 'b' and resid 87 through 91 Processing helix chain 'c' and resid 84 through 88 Processing helix chain 'd' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU d 220 " --> pdb=" O GLU d 217 " (cutoff:3.500A) Processing helix chain 'e' and resid 62 through 65 Processing helix chain 'e' and resid 87 through 91 Processing helix chain 'f' and resid 84 through 88 Processing helix chain 'g' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU g 220 " --> pdb=" O GLU g 217 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 65 Processing helix chain 'h' and resid 87 through 91 Processing helix chain 'i' and resid 84 through 88 Processing helix chain 'j' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU j 220 " --> pdb=" O GLU j 217 " (cutoff:3.500A) Processing helix chain 'k' and resid 62 through 65 Processing helix chain 'k' and resid 87 through 91 Processing helix chain 'l' and resid 84 through 88 Processing helix chain 'm' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU m 220 " --> pdb=" O GLU m 217 " (cutoff:3.500A) Processing helix chain 'n' and resid 62 through 65 Processing helix chain 'n' and resid 87 through 91 Processing helix chain 'o' and resid 84 through 88 Processing helix chain 'p' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU p 220 " --> pdb=" O GLU p 217 " (cutoff:3.500A) Processing helix chain 'q' and resid 62 through 65 Processing helix chain 'q' and resid 87 through 91 Processing helix chain 'r' and resid 84 through 88 Processing helix chain 's' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU s 220 " --> pdb=" O GLU s 217 " (cutoff:3.500A) Processing helix chain 't' and resid 62 through 65 Processing helix chain 't' and resid 87 through 91 Processing helix chain 'u' and resid 84 through 88 Processing helix chain 'v' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU v 220 " --> pdb=" O GLU v 217 " (cutoff:3.500A) Processing helix chain 'w' and resid 62 through 65 Processing helix chain 'w' and resid 87 through 91 Processing helix chain 'x' and resid 84 through 88 Processing helix chain 'y' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEU y 220 " --> pdb=" O GLU y 217 " (cutoff:3.500A) Processing helix chain 'z' and resid 62 through 65 Processing helix chain 'z' and resid 87 through 91 Processing helix chain 'AA' and resid 84 through 88 Processing helix chain 'AB' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAB 220 " --> pdb=" O GLUAB 217 " (cutoff:3.500A) Processing helix chain 'AC' and resid 62 through 65 Processing helix chain 'AC' and resid 87 through 91 Processing helix chain 'AD' and resid 84 through 88 Processing helix chain 'AE' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAE 220 " --> pdb=" O GLUAE 217 " (cutoff:3.500A) Processing helix chain 'AF' and resid 62 through 65 Processing helix chain 'AF' and resid 87 through 91 Processing helix chain 'AG' and resid 84 through 88 Processing helix chain 'AH' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAH 220 " --> pdb=" O GLUAH 217 " (cutoff:3.500A) Processing helix chain 'AI' and resid 62 through 65 Processing helix chain 'AI' and resid 87 through 91 Processing helix chain 'AJ' and resid 84 through 88 Processing helix chain 'AK' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAK 220 " --> pdb=" O GLUAK 217 " (cutoff:3.500A) Processing helix chain 'AL' and resid 62 through 65 Processing helix chain 'AL' and resid 87 through 91 Processing helix chain 'AM' and resid 84 through 88 Processing helix chain 'AN' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAN 220 " --> pdb=" O GLUAN 217 " (cutoff:3.500A) Processing helix chain 'AO' and resid 62 through 65 Processing helix chain 'AO' and resid 87 through 91 Processing helix chain 'AP' and resid 84 through 88 Processing helix chain 'AQ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAQ 220 " --> pdb=" O GLUAQ 217 " (cutoff:3.500A) Processing helix chain 'AR' and resid 62 through 65 Processing helix chain 'AR' and resid 87 through 91 Processing helix chain 'AS' and resid 84 through 88 Processing helix chain 'AT' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAT 220 " --> pdb=" O GLUAT 217 " (cutoff:3.500A) Processing helix chain 'AU' and resid 62 through 65 Processing helix chain 'AU' and resid 87 through 91 Processing helix chain 'AV' and resid 84 through 88 Processing helix chain 'AW' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAW 220 " --> pdb=" O GLUAW 217 " (cutoff:3.500A) Processing helix chain 'AX' and resid 62 through 65 Processing helix chain 'AX' and resid 87 through 91 Processing helix chain 'AY' and resid 84 through 88 Processing helix chain 'AZ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUAZ 220 " --> pdb=" O GLUAZ 217 " (cutoff:3.500A) Processing helix chain 'A0' and resid 62 through 65 Processing helix chain 'A0' and resid 87 through 91 Processing helix chain 'A1' and resid 84 through 88 Processing helix chain 'A2' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUA2 220 " --> pdb=" O GLUA2 217 " (cutoff:3.500A) Processing helix chain 'A3' and resid 62 through 65 Processing helix chain 'A3' and resid 87 through 91 Processing helix chain 'A4' and resid 84 through 88 Processing helix chain 'A5' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUA5 220 " --> pdb=" O GLUA5 217 " (cutoff:3.500A) Processing helix chain 'A6' and resid 62 through 65 Processing helix chain 'A6' and resid 87 through 91 Processing helix chain 'A7' and resid 84 through 88 Processing helix chain 'A8' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUA8 220 " --> pdb=" O GLUA8 217 " (cutoff:3.500A) Processing helix chain 'A9' and resid 62 through 65 Processing helix chain 'A9' and resid 87 through 91 Processing helix chain 'BA' and resid 84 through 88 Processing helix chain 'BB' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBB 220 " --> pdb=" O GLUBB 217 " (cutoff:3.500A) Processing helix chain 'BC' and resid 62 through 65 Processing helix chain 'BC' and resid 87 through 91 Processing helix chain 'BD' and resid 84 through 88 Processing helix chain 'BE' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBE 220 " --> pdb=" O GLUBE 217 " (cutoff:3.500A) Processing helix chain 'BF' and resid 62 through 65 Processing helix chain 'BF' and resid 87 through 91 Processing helix chain 'BG' and resid 84 through 88 Processing helix chain 'BH' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBH 220 " --> pdb=" O GLUBH 217 " (cutoff:3.500A) Processing helix chain 'BI' and resid 62 through 65 Processing helix chain 'BI' and resid 87 through 91 Processing helix chain 'BJ' and resid 84 through 88 Processing helix chain 'BK' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBK 220 " --> pdb=" O GLUBK 217 " (cutoff:3.500A) Processing helix chain 'BL' and resid 62 through 65 Processing helix chain 'BL' and resid 87 through 91 Processing helix chain 'BM' and resid 84 through 88 Processing helix chain 'BN' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBN 220 " --> pdb=" O GLUBN 217 " (cutoff:3.500A) Processing helix chain 'BO' and resid 62 through 65 Processing helix chain 'BO' and resid 87 through 91 Processing helix chain 'BP' and resid 84 through 88 Processing helix chain 'BQ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBQ 220 " --> pdb=" O GLUBQ 217 " (cutoff:3.500A) Processing helix chain 'BR' and resid 62 through 65 Processing helix chain 'BR' and resid 87 through 91 Processing helix chain 'BS' and resid 84 through 88 Processing helix chain 'BT' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBT 220 " --> pdb=" O GLUBT 217 " (cutoff:3.500A) Processing helix chain 'BU' and resid 62 through 65 Processing helix chain 'BU' and resid 87 through 91 Processing helix chain 'BV' and resid 84 through 88 Processing helix chain 'BW' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBW 220 " --> pdb=" O GLUBW 217 " (cutoff:3.500A) Processing helix chain 'BX' and resid 62 through 65 Processing helix chain 'BX' and resid 87 through 91 Processing helix chain 'BY' and resid 84 through 88 Processing helix chain 'BZ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUBZ 220 " --> pdb=" O GLUBZ 217 " (cutoff:3.500A) Processing helix chain 'B0' and resid 62 through 65 Processing helix chain 'B0' and resid 87 through 91 Processing helix chain 'B1' and resid 84 through 88 Processing helix chain 'B2' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUB2 220 " --> pdb=" O GLUB2 217 " (cutoff:3.500A) Processing helix chain 'B3' and resid 62 through 65 Processing helix chain 'B3' and resid 87 through 91 Processing helix chain 'B4' and resid 84 through 88 Processing helix chain 'B5' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUB5 220 " --> pdb=" O GLUB5 217 " (cutoff:3.500A) Processing helix chain 'B6' and resid 62 through 65 Processing helix chain 'B6' and resid 87 through 91 Processing helix chain 'B7' and resid 84 through 88 Processing helix chain 'B8' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUB8 220 " --> pdb=" O GLUB8 217 " (cutoff:3.500A) Processing helix chain 'B9' and resid 62 through 65 Processing helix chain 'B9' and resid 87 through 91 Processing helix chain 'CA' and resid 84 through 88 Processing helix chain 'CB' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCB 220 " --> pdb=" O GLUCB 217 " (cutoff:3.500A) Processing helix chain 'CC' and resid 62 through 65 Processing helix chain 'CC' and resid 87 through 91 Processing helix chain 'CD' and resid 84 through 88 Processing helix chain 'CE' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCE 220 " --> pdb=" O GLUCE 217 " (cutoff:3.500A) Processing helix chain 'CF' and resid 62 through 65 Processing helix chain 'CF' and resid 87 through 91 Processing helix chain 'CG' and resid 84 through 88 Processing helix chain 'CH' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCH 220 " --> pdb=" O GLUCH 217 " (cutoff:3.500A) Processing helix chain 'CI' and resid 62 through 65 Processing helix chain 'CI' and resid 87 through 91 Processing helix chain 'CJ' and resid 84 through 88 Processing helix chain 'CK' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCK 220 " --> pdb=" O GLUCK 217 " (cutoff:3.500A) Processing helix chain 'CL' and resid 62 through 65 Processing helix chain 'CL' and resid 87 through 91 Processing helix chain 'CM' and resid 84 through 88 Processing helix chain 'CN' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCN 220 " --> pdb=" O GLUCN 217 " (cutoff:3.500A) Processing helix chain 'CO' and resid 62 through 65 Processing helix chain 'CO' and resid 87 through 91 Processing helix chain 'CP' and resid 84 through 88 Processing helix chain 'CQ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCQ 220 " --> pdb=" O GLUCQ 217 " (cutoff:3.500A) Processing helix chain 'CR' and resid 62 through 65 Processing helix chain 'CR' and resid 87 through 91 Processing helix chain 'CS' and resid 84 through 88 Processing helix chain 'CT' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCT 220 " --> pdb=" O GLUCT 217 " (cutoff:3.500A) Processing helix chain 'CU' and resid 62 through 65 Processing helix chain 'CU' and resid 87 through 91 Processing helix chain 'CV' and resid 84 through 88 Processing helix chain 'CW' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCW 220 " --> pdb=" O GLUCW 217 " (cutoff:3.500A) Processing helix chain 'CX' and resid 62 through 65 Processing helix chain 'CX' and resid 87 through 91 Processing helix chain 'CY' and resid 84 through 88 Processing helix chain 'CZ' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUCZ 220 " --> pdb=" O GLUCZ 217 " (cutoff:3.500A) Processing helix chain 'C0' and resid 62 through 65 Processing helix chain 'C0' and resid 87 through 91 Processing helix chain 'C1' and resid 84 through 88 Processing helix chain 'C2' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUC2 220 " --> pdb=" O GLUC2 217 " (cutoff:3.500A) Processing helix chain 'C3' and resid 62 through 65 Processing helix chain 'C3' and resid 87 through 91 Processing helix chain 'C4' and resid 84 through 88 Processing helix chain 'C5' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUC5 220 " --> pdb=" O GLUC5 217 " (cutoff:3.500A) Processing helix chain 'C6' and resid 62 through 65 Processing helix chain 'C6' and resid 87 through 91 Processing helix chain 'C7' and resid 84 through 88 Processing helix chain 'C8' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUC8 220 " --> pdb=" O GLUC8 217 " (cutoff:3.500A) Processing helix chain 'C9' and resid 62 through 65 Processing helix chain 'C9' and resid 87 through 91 Processing helix chain 'DA' and resid 84 through 88 Processing helix chain 'DB' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUDB 220 " --> pdb=" O GLUDB 217 " (cutoff:3.500A) Processing helix chain 'DC' and resid 62 through 65 Processing helix chain 'DC' and resid 87 through 91 Processing helix chain 'DD' and resid 84 through 88 Processing helix chain 'DE' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUDE 220 " --> pdb=" O GLUDE 217 " (cutoff:3.500A) Processing helix chain 'DF' and resid 62 through 65 Processing helix chain 'DF' and resid 87 through 91 Processing helix chain 'DG' and resid 84 through 88 Processing helix chain 'DH' and resid 216 through 220 removed outlier: 4.049A pdb=" N LEUDH 220 " --> pdb=" O GLUDH 217 " (cutoff:3.500A) Processing helix chain 'DI' and resid 62 through 65 Processing helix chain 'DI' and resid 87 through 91 Processing helix chain 'DJ' and resid 84 through 88 Processing sheet with id= 1, first strand: chain 'H' and resid 3 through 6 Processing sheet with id= 2, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE H 34 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS H 50 " --> pdb=" O ILE H 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP H 36 " --> pdb=" O ILE H 48 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN H 98 " --> pdb=" O ASP H 106 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'L' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP L 17 " --> pdb=" O ARG L 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG L 82 " --> pdb=" O ASP L 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP L 75 " --> pdb=" O SER L 72 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'L' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU L 38 " --> pdb=" O TYR L 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR L 54 " --> pdb=" O LEU L 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP L 40 " --> pdb=" O LEU L 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 3 through 6 Processing sheet with id= 7, first strand: chain 'C' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE C 34 " --> pdb=" O LYS C 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS C 50 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRP C 36 " --> pdb=" O ILE C 48 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN C 98 " --> pdb=" O ASP C 106 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP D 17 " --> pdb=" O ARG D 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG D 82 " --> pdb=" O ASP D 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP D 75 " --> pdb=" O SER D 72 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU D 38 " --> pdb=" O TYR D 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR D 54 " --> pdb=" O LEU D 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP D 40 " --> pdb=" O LEU D 52 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 3 through 6 Processing sheet with id= 12, first strand: chain 'F' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE F 34 " --> pdb=" O LYS F 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS F 50 " --> pdb=" O ILE F 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP F 36 " --> pdb=" O ILE F 48 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'F' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN F 98 " --> pdb=" O ASP F 106 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'G' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP G 17 " --> pdb=" O ARG G 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG G 82 " --> pdb=" O ASP G 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP G 75 " --> pdb=" O SER G 72 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'G' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU G 38 " --> pdb=" O TYR G 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR G 54 " --> pdb=" O LEU G 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP G 40 " --> pdb=" O LEU G 52 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'J' and resid 3 through 6 Processing sheet with id= 17, first strand: chain 'J' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE J 34 " --> pdb=" O LYS J 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS J 50 " --> pdb=" O ILE J 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP J 36 " --> pdb=" O ILE J 48 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'J' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN J 98 " --> pdb=" O ASP J 106 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'K' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP K 17 " --> pdb=" O ARG K 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG K 82 " --> pdb=" O ASP K 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP K 75 " --> pdb=" O SER K 72 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'K' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU K 38 " --> pdb=" O TYR K 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR K 54 " --> pdb=" O LEU K 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP K 40 " --> pdb=" O LEU K 52 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'N' and resid 3 through 6 Processing sheet with id= 22, first strand: chain 'N' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE N 34 " --> pdb=" O LYS N 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS N 50 " --> pdb=" O ILE N 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP N 36 " --> pdb=" O ILE N 48 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'N' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASN N 98 " --> pdb=" O ASP N 106 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'O' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP O 17 " --> pdb=" O ARG O 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG O 82 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP O 75 " --> pdb=" O SER O 72 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'O' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEU O 38 " --> pdb=" O TYR O 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR O 54 " --> pdb=" O LEU O 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP O 40 " --> pdb=" O LEU O 52 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'Q' and resid 3 through 6 Processing sheet with id= 27, first strand: chain 'Q' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE Q 34 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRP Q 36 " --> pdb=" O ILE Q 48 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'Q' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN Q 98 " --> pdb=" O ASP Q 106 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'R' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP R 17 " --> pdb=" O ARG R 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG R 82 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP R 75 " --> pdb=" O SER R 72 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'R' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU R 38 " --> pdb=" O TYR R 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR R 54 " --> pdb=" O LEU R 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP R 40 " --> pdb=" O LEU R 52 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'T' and resid 3 through 6 Processing sheet with id= 32, first strand: chain 'T' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE T 34 " --> pdb=" O LYS T 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS T 50 " --> pdb=" O ILE T 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP T 36 " --> pdb=" O ILE T 48 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'T' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN T 98 " --> pdb=" O ASP T 106 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'U' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP U 17 " --> pdb=" O ARG U 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG U 82 " --> pdb=" O ASP U 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP U 75 " --> pdb=" O SER U 72 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'U' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU U 38 " --> pdb=" O TYR U 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR U 54 " --> pdb=" O LEU U 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP U 40 " --> pdb=" O LEU U 52 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'W' and resid 3 through 6 Processing sheet with id= 37, first strand: chain 'W' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE W 34 " --> pdb=" O LYS W 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS W 50 " --> pdb=" O ILE W 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP W 36 " --> pdb=" O ILE W 48 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'W' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN W 98 " --> pdb=" O ASP W 106 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'X' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP X 17 " --> pdb=" O ARG X 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG X 82 " --> pdb=" O ASP X 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP X 75 " --> pdb=" O SER X 72 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'X' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU X 38 " --> pdb=" O TYR X 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR X 54 " --> pdb=" O LEU X 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP X 40 " --> pdb=" O LEU X 52 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'Z' and resid 3 through 6 Processing sheet with id= 42, first strand: chain 'Z' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE Z 34 " --> pdb=" O LYS Z 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS Z 50 " --> pdb=" O ILE Z 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP Z 36 " --> pdb=" O ILE Z 48 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'Z' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASN Z 98 " --> pdb=" O ASP Z 106 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain '0' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP 0 17 " --> pdb=" O ARG 0 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG 0 82 " --> pdb=" O ASP 0 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP 0 75 " --> pdb=" O SER 0 72 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain '0' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEU 0 38 " --> pdb=" O TYR 0 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR 0 54 " --> pdb=" O LEU 0 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP 0 40 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain '2' and resid 3 through 6 Processing sheet with id= 47, first strand: chain '2' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE 2 34 " --> pdb=" O LYS 2 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS 2 50 " --> pdb=" O ILE 2 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP 2 36 " --> pdb=" O ILE 2 48 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain '2' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN 2 98 " --> pdb=" O ASP 2 106 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain '3' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP 3 17 " --> pdb=" O ARG 3 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG 3 82 " --> pdb=" O ASP 3 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP 3 75 " --> pdb=" O SER 3 72 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain '3' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU 3 38 " --> pdb=" O TYR 3 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR 3 54 " --> pdb=" O LEU 3 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP 3 40 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain '5' and resid 3 through 6 Processing sheet with id= 52, first strand: chain '5' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE 5 34 " --> pdb=" O LYS 5 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS 5 50 " --> pdb=" O ILE 5 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP 5 36 " --> pdb=" O ILE 5 48 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '5' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN 5 98 " --> pdb=" O ASP 5 106 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '6' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP 6 17 " --> pdb=" O ARG 6 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG 6 82 " --> pdb=" O ASP 6 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP 6 75 " --> pdb=" O SER 6 72 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain '6' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU 6 38 " --> pdb=" O TYR 6 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR 6 54 " --> pdb=" O LEU 6 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP 6 40 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '8' and resid 3 through 6 Processing sheet with id= 57, first strand: chain '8' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE 8 34 " --> pdb=" O LYS 8 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS 8 50 " --> pdb=" O ILE 8 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP 8 36 " --> pdb=" O ILE 8 48 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain '8' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN 8 98 " --> pdb=" O ASP 8 106 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain '9' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP 9 17 " --> pdb=" O ARG 9 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG 9 82 " --> pdb=" O ASP 9 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP 9 75 " --> pdb=" O SER 9 72 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '9' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU 9 38 " --> pdb=" O TYR 9 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR 9 54 " --> pdb=" O LEU 9 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP 9 40 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'b' and resid 3 through 6 Processing sheet with id= 62, first strand: chain 'b' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE b 34 " --> pdb=" O LYS b 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS b 50 " --> pdb=" O ILE b 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP b 36 " --> pdb=" O ILE b 48 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'b' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASN b 98 " --> pdb=" O ASP b 106 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'c' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP c 17 " --> pdb=" O ARG c 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG c 82 " --> pdb=" O ASP c 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP c 75 " --> pdb=" O SER c 72 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'c' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEU c 38 " --> pdb=" O TYR c 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR c 54 " --> pdb=" O LEU c 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP c 40 " --> pdb=" O LEU c 52 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'e' and resid 3 through 6 Processing sheet with id= 67, first strand: chain 'e' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE e 34 " --> pdb=" O LYS e 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS e 50 " --> pdb=" O ILE e 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP e 36 " --> pdb=" O ILE e 48 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'e' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN e 98 " --> pdb=" O ASP e 106 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'f' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP f 17 " --> pdb=" O ARG f 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG f 82 " --> pdb=" O ASP f 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP f 75 " --> pdb=" O SER f 72 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'f' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU f 38 " --> pdb=" O TYR f 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR f 54 " --> pdb=" O LEU f 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP f 40 " --> pdb=" O LEU f 52 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'h' and resid 3 through 6 Processing sheet with id= 72, first strand: chain 'h' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE h 34 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS h 50 " --> pdb=" O ILE h 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRP h 36 " --> pdb=" O ILE h 48 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'h' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN h 98 " --> pdb=" O ASP h 106 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'i' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP i 17 " --> pdb=" O ARG i 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG i 82 " --> pdb=" O ASP i 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP i 75 " --> pdb=" O SER i 72 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'i' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU i 38 " --> pdb=" O TYR i 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR i 54 " --> pdb=" O LEU i 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP i 40 " --> pdb=" O LEU i 52 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'k' and resid 3 through 6 Processing sheet with id= 77, first strand: chain 'k' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE k 34 " --> pdb=" O LYS k 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS k 50 " --> pdb=" O ILE k 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP k 36 " --> pdb=" O ILE k 48 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'k' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN k 98 " --> pdb=" O ASP k 106 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'l' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP l 17 " --> pdb=" O ARG l 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG l 82 " --> pdb=" O ASP l 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP l 75 " --> pdb=" O SER l 72 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'l' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU l 38 " --> pdb=" O TYR l 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR l 54 " --> pdb=" O LEU l 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP l 40 " --> pdb=" O LEU l 52 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'n' and resid 3 through 6 Processing sheet with id= 82, first strand: chain 'n' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE n 34 " --> pdb=" O LYS n 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS n 50 " --> pdb=" O ILE n 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP n 36 " --> pdb=" O ILE n 48 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'n' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASN n 98 " --> pdb=" O ASP n 106 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'o' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP o 17 " --> pdb=" O ARG o 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG o 82 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP o 75 " --> pdb=" O SER o 72 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'o' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEU o 38 " --> pdb=" O TYR o 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR o 54 " --> pdb=" O LEU o 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP o 40 " --> pdb=" O LEU o 52 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'q' and resid 3 through 6 Processing sheet with id= 87, first strand: chain 'q' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE q 34 " --> pdb=" O LYS q 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS q 50 " --> pdb=" O ILE q 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP q 36 " --> pdb=" O ILE q 48 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'q' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN q 98 " --> pdb=" O ASP q 106 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'r' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP r 17 " --> pdb=" O ARG r 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG r 82 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP r 75 " --> pdb=" O SER r 72 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'r' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU r 38 " --> pdb=" O TYR r 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR r 54 " --> pdb=" O LEU r 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP r 40 " --> pdb=" O LEU r 52 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 't' and resid 3 through 6 Processing sheet with id= 92, first strand: chain 't' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE t 34 " --> pdb=" O LYS t 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS t 50 " --> pdb=" O ILE t 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRP t 36 " --> pdb=" O ILE t 48 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 't' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN t 98 " --> pdb=" O ASP t 106 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'u' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASP u 17 " --> pdb=" O ARG u 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG u 82 " --> pdb=" O ASP u 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP u 75 " --> pdb=" O SER u 72 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'u' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU u 38 " --> pdb=" O TYR u 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR u 54 " --> pdb=" O LEU u 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRP u 40 " --> pdb=" O LEU u 52 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'w' and resid 3 through 6 Processing sheet with id= 97, first strand: chain 'w' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE w 34 " --> pdb=" O LYS w 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS w 50 " --> pdb=" O ILE w 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP w 36 " --> pdb=" O ILE w 48 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'w' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN w 98 " --> pdb=" O ASP w 106 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'x' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASP x 17 " --> pdb=" O ARG x 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG x 82 " --> pdb=" O ASP x 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP x 75 " --> pdb=" O SER x 72 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'x' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEU x 38 " --> pdb=" O TYR x 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR x 54 " --> pdb=" O LEU x 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRP x 40 " --> pdb=" O LEU x 52 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'z' and resid 3 through 6 Processing sheet with id=102, first strand: chain 'z' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILE z 34 " --> pdb=" O LYS z 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYS z 50 " --> pdb=" O ILE z 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRP z 36 " --> pdb=" O ILE z 48 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'z' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASN z 98 " --> pdb=" O ASP z 106 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'AA' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAA 17 " --> pdb=" O ARGAA 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAA 82 " --> pdb=" O ASPAA 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAA 75 " --> pdb=" O SERAA 72 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'AA' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAA 38 " --> pdb=" O TYRAA 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAA 54 " --> pdb=" O LEUAA 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAA 40 " --> pdb=" O LEUAA 52 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'AC' and resid 3 through 6 Processing sheet with id=107, first strand: chain 'AC' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAC 34 " --> pdb=" O LYSAC 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAC 50 " --> pdb=" O ILEAC 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAC 36 " --> pdb=" O ILEAC 48 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'AC' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNAC 98 " --> pdb=" O ASPAC 106 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'AD' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPAD 17 " --> pdb=" O ARGAD 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGAD 82 " --> pdb=" O ASPAD 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAD 75 " --> pdb=" O SERAD 72 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'AD' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUAD 38 " --> pdb=" O TYRAD 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAD 54 " --> pdb=" O LEUAD 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAD 40 " --> pdb=" O LEUAD 52 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'AF' and resid 3 through 6 Processing sheet with id=112, first strand: chain 'AF' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAF 34 " --> pdb=" O LYSAF 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAF 50 " --> pdb=" O ILEAF 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAF 36 " --> pdb=" O ILEAF 48 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'AF' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAF 98 " --> pdb=" O ASPAF 106 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'AG' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAG 17 " --> pdb=" O ARGAG 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAG 82 " --> pdb=" O ASPAG 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPAG 75 " --> pdb=" O SERAG 72 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'AG' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAG 38 " --> pdb=" O TYRAG 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAG 54 " --> pdb=" O LEUAG 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPAG 40 " --> pdb=" O LEUAG 52 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'AI' and resid 3 through 6 Processing sheet with id=117, first strand: chain 'AI' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAI 34 " --> pdb=" O LYSAI 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAI 50 " --> pdb=" O ILEAI 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPAI 36 " --> pdb=" O ILEAI 48 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'AI' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAI 98 " --> pdb=" O ASPAI 106 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'AJ' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPAJ 17 " --> pdb=" O ARGAJ 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAJ 82 " --> pdb=" O ASPAJ 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAJ 75 " --> pdb=" O SERAJ 72 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'AJ' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAJ 38 " --> pdb=" O TYRAJ 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAJ 54 " --> pdb=" O LEUAJ 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPAJ 40 " --> pdb=" O LEUAJ 52 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'AL' and resid 3 through 6 Processing sheet with id=122, first strand: chain 'AL' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAL 34 " --> pdb=" O LYSAL 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAL 50 " --> pdb=" O ILEAL 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAL 36 " --> pdb=" O ILEAL 48 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'AL' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAL 98 " --> pdb=" O ASPAL 106 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'AM' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAM 17 " --> pdb=" O ARGAM 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAM 82 " --> pdb=" O ASPAM 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAM 75 " --> pdb=" O SERAM 72 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'AM' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAM 38 " --> pdb=" O TYRAM 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAM 54 " --> pdb=" O LEUAM 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAM 40 " --> pdb=" O LEUAM 52 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'AO' and resid 3 through 6 Processing sheet with id=127, first strand: chain 'AO' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAO 34 " --> pdb=" O LYSAO 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAO 50 " --> pdb=" O ILEAO 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAO 36 " --> pdb=" O ILEAO 48 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'AO' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAO 98 " --> pdb=" O ASPAO 106 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'AP' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAP 17 " --> pdb=" O ARGAP 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAP 82 " --> pdb=" O ASPAP 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAP 75 " --> pdb=" O SERAP 72 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'AP' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAP 38 " --> pdb=" O TYRAP 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAP 54 " --> pdb=" O LEUAP 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAP 40 " --> pdb=" O LEUAP 52 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'AR' and resid 3 through 6 Processing sheet with id=132, first strand: chain 'AR' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAR 34 " --> pdb=" O LYSAR 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSAR 50 " --> pdb=" O ILEAR 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAR 36 " --> pdb=" O ILEAR 48 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'AR' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAR 98 " --> pdb=" O ASPAR 106 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'AS' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAS 17 " --> pdb=" O ARGAS 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAS 82 " --> pdb=" O ASPAS 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAS 75 " --> pdb=" O SERAS 72 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'AS' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAS 38 " --> pdb=" O TYRAS 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAS 54 " --> pdb=" O LEUAS 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAS 40 " --> pdb=" O LEUAS 52 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'AU' and resid 3 through 6 Processing sheet with id=137, first strand: chain 'AU' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAU 34 " --> pdb=" O LYSAU 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAU 50 " --> pdb=" O ILEAU 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAU 36 " --> pdb=" O ILEAU 48 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'AU' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNAU 98 " --> pdb=" O ASPAU 106 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'AV' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPAV 17 " --> pdb=" O ARGAV 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGAV 82 " --> pdb=" O ASPAV 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPAV 75 " --> pdb=" O SERAV 72 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'AV' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUAV 38 " --> pdb=" O TYRAV 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAV 54 " --> pdb=" O LEUAV 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPAV 40 " --> pdb=" O LEUAV 52 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'AX' and resid 3 through 6 Processing sheet with id=142, first strand: chain 'AX' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEAX 34 " --> pdb=" O LYSAX 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSAX 50 " --> pdb=" O ILEAX 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPAX 36 " --> pdb=" O ILEAX 48 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'AX' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNAX 98 " --> pdb=" O ASPAX 106 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'AY' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPAY 17 " --> pdb=" O ARGAY 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGAY 82 " --> pdb=" O ASPAY 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPAY 75 " --> pdb=" O SERAY 72 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'AY' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUAY 38 " --> pdb=" O TYRAY 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRAY 54 " --> pdb=" O LEUAY 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPAY 40 " --> pdb=" O LEUAY 52 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'A0' and resid 3 through 6 Processing sheet with id=147, first strand: chain 'A0' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEA0 34 " --> pdb=" O LYSA0 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSA0 50 " --> pdb=" O ILEA0 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPA0 36 " --> pdb=" O ILEA0 48 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'A0' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNA0 98 " --> pdb=" O ASPA0 106 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'A1' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPA1 17 " --> pdb=" O ARGA1 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGA1 82 " --> pdb=" O ASPA1 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPA1 75 " --> pdb=" O SERA1 72 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'A1' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUA1 38 " --> pdb=" O TYRA1 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRA1 54 " --> pdb=" O LEUA1 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPA1 40 " --> pdb=" O LEUA1 52 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'A3' and resid 3 through 6 Processing sheet with id=152, first strand: chain 'A3' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEA3 34 " --> pdb=" O LYSA3 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSA3 50 " --> pdb=" O ILEA3 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPA3 36 " --> pdb=" O ILEA3 48 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'A3' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNA3 98 " --> pdb=" O ASPA3 106 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'A4' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPA4 17 " --> pdb=" O ARGA4 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGA4 82 " --> pdb=" O ASPA4 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPA4 75 " --> pdb=" O SERA4 72 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'A4' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUA4 38 " --> pdb=" O TYRA4 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRA4 54 " --> pdb=" O LEUA4 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPA4 40 " --> pdb=" O LEUA4 52 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'A6' and resid 3 through 6 Processing sheet with id=157, first strand: chain 'A6' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEA6 34 " --> pdb=" O LYSA6 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSA6 50 " --> pdb=" O ILEA6 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPA6 36 " --> pdb=" O ILEA6 48 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'A6' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNA6 98 " --> pdb=" O ASPA6 106 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'A7' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPA7 17 " --> pdb=" O ARGA7 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGA7 82 " --> pdb=" O ASPA7 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPA7 75 " --> pdb=" O SERA7 72 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'A7' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUA7 38 " --> pdb=" O TYRA7 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRA7 54 " --> pdb=" O LEUA7 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPA7 40 " --> pdb=" O LEUA7 52 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'A9' and resid 3 through 6 Processing sheet with id=162, first strand: chain 'A9' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEA9 34 " --> pdb=" O LYSA9 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSA9 50 " --> pdb=" O ILEA9 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPA9 36 " --> pdb=" O ILEA9 48 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'A9' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNA9 98 " --> pdb=" O ASPA9 106 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'BA' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBA 17 " --> pdb=" O ARGBA 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBA 82 " --> pdb=" O ASPBA 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBA 75 " --> pdb=" O SERBA 72 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'BA' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBA 38 " --> pdb=" O TYRBA 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBA 54 " --> pdb=" O LEUBA 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBA 40 " --> pdb=" O LEUBA 52 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'BC' and resid 3 through 6 Processing sheet with id=167, first strand: chain 'BC' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBC 34 " --> pdb=" O LYSBC 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBC 50 " --> pdb=" O ILEBC 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBC 36 " --> pdb=" O ILEBC 48 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'BC' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNBC 98 " --> pdb=" O ASPBC 106 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'BD' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPBD 17 " --> pdb=" O ARGBD 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGBD 82 " --> pdb=" O ASPBD 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBD 75 " --> pdb=" O SERBD 72 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'BD' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUBD 38 " --> pdb=" O TYRBD 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBD 54 " --> pdb=" O LEUBD 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBD 40 " --> pdb=" O LEUBD 52 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'BF' and resid 3 through 6 Processing sheet with id=172, first strand: chain 'BF' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBF 34 " --> pdb=" O LYSBF 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBF 50 " --> pdb=" O ILEBF 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBF 36 " --> pdb=" O ILEBF 48 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'BF' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBF 98 " --> pdb=" O ASPBF 106 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'BG' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBG 17 " --> pdb=" O ARGBG 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBG 82 " --> pdb=" O ASPBG 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPBG 75 " --> pdb=" O SERBG 72 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'BG' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBG 38 " --> pdb=" O TYRBG 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBG 54 " --> pdb=" O LEUBG 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPBG 40 " --> pdb=" O LEUBG 52 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'BI' and resid 3 through 6 Processing sheet with id=177, first strand: chain 'BI' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBI 34 " --> pdb=" O LYSBI 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBI 50 " --> pdb=" O ILEBI 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBI 36 " --> pdb=" O ILEBI 48 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'BI' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBI 98 " --> pdb=" O ASPBI 106 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'BJ' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBJ 17 " --> pdb=" O ARGBJ 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBJ 82 " --> pdb=" O ASPBJ 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPBJ 75 " --> pdb=" O SERBJ 72 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'BJ' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBJ 38 " --> pdb=" O TYRBJ 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBJ 54 " --> pdb=" O LEUBJ 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPBJ 40 " --> pdb=" O LEUBJ 52 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'BL' and resid 3 through 6 Processing sheet with id=182, first strand: chain 'BL' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBL 34 " --> pdb=" O LYSBL 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBL 50 " --> pdb=" O ILEBL 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPBL 36 " --> pdb=" O ILEBL 48 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'BL' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBL 98 " --> pdb=" O ASPBL 106 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'BM' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPBM 17 " --> pdb=" O ARGBM 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBM 82 " --> pdb=" O ASPBM 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBM 75 " --> pdb=" O SERBM 72 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'BM' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBM 38 " --> pdb=" O TYRBM 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBM 54 " --> pdb=" O LEUBM 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPBM 40 " --> pdb=" O LEUBM 52 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'BO' and resid 3 through 6 Processing sheet with id=187, first strand: chain 'BO' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBO 34 " --> pdb=" O LYSBO 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSBO 50 " --> pdb=" O ILEBO 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBO 36 " --> pdb=" O ILEBO 48 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'BO' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBO 98 " --> pdb=" O ASPBO 106 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'BP' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBP 17 " --> pdb=" O ARGBP 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBP 82 " --> pdb=" O ASPBP 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBP 75 " --> pdb=" O SERBP 72 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'BP' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBP 38 " --> pdb=" O TYRBP 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBP 54 " --> pdb=" O LEUBP 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBP 40 " --> pdb=" O LEUBP 52 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'BR' and resid 3 through 6 Processing sheet with id=192, first strand: chain 'BR' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBR 34 " --> pdb=" O LYSBR 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSBR 50 " --> pdb=" O ILEBR 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBR 36 " --> pdb=" O ILEBR 48 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'BR' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBR 98 " --> pdb=" O ASPBR 106 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'BS' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBS 17 " --> pdb=" O ARGBS 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBS 82 " --> pdb=" O ASPBS 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBS 75 " --> pdb=" O SERBS 72 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'BS' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBS 38 " --> pdb=" O TYRBS 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBS 54 " --> pdb=" O LEUBS 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBS 40 " --> pdb=" O LEUBS 52 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'BU' and resid 3 through 6 Processing sheet with id=197, first strand: chain 'BU' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBU 34 " --> pdb=" O LYSBU 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBU 50 " --> pdb=" O ILEBU 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBU 36 " --> pdb=" O ILEBU 48 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'BU' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNBU 98 " --> pdb=" O ASPBU 106 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'BV' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPBV 17 " --> pdb=" O ARGBV 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGBV 82 " --> pdb=" O ASPBV 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBV 75 " --> pdb=" O SERBV 72 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'BV' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUBV 38 " --> pdb=" O TYRBV 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBV 54 " --> pdb=" O LEUBV 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBV 40 " --> pdb=" O LEUBV 52 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'BX' and resid 3 through 6 Processing sheet with id=202, first strand: chain 'BX' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEBX 34 " --> pdb=" O LYSBX 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSBX 50 " --> pdb=" O ILEBX 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPBX 36 " --> pdb=" O ILEBX 48 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'BX' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNBX 98 " --> pdb=" O ASPBX 106 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'BY' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPBY 17 " --> pdb=" O ARGBY 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGBY 82 " --> pdb=" O ASPBY 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPBY 75 " --> pdb=" O SERBY 72 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'BY' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUBY 38 " --> pdb=" O TYRBY 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRBY 54 " --> pdb=" O LEUBY 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPBY 40 " --> pdb=" O LEUBY 52 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'B0' and resid 3 through 6 Processing sheet with id=207, first strand: chain 'B0' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEB0 34 " --> pdb=" O LYSB0 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSB0 50 " --> pdb=" O ILEB0 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPB0 36 " --> pdb=" O ILEB0 48 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'B0' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNB0 98 " --> pdb=" O ASPB0 106 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'B1' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPB1 17 " --> pdb=" O ARGB1 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGB1 82 " --> pdb=" O ASPB1 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPB1 75 " --> pdb=" O SERB1 72 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'B1' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUB1 38 " --> pdb=" O TYRB1 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRB1 54 " --> pdb=" O LEUB1 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPB1 40 " --> pdb=" O LEUB1 52 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'B3' and resid 3 through 6 Processing sheet with id=212, first strand: chain 'B3' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEB3 34 " --> pdb=" O LYSB3 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSB3 50 " --> pdb=" O ILEB3 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPB3 36 " --> pdb=" O ILEB3 48 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'B3' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNB3 98 " --> pdb=" O ASPB3 106 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'B4' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPB4 17 " --> pdb=" O ARGB4 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGB4 82 " --> pdb=" O ASPB4 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPB4 75 " --> pdb=" O SERB4 72 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'B4' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUB4 38 " --> pdb=" O TYRB4 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRB4 54 " --> pdb=" O LEUB4 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPB4 40 " --> pdb=" O LEUB4 52 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'B6' and resid 3 through 6 Processing sheet with id=217, first strand: chain 'B6' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEB6 34 " --> pdb=" O LYSB6 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSB6 50 " --> pdb=" O ILEB6 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPB6 36 " --> pdb=" O ILEB6 48 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'B6' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNB6 98 " --> pdb=" O ASPB6 106 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'B7' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPB7 17 " --> pdb=" O ARGB7 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGB7 82 " --> pdb=" O ASPB7 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPB7 75 " --> pdb=" O SERB7 72 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'B7' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUB7 38 " --> pdb=" O TYRB7 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRB7 54 " --> pdb=" O LEUB7 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPB7 40 " --> pdb=" O LEUB7 52 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 'B9' and resid 3 through 6 Processing sheet with id=222, first strand: chain 'B9' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEB9 34 " --> pdb=" O LYSB9 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSB9 50 " --> pdb=" O ILEB9 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPB9 36 " --> pdb=" O ILEB9 48 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'B9' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNB9 98 " --> pdb=" O ASPB9 106 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'CA' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPCA 17 " --> pdb=" O ARGCA 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCA 82 " --> pdb=" O ASPCA 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCA 75 " --> pdb=" O SERCA 72 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'CA' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCA 38 " --> pdb=" O TYRCA 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCA 54 " --> pdb=" O LEUCA 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPCA 40 " --> pdb=" O LEUCA 52 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'CC' and resid 3 through 6 Processing sheet with id=227, first strand: chain 'CC' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECC 34 " --> pdb=" O LYSCC 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSCC 50 " --> pdb=" O ILECC 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCC 36 " --> pdb=" O ILECC 48 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'CC' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCC 98 " --> pdb=" O ASPCC 106 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'CD' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPCD 17 " --> pdb=" O ARGCD 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCD 82 " --> pdb=" O ASPCD 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCD 75 " --> pdb=" O SERCD 72 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'CD' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCD 38 " --> pdb=" O TYRCD 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCD 54 " --> pdb=" O LEUCD 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPCD 40 " --> pdb=" O LEUCD 52 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'CF' and resid 3 through 6 Processing sheet with id=232, first strand: chain 'CF' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECF 34 " --> pdb=" O LYSCF 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCF 50 " --> pdb=" O ILECF 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCF 36 " --> pdb=" O ILECF 48 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'CF' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNCF 98 " --> pdb=" O ASPCF 106 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'CG' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPCG 17 " --> pdb=" O ARGCG 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGCG 82 " --> pdb=" O ASPCG 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCG 75 " --> pdb=" O SERCG 72 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'CG' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUCG 38 " --> pdb=" O TYRCG 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCG 54 " --> pdb=" O LEUCG 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPCG 40 " --> pdb=" O LEUCG 52 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'CI' and resid 3 through 6 Processing sheet with id=237, first strand: chain 'CI' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECI 34 " --> pdb=" O LYSCI 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCI 50 " --> pdb=" O ILECI 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCI 36 " --> pdb=" O ILECI 48 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'CI' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCI 98 " --> pdb=" O ASPCI 106 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'CJ' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPCJ 17 " --> pdb=" O ARGCJ 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCJ 82 " --> pdb=" O ASPCJ 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPCJ 75 " --> pdb=" O SERCJ 72 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'CJ' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCJ 38 " --> pdb=" O TYRCJ 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCJ 54 " --> pdb=" O LEUCJ 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPCJ 40 " --> pdb=" O LEUCJ 52 " (cutoff:3.500A) Processing sheet with id=241, first strand: chain 'CL' and resid 3 through 6 Processing sheet with id=242, first strand: chain 'CL' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECL 34 " --> pdb=" O LYSCL 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCL 50 " --> pdb=" O ILECL 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPCL 36 " --> pdb=" O ILECL 48 " (cutoff:3.500A) Processing sheet with id=243, first strand: chain 'CL' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCL 98 " --> pdb=" O ASPCL 106 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain 'CM' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPCM 17 " --> pdb=" O ARGCM 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCM 82 " --> pdb=" O ASPCM 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCM 75 " --> pdb=" O SERCM 72 " (cutoff:3.500A) Processing sheet with id=245, first strand: chain 'CM' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCM 38 " --> pdb=" O TYRCM 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCM 54 " --> pdb=" O LEUCM 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPCM 40 " --> pdb=" O LEUCM 52 " (cutoff:3.500A) Processing sheet with id=246, first strand: chain 'CO' and resid 3 through 6 Processing sheet with id=247, first strand: chain 'CO' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECO 34 " --> pdb=" O LYSCO 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCO 50 " --> pdb=" O ILECO 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCO 36 " --> pdb=" O ILECO 48 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain 'CO' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCO 98 " --> pdb=" O ASPCO 106 " (cutoff:3.500A) Processing sheet with id=249, first strand: chain 'CP' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPCP 17 " --> pdb=" O ARGCP 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCP 82 " --> pdb=" O ASPCP 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCP 75 " --> pdb=" O SERCP 72 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'CP' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCP 38 " --> pdb=" O TYRCP 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCP 54 " --> pdb=" O LEUCP 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPCP 40 " --> pdb=" O LEUCP 52 " (cutoff:3.500A) Processing sheet with id=251, first strand: chain 'CR' and resid 3 through 6 Processing sheet with id=252, first strand: chain 'CR' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECR 34 " --> pdb=" O LYSCR 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCR 50 " --> pdb=" O ILECR 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCR 36 " --> pdb=" O ILECR 48 " (cutoff:3.500A) Processing sheet with id=253, first strand: chain 'CR' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCR 98 " --> pdb=" O ASPCR 106 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain 'CS' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPCS 17 " --> pdb=" O ARGCS 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCS 82 " --> pdb=" O ASPCS 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPCS 75 " --> pdb=" O SERCS 72 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain 'CS' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCS 38 " --> pdb=" O TYRCS 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCS 54 " --> pdb=" O LEUCS 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPCS 40 " --> pdb=" O LEUCS 52 " (cutoff:3.500A) Processing sheet with id=256, first strand: chain 'CU' and resid 3 through 6 Processing sheet with id=257, first strand: chain 'CU' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECU 34 " --> pdb=" O LYSCU 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSCU 50 " --> pdb=" O ILECU 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPCU 36 " --> pdb=" O ILECU 48 " (cutoff:3.500A) Processing sheet with id=258, first strand: chain 'CU' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCU 98 " --> pdb=" O ASPCU 106 " (cutoff:3.500A) Processing sheet with id=259, first strand: chain 'CV' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPCV 17 " --> pdb=" O ARGCV 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCV 82 " --> pdb=" O ASPCV 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCV 75 " --> pdb=" O SERCV 72 " (cutoff:3.500A) Processing sheet with id=260, first strand: chain 'CV' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCV 38 " --> pdb=" O TYRCV 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCV 54 " --> pdb=" O LEUCV 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPCV 40 " --> pdb=" O LEUCV 52 " (cutoff:3.500A) Processing sheet with id=261, first strand: chain 'CX' and resid 3 through 6 Processing sheet with id=262, first strand: chain 'CX' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILECX 34 " --> pdb=" O LYSCX 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSCX 50 " --> pdb=" O ILECX 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPCX 36 " --> pdb=" O ILECX 48 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain 'CX' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNCX 98 " --> pdb=" O ASPCX 106 " (cutoff:3.500A) Processing sheet with id=264, first strand: chain 'CY' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPCY 17 " --> pdb=" O ARGCY 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGCY 82 " --> pdb=" O ASPCY 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPCY 75 " --> pdb=" O SERCY 72 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'CY' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUCY 38 " --> pdb=" O TYRCY 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRCY 54 " --> pdb=" O LEUCY 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPCY 40 " --> pdb=" O LEUCY 52 " (cutoff:3.500A) Processing sheet with id=266, first strand: chain 'C0' and resid 3 through 6 Processing sheet with id=267, first strand: chain 'C0' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEC0 34 " --> pdb=" O LYSC0 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSC0 50 " --> pdb=" O ILEC0 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPC0 36 " --> pdb=" O ILEC0 48 " (cutoff:3.500A) Processing sheet with id=268, first strand: chain 'C0' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNC0 98 " --> pdb=" O ASPC0 106 " (cutoff:3.500A) Processing sheet with id=269, first strand: chain 'C1' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPC1 17 " --> pdb=" O ARGC1 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGC1 82 " --> pdb=" O ASPC1 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPC1 75 " --> pdb=" O SERC1 72 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain 'C1' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUC1 38 " --> pdb=" O TYRC1 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRC1 54 " --> pdb=" O LEUC1 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPC1 40 " --> pdb=" O LEUC1 52 " (cutoff:3.500A) Processing sheet with id=271, first strand: chain 'C3' and resid 3 through 6 Processing sheet with id=272, first strand: chain 'C3' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEC3 34 " --> pdb=" O LYSC3 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSC3 50 " --> pdb=" O ILEC3 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPC3 36 " --> pdb=" O ILEC3 48 " (cutoff:3.500A) Processing sheet with id=273, first strand: chain 'C3' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNC3 98 " --> pdb=" O ASPC3 106 " (cutoff:3.500A) Processing sheet with id=274, first strand: chain 'C4' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPC4 17 " --> pdb=" O ARGC4 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGC4 82 " --> pdb=" O ASPC4 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPC4 75 " --> pdb=" O SERC4 72 " (cutoff:3.500A) Processing sheet with id=275, first strand: chain 'C4' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUC4 38 " --> pdb=" O TYRC4 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRC4 54 " --> pdb=" O LEUC4 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPC4 40 " --> pdb=" O LEUC4 52 " (cutoff:3.500A) Processing sheet with id=276, first strand: chain 'C6' and resid 3 through 6 Processing sheet with id=277, first strand: chain 'C6' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEC6 34 " --> pdb=" O LYSC6 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSC6 50 " --> pdb=" O ILEC6 34 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N TRPC6 36 " --> pdb=" O ILEC6 48 " (cutoff:3.500A) Processing sheet with id=278, first strand: chain 'C6' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNC6 98 " --> pdb=" O ASPC6 106 " (cutoff:3.500A) Processing sheet with id=279, first strand: chain 'C7' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPC7 17 " --> pdb=" O ARGC7 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGC7 82 " --> pdb=" O ASPC7 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPC7 75 " --> pdb=" O SERC7 72 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain 'C7' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUC7 38 " --> pdb=" O TYRC7 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRC7 54 " --> pdb=" O LEUC7 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPC7 40 " --> pdb=" O LEUC7 52 " (cutoff:3.500A) Processing sheet with id=281, first strand: chain 'C9' and resid 3 through 6 Processing sheet with id=282, first strand: chain 'C9' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEC9 34 " --> pdb=" O LYSC9 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSC9 50 " --> pdb=" O ILEC9 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPC9 36 " --> pdb=" O ILEC9 48 " (cutoff:3.500A) Processing sheet with id=283, first strand: chain 'C9' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNC9 98 " --> pdb=" O ASPC9 106 " (cutoff:3.500A) Processing sheet with id=284, first strand: chain 'DA' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPDA 17 " --> pdb=" O ARGDA 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGDA 82 " --> pdb=" O ASPDA 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPDA 75 " --> pdb=" O SERDA 72 " (cutoff:3.500A) Processing sheet with id=285, first strand: chain 'DA' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUDA 38 " --> pdb=" O TYRDA 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRDA 54 " --> pdb=" O LEUDA 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPDA 40 " --> pdb=" O LEUDA 52 " (cutoff:3.500A) Processing sheet with id=286, first strand: chain 'DC' and resid 3 through 6 Processing sheet with id=287, first strand: chain 'DC' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEDC 34 " --> pdb=" O LYSDC 50 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSDC 50 " --> pdb=" O ILEDC 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPDC 36 " --> pdb=" O ILEDC 48 " (cutoff:3.500A) Processing sheet with id=288, first strand: chain 'DC' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNDC 98 " --> pdb=" O ASPDC 106 " (cutoff:3.500A) Processing sheet with id=289, first strand: chain 'DD' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPDD 17 " --> pdb=" O ARGDD 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGDD 82 " --> pdb=" O ASPDD 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPDD 75 " --> pdb=" O SERDD 72 " (cutoff:3.500A) Processing sheet with id=290, first strand: chain 'DD' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUDD 38 " --> pdb=" O TYRDD 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRDD 54 " --> pdb=" O LEUDD 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPDD 40 " --> pdb=" O LEUDD 52 " (cutoff:3.500A) Processing sheet with id=291, first strand: chain 'DF' and resid 3 through 6 Processing sheet with id=292, first strand: chain 'DF' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEDF 34 " --> pdb=" O LYSDF 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSDF 50 " --> pdb=" O ILEDF 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPDF 36 " --> pdb=" O ILEDF 48 " (cutoff:3.500A) Processing sheet with id=293, first strand: chain 'DF' and resid 98 through 99 removed outlier: 3.883A pdb=" N ASNDF 98 " --> pdb=" O ASPDF 106 " (cutoff:3.500A) Processing sheet with id=294, first strand: chain 'DG' and resid 4 through 7 removed outlier: 5.947A pdb=" N ASPDG 17 " --> pdb=" O ARGDG 82 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARGDG 82 " --> pdb=" O ASPDG 17 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASPDG 75 " --> pdb=" O SERDG 72 " (cutoff:3.500A) Processing sheet with id=295, first strand: chain 'DG' and resid 10 through 12 removed outlier: 6.098A pdb=" N LEUDG 38 " --> pdb=" O TYRDG 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRDG 54 " --> pdb=" O LEUDG 38 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N TRPDG 40 " --> pdb=" O LEUDG 52 " (cutoff:3.500A) Processing sheet with id=296, first strand: chain 'DI' and resid 3 through 6 Processing sheet with id=297, first strand: chain 'DI' and resid 10 through 12 removed outlier: 6.925A pdb=" N ILEDI 34 " --> pdb=" O LYSDI 50 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYSDI 50 " --> pdb=" O ILEDI 34 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N TRPDI 36 " --> pdb=" O ILEDI 48 " (cutoff:3.500A) Processing sheet with id=298, first strand: chain 'DI' and resid 98 through 99 removed outlier: 3.884A pdb=" N ASNDI 98 " --> pdb=" O ASPDI 106 " (cutoff:3.500A) Processing sheet with id=299, first strand: chain 'DJ' and resid 4 through 7 removed outlier: 5.948A pdb=" N ASPDJ 17 " --> pdb=" O ARGDJ 82 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGDJ 82 " --> pdb=" O ASPDJ 17 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASPDJ 75 " --> pdb=" O SERDJ 72 " (cutoff:3.500A) Processing sheet with id=300, first strand: chain 'DJ' and resid 10 through 12 removed outlier: 6.097A pdb=" N LEUDJ 38 " --> pdb=" O TYRDJ 54 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYRDJ 54 " --> pdb=" O LEUDJ 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N TRPDJ 40 " --> pdb=" O LEUDJ 52 " (cutoff:3.500A) 4260 hydrogen bonds defined for protein. 9900 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: 74.18 Time building geometry restraints manager: 33.28 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.00 - 1.17: 300 1.17 - 1.34: 31356 1.34 - 1.51: 48564 1.51 - 1.68: 37140 1.68 - 1.86: 360 Bond restraints: 117720 Sorted by residual: bond pdb=" C ILEBA 111 " pdb=" OXT ILEBA 111 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C ILEDD 111 " pdb=" OXT ILEDD 111 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C ILEAA 111 " pdb=" OXT ILEAA 111 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C ILE K 111 " pdb=" OXT ILE K 111 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C ILEB1 111 " pdb=" OXT ILEB1 111 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 ... (remaining 117715 not shown) Histogram of bond angle deviations from ideal: 93.55 - 103.27: 2244 103.27 - 112.99: 57612 112.99 - 122.70: 78252 122.70 - 132.42: 21552 132.42 - 142.14: 300 Bond angle restraints: 159960 Sorted by residual: angle pdb=" N LYSCU 67 " pdb=" CA LYSCU 67 " pdb=" C LYSCU 67 " ideal model delta sigma weight residual 113.43 98.91 14.52 1.26e+00 6.30e-01 1.33e+02 angle pdb=" N LYSCL 67 " pdb=" CA LYSCL 67 " pdb=" C LYSCL 67 " ideal model delta sigma weight residual 113.43 98.91 14.52 1.26e+00 6.30e-01 1.33e+02 angle pdb=" N LYSA3 67 " pdb=" CA LYSA3 67 " pdb=" C LYSA3 67 " ideal model delta sigma weight residual 113.43 98.91 14.52 1.26e+00 6.30e-01 1.33e+02 angle pdb=" N LYSB9 67 " pdb=" CA LYSB9 67 " pdb=" C LYSB9 67 " ideal model delta sigma weight residual 113.43 98.91 14.52 1.26e+00 6.30e-01 1.33e+02 angle pdb=" N LYSBL 67 " pdb=" CA LYSBL 67 " pdb=" C LYSBL 67 " ideal model delta sigma weight residual 113.43 98.91 14.52 1.26e+00 6.30e-01 1.33e+02 ... (remaining 159955 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.77: 63300 17.77 - 35.53: 4020 35.53 - 53.30: 660 53.30 - 71.07: 600 71.07 - 88.83: 240 Dihedral angle restraints: 68820 sinusoidal: 26700 harmonic: 42120 Sorted by residual: dihedral pdb=" N ASPCU 66 " pdb=" C ASPCU 66 " pdb=" CA ASPCU 66 " pdb=" CB ASPCU 66 " ideal model delta harmonic sigma weight residual 122.80 142.87 -20.07 0 2.50e+00 1.60e-01 6.44e+01 dihedral pdb=" N ASPBL 66 " pdb=" C ASPBL 66 " pdb=" CA ASPBL 66 " pdb=" CB ASPBL 66 " ideal model delta harmonic sigma weight residual 122.80 142.87 -20.07 0 2.50e+00 1.60e-01 6.44e+01 dihedral pdb=" N ASPAI 66 " pdb=" C ASPAI 66 " pdb=" CA ASPAI 66 " pdb=" CB ASPAI 66 " ideal model delta harmonic sigma weight residual 122.80 142.87 -20.07 0 2.50e+00 1.60e-01 6.44e+01 ... (remaining 68817 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.152: 12600 0.152 - 0.304: 3240 0.304 - 0.456: 960 0.456 - 0.608: 180 0.608 - 0.761: 180 Chirality restraints: 17160 Sorted by residual: chirality pdb=" CA ASP T 66 " pdb=" N ASP T 66 " pdb=" C ASP T 66 " pdb=" CB ASP T 66 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA ASPBX 66 " pdb=" N ASPBX 66 " pdb=" C ASPBX 66 " pdb=" CB ASPBX 66 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA ASPCX 66 " pdb=" N ASPCX 66 " pdb=" C ASPCX 66 " pdb=" CB ASPCX 66 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 ... (remaining 17157 not shown) Planarity restraints: 20700 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR 2 95 " -0.235 2.00e-02 2.50e+03 1.32e-01 3.47e+02 pdb=" CG TYR 2 95 " 0.052 2.00e-02 2.50e+03 pdb=" CD1 TYR 2 95 " 0.097 2.00e-02 2.50e+03 pdb=" CD2 TYR 2 95 " 0.158 2.00e-02 2.50e+03 pdb=" CE1 TYR 2 95 " 0.129 2.00e-02 2.50e+03 pdb=" CE2 TYR 2 95 " 0.027 2.00e-02 2.50e+03 pdb=" CZ TYR 2 95 " -0.075 2.00e-02 2.50e+03 pdb=" OH TYR 2 95 " -0.154 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYRDI 95 " 0.235 2.00e-02 2.50e+03 1.32e-01 3.47e+02 pdb=" CG TYRDI 95 " -0.052 2.00e-02 2.50e+03 pdb=" CD1 TYRDI 95 " -0.097 2.00e-02 2.50e+03 pdb=" CD2 TYRDI 95 " -0.158 2.00e-02 2.50e+03 pdb=" CE1 TYRDI 95 " -0.129 2.00e-02 2.50e+03 pdb=" CE2 TYRDI 95 " -0.027 2.00e-02 2.50e+03 pdb=" CZ TYRDI 95 " 0.075 2.00e-02 2.50e+03 pdb=" OH TYRDI 95 " 0.154 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYRCI 95 " 0.235 2.00e-02 2.50e+03 1.32e-01 3.47e+02 pdb=" CG TYRCI 95 " -0.052 2.00e-02 2.50e+03 pdb=" CD1 TYRCI 95 " -0.097 2.00e-02 2.50e+03 pdb=" CD2 TYRCI 95 " -0.158 2.00e-02 2.50e+03 pdb=" CE1 TYRCI 95 " -0.129 2.00e-02 2.50e+03 pdb=" CE2 TYRCI 95 " -0.027 2.00e-02 2.50e+03 pdb=" CZ TYRCI 95 " 0.075 2.00e-02 2.50e+03 pdb=" OH TYRCI 95 " 0.154 2.00e-02 2.50e+03 ... (remaining 20697 not shown) Histogram of nonbonded interaction distances: 1.69 - 2.33: 180 2.33 - 2.97: 54864 2.97 - 3.61: 156816 3.61 - 4.26: 277620 4.26 - 4.90: 450324 Nonbonded interactions: 939804 Sorted by model distance: nonbonded pdb=" CE1 HISB1 31 " pdb=" OG SERB1 97 " model vdw 1.686 3.260 nonbonded pdb=" CE1 HISDD 31 " pdb=" OG SERDD 97 " model vdw 1.686 3.260 nonbonded pdb=" CE1 HISBS 31 " pdb=" OG SERBS 97 " model vdw 1.686 3.260 nonbonded pdb=" CE1 HIS X 31 " pdb=" OG SER X 97 " model vdw 1.686 3.260 nonbonded pdb=" CE1 HISC1 31 " pdb=" OG SERC1 97 " model vdw 1.686 3.260 ... (remaining 939799 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '3' selection = chain '6' selection = chain '9' selection = chain 'A1' selection = chain 'A4' selection = chain 'A7' selection = chain 'AA' selection = chain 'AD' selection = chain 'AG' selection = chain 'AJ' selection = chain 'AM' selection = chain 'AP' selection = chain 'AS' selection = chain 'AV' selection = chain 'AY' selection = chain 'B1' selection = chain 'B4' selection = chain 'B7' selection = chain 'BA' selection = chain 'BD' selection = chain 'BG' selection = chain 'BJ' selection = chain 'BM' selection = chain 'BP' selection = chain 'BS' selection = chain 'BV' selection = chain 'BY' selection = chain 'C1' selection = chain 'C4' selection = chain 'C7' selection = chain 'CA' selection = chain 'CD' selection = chain 'CG' selection = chain 'CJ' selection = chain 'CM' selection = chain 'CP' selection = chain 'CS' selection = chain 'CV' selection = chain 'CY' selection = chain 'D' selection = chain 'DA' selection = chain 'DD' selection = chain 'DG' selection = chain 'DJ' selection = chain 'G' selection = chain 'K' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'c' selection = chain 'f' selection = chain 'i' selection = chain 'l' selection = chain 'o' selection = chain 'r' selection = chain 'u' selection = chain 'x' } ncs_group { reference = chain '1' selection = chain '4' selection = chain '7' selection = chain 'A' selection = chain 'A2' selection = chain 'A5' selection = chain 'A8' selection = chain 'AB' selection = chain 'AE' selection = chain 'AH' selection = chain 'AK' selection = chain 'AN' selection = chain 'AQ' selection = chain 'AT' selection = chain 'AW' selection = chain 'AZ' selection = chain 'B' selection = chain 'B2' selection = chain 'B5' selection = chain 'B8' selection = chain 'BB' selection = chain 'BE' selection = chain 'BH' selection = chain 'BK' selection = chain 'BN' selection = chain 'BQ' selection = chain 'BT' selection = chain 'BW' selection = chain 'BZ' selection = chain 'C2' selection = chain 'C5' selection = chain 'C8' selection = chain 'CB' selection = chain 'CE' selection = chain 'CH' selection = chain 'CK' selection = chain 'CN' selection = chain 'CQ' selection = chain 'CT' selection = chain 'CW' selection = chain 'CZ' selection = chain 'DB' selection = chain 'DE' selection = chain 'DH' selection = chain 'E' selection = chain 'I' selection = chain 'M' selection = chain 'P' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' selection = chain 'p' selection = chain 's' selection = chain 'v' selection = chain 'y' } ncs_group { reference = chain '2' selection = chain '5' selection = chain '8' selection = chain 'A0' selection = chain 'A3' selection = chain 'A6' selection = chain 'A9' selection = chain 'AC' selection = chain 'AF' selection = chain 'AI' selection = chain 'AL' selection = chain 'AO' selection = chain 'AR' selection = chain 'AU' selection = chain 'AX' selection = chain 'B0' selection = chain 'B3' selection = chain 'B6' selection = chain 'B9' selection = chain 'BC' selection = chain 'BF' selection = chain 'BI' selection = chain 'BL' selection = chain 'BO' selection = chain 'BR' selection = chain 'BU' selection = chain 'BX' selection = chain 'C' selection = chain 'C0' selection = chain 'C3' selection = chain 'C6' selection = chain 'C9' selection = chain 'CC' selection = chain 'CF' selection = chain 'CI' selection = chain 'CL' selection = chain 'CO' selection = chain 'CR' selection = chain 'CU' selection = chain 'CX' selection = chain 'DC' selection = chain 'DF' selection = chain 'DI' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'N' selection = chain 'Q' selection = chain 'T' selection = chain 'W' selection = chain 'Z' selection = chain 'b' selection = chain 'e' selection = chain 'h' selection = chain 'k' selection = chain 'n' selection = chain 'q' selection = chain 't' selection = chain 'w' selection = chain 'z' } Set up NCS constraints Number of NCS constrained groups: 3 pdb_interpretation.ncs_group { reference = chain '0' selection = chain '3' selection = chain '6' selection = chain '9' selection = chain 'A1' selection = chain 'A4' selection = chain 'A7' selection = chain 'AA' selection = chain 'AD' selection = chain 'AG' selection = chain 'AJ' selection = chain 'AM' selection = chain 'AP' selection = chain 'AS' selection = chain 'AV' selection = chain 'AY' selection = chain 'B1' selection = chain 'B4' selection = chain 'B7' selection = chain 'BA' selection = chain 'BD' selection = chain 'BG' selection = chain 'BJ' selection = chain 'BM' selection = chain 'BP' selection = chain 'BS' selection = chain 'BV' selection = chain 'BY' selection = chain 'C1' selection = chain 'C4' selection = chain 'C7' selection = chain 'CA' selection = chain 'CD' selection = chain 'CG' selection = chain 'CJ' selection = chain 'CM' selection = chain 'CP' selection = chain 'CS' selection = chain 'CV' selection = chain 'CY' selection = chain 'D' selection = chain 'DA' selection = chain 'DD' selection = chain 'DG' selection = chain 'DJ' selection = chain 'G' selection = chain 'K' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'c' selection = chain 'f' selection = chain 'i' selection = chain 'l' selection = chain 'o' selection = chain 'r' selection = chain 'u' selection = chain 'x' } pdb_interpretation.ncs_group { reference = chain '1' selection = chain '4' selection = chain '7' selection = chain 'A' selection = chain 'A2' selection = chain 'A5' selection = chain 'A8' selection = chain 'AB' selection = chain 'AE' selection = chain 'AH' selection = chain 'AK' selection = chain 'AN' selection = chain 'AQ' selection = chain 'AT' selection = chain 'AW' selection = chain 'AZ' selection = chain 'B' selection = chain 'B2' selection = chain 'B5' selection = chain 'B8' selection = chain 'BB' selection = chain 'BE' selection = chain 'BH' selection = chain 'BK' selection = chain 'BN' selection = chain 'BQ' selection = chain 'BT' selection = chain 'BW' selection = chain 'BZ' selection = chain 'C2' selection = chain 'C5' selection = chain 'C8' selection = chain 'CB' selection = chain 'CE' selection = chain 'CH' selection = chain 'CK' selection = chain 'CN' selection = chain 'CQ' selection = chain 'CT' selection = chain 'CW' selection = chain 'CZ' selection = chain 'DB' selection = chain 'DE' selection = chain 'DH' selection = chain 'E' selection = chain 'I' selection = chain 'M' selection = chain 'P' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' selection = chain 'p' selection = chain 's' selection = chain 'v' selection = chain 'y' } pdb_interpretation.ncs_group { reference = chain '2' selection = chain '5' selection = chain '8' selection = chain 'A0' selection = chain 'A3' selection = chain 'A6' selection = chain 'A9' selection = chain 'AC' selection = chain 'AF' selection = chain 'AI' selection = chain 'AL' selection = chain 'AO' selection = chain 'AR' selection = chain 'AU' selection = chain 'AX' selection = chain 'B0' selection = chain 'B3' selection = chain 'B6' selection = chain 'B9' selection = chain 'BC' selection = chain 'BF' selection = chain 'BI' selection = chain 'BL' selection = chain 'BO' selection = chain 'BR' selection = chain 'BU' selection = chain 'BX' selection = chain 'C' selection = chain 'C0' selection = chain 'C3' selection = chain 'C6' selection = chain 'C9' selection = chain 'CC' selection = chain 'CF' selection = chain 'CI' selection = chain 'CL' selection = chain 'CO' selection = chain 'CR' selection = chain 'CU' selection = chain 'CX' selection = chain 'DC' selection = chain 'DF' selection = chain 'DI' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'N' selection = chain 'Q' selection = chain 'T' selection = chain 'W' selection = chain 'Z' selection = chain 'b' selection = chain 'e' selection = chain 'h' selection = chain 'k' selection = chain 'n' selection = chain 'q' selection = chain 't' selection = chain 'w' selection = chain 'z' } Set refine NCS operators NCS operators will be refined. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 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: 1.200 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: 0.080 Extract box with map and model: 11.090 Check model and map are aligned: 1.210 Set scattering table: 0.760 Process input model: 250.960 Find NCS groups from input model: 6.560 Set up NCS constraints: 3.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.050 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:1.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 277.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3864 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 : 0.027 0.232 117720 Z= 1.739 Angle : 2.656 24.145 159960 Z= 1.692 Chirality : 0.165 0.761 17160 Planarity : 0.020 0.132 20700 Dihedral : 14.744 88.835 42000 Min Nonbonded Distance : 1.686 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 1.26 % Allowed : 4.60 % Favored : 94.14 % Rotamer: Outliers : 1.90 % Allowed : 5.88 % Favored : 92.23 % Cbeta Deviations : 4.95 % Peptide Plane: Cis-proline : 18.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.43 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.16 (0.06), residues: 14340 helix: -4.93 (0.06), residues: 360 sheet: -0.60 (0.07), residues: 4920 loop : -1.85 (0.06), residues: 9060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.207 0.049 TRPB9 36 HIS 0.001 0.000 HIS n 35 PHE 0.142 0.023 PHEDC 105 TYR 0.235 0.020 TYR 2 95 ARG 0.060 0.008 ARGB3 40 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28680 Ramachandran restraints generated. 14340 Oldfield, 0 Emsley, 14340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28680 Ramachandran restraints generated. 14340 Oldfield, 0 Emsley, 14340 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 32 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 31 time to evaluate : 0.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 32 average time/residue: 0.1865 time to fit residues: 6.2979 Evaluate side-chains 9 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 8 time to evaluate : 0.084 Evaluate side-chains 7 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 6 time to evaluate : 0.013 Fit side-chains REVERT: 1 214 HIS cc_start: 0.7674 (m-70) cc_final: 0.6768 (p90) outliers start: 1 outliers final: 0 residues processed: 7 average time/residue: 0.0614 time to fit residues: 0.4612 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.016 Evaluate side-chains 29 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 27 time to evaluate : 0.074 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 64 PHE cc_start: 0.6368 (m-80) cc_final: 0.6020 (m-80) REVERT: 2 86 LEU cc_start: 0.7084 (mt) cc_final: 0.6607 (pp) outliers start: 2 outliers final: 0 residues processed: 28 average time/residue: 0.0845 time to fit residues: 2.6564 Evaluate side-chains 16 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 16 time to evaluate : 0.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1165 optimal weight: 0.3980 chunk 1045 optimal weight: 0.0370 chunk 580 optimal weight: 0.0070 chunk 357 optimal weight: 10.0000 chunk 705 optimal weight: 5.9990 chunk 558 optimal weight: 0.8980 chunk 1081 optimal weight: 10.0000 chunk 418 optimal weight: 0.0570 chunk 657 optimal weight: 0.2980 chunk 805 optimal weight: 10.0000 chunk 1253 optimal weight: 10.0000 overall best weight: 0.1594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 6 GLN ** u 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 98 HIS Total number of N/Q/H flips: 2 Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3981 moved from start: 0.5375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 117720 Z= 0.198 Angle : 0.664 8.186 159960 Z= 0.363 Chirality : 0.046 0.165 17160 Planarity : 0.005 0.034 20700 Dihedral : 6.732 41.770 15960 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.35 % Favored : 96.23 % Rotamer: Outliers : 0.47 % Allowed : 1.42 % Favored : 98.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.57 (0.06), residues: 14340 helix: -4.77 (0.08), residues: 360 sheet: -0.67 (0.06), residues: 6120 loop : -1.11 (0.07), residues: 7860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.005 TRPBL 102 HIS 0.005 0.002 HISBD 31 PHE 0.032 0.003 PHE 3 103 TYR 0.018 0.002 TYRCR 33 ARG 0.001 0.000 ARGCU 40 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28648 Ramachandran restraints generated. 14324 Oldfield, 0 Emsley, 14324 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28648 Ramachandran restraints generated. 14324 Oldfield, 0 Emsley, 14324 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 15 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 15 time to evaluate : 0.083 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 15 average time/residue: 0.1925 time to fit residues: 3.1064 Evaluate side-chains 7 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.074 Evaluate side-chains 9 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.017 Fit side-chains REVERT: j 210 THR cc_start: 0.8149 (p) cc_final: 0.7929 (p) REVERT: j 214 HIS cc_start: 0.7732 (m-70) cc_final: 0.6703 (p90) outliers start: 0 outliers final: 0 residues processed: 9 average time/residue: 0.0581 time to fit residues: 0.5601 Evaluate side-chains 6 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.044 Evaluate side-chains 23 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 22 time to evaluate : 0.091 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: t 100 ASN cc_start: 0.6415 (t0) cc_final: 0.5405 (t0) outliers start: 1 outliers final: 0 residues processed: 23 average time/residue: 0.0789 time to fit residues: 2.0972 Evaluate side-chains 15 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 15 time to evaluate : 0.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 696 optimal weight: 0.0970 chunk 388 optimal weight: 0.9990 chunk 1043 optimal weight: 8.9990 chunk 853 optimal weight: 40.0000 chunk 345 optimal weight: 0.0970 chunk 1255 optimal weight: 50.0000 chunk 1356 optimal weight: 0.5980 chunk 1118 optimal weight: 0.0970 chunk 1244 optimal weight: 40.0000 chunk 428 optimal weight: 0.3980 chunk 1007 optimal weight: 8.9990 overall best weight: 0.2574 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: l 31 HIS Total number of N/Q/H flips: 1 Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 214 HIS Total number of N/Q/H flips: 1 Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BR 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3941 moved from start: 0.6774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 117720 Z= 0.176 Angle : 0.601 7.373 159960 Z= 0.321 Chirality : 0.044 0.154 17160 Planarity : 0.005 0.050 20700 Dihedral : 5.947 28.988 15960 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.42 % Allowed : 2.93 % Favored : 96.65 % Rotamer: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.06), residues: 14340 helix: -4.80 (0.07), residues: 360 sheet: -0.29 (0.06), residues: 6600 loop : -0.93 (0.07), residues: 7380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRPCO 102 HIS 0.003 0.001 HISCB 214 PHE 0.019 0.002 PHEAM 103 TYR 0.026 0.003 TYRAT 208 ARG 0.002 0.000 ARGAD 24 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28170 Ramachandran restraints generated. 14085 Oldfield, 0 Emsley, 14085 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28170 Ramachandran restraints generated. 14085 Oldfield, 0 Emsley, 14085 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 12 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 12 time to evaluate : 0.075 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 12 average time/residue: 0.2291 time to fit residues: 2.9540 Evaluate side-chains 6 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.107 Evaluate side-chains 7 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.013 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.0501 time to fit residues: 0.3837 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.015 Evaluate side-chains 20 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 20 time to evaluate : 0.075 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 20 average time/residue: 0.0891 time to fit residues: 2.0425 Evaluate side-chains 14 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 14 time to evaluate : 0.078 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1240 optimal weight: 0.3980 chunk 943 optimal weight: 10.0000 chunk 651 optimal weight: 10.0000 chunk 138 optimal weight: 20.0000 chunk 599 optimal weight: 0.0370 chunk 843 optimal weight: 8.9990 chunk 1259 optimal weight: 0.3980 chunk 1333 optimal weight: 30.0000 chunk 658 optimal weight: 8.9990 chunk 1194 optimal weight: 30.0000 chunk 359 optimal weight: 7.9990 overall best weight: 3.5662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: l 58 ASN l 98 HIS Total number of N/Q/H flips: 2 Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 82 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4163 moved from start: 0.7292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 117720 Z= 0.172 Angle : 0.553 6.394 159960 Z= 0.297 Chirality : 0.042 0.154 17160 Planarity : 0.004 0.029 20700 Dihedral : 5.235 23.411 15960 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 17.28 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.47 % Allowed : 0.95 % Favored : 98.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.86 (0.07), residues: 14340 helix: -4.83 (0.07), residues: 360 sheet: -0.18 (0.06), residues: 6600 loop : -0.61 (0.07), residues: 7380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRPBO 102 HIS 0.002 0.001 HISDH 214 PHE 0.020 0.002 PHEAD 103 TYR 0.018 0.002 TYRAX 33 ARG 0.001 0.000 ARGCY 66 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27910 Ramachandran restraints generated. 13955 Oldfield, 0 Emsley, 13955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27910 Ramachandran restraints generated. 13955 Oldfield, 0 Emsley, 13955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.073 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 11 average time/residue: 0.1741 time to fit residues: 2.1416 Evaluate side-chains 7 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.124 Evaluate side-chains 7 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.013 Fit side-chains REVERT: AQ 208 TYR cc_start: 0.7037 (m-80) cc_final: 0.6513 (m-10) REVERT: AQ 222 TYR cc_start: 0.7303 (t80) cc_final: 0.6843 (t80) outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.1024 time to fit residues: 0.7494 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.039 Evaluate side-chains 19 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 18 time to evaluate : 0.074 Fit side-chains revert: symmetry clash REVERT: Z 64 PHE cc_start: 0.3612 (m-80) cc_final: 0.3168 (m-10) REVERT: Z 70 ILE cc_start: 0.7712 (mm) cc_final: 0.7199 (pt) REVERT: Z 86 LEU cc_start: 0.7819 (mm) cc_final: 0.6970 (tp) REVERT: Z 91 THR cc_start: 0.8091 (p) cc_final: 0.7798 (p) REVERT: Z 100 ASN cc_start: 0.4902 (t0) cc_final: 0.4533 (t0) outliers start: 1 outliers final: 0 residues processed: 18 average time/residue: 0.0741 time to fit residues: 1.5727 Evaluate side-chains 11 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.078 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1110 optimal weight: 0.3980 chunk 757 optimal weight: 1.9990 chunk 19 optimal weight: 0.0870 chunk 993 optimal weight: 7.9990 chunk 550 optimal weight: 7.9990 chunk 1138 optimal weight: 3.9990 chunk 922 optimal weight: 0.7980 chunk 1 optimal weight: 20.0000 chunk 681 optimal weight: 7.9990 chunk 1197 optimal weight: 0.0010 chunk 336 optimal weight: 3.9990 overall best weight: 0.6566 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 77 ASN Z 82 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3997 moved from start: 0.7870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.019 117720 Z= 0.127 Angle : 0.569 6.407 159960 Z= 0.304 Chirality : 0.044 0.180 17160 Planarity : 0.004 0.034 20700 Dihedral : 5.071 24.446 15960 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.35 % Favored : 96.23 % Rotamer: Outliers : 0.47 % Allowed : 0.47 % Favored : 99.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.76 (0.07), residues: 14340 helix: -4.90 (0.06), residues: 360 sheet: -0.05 (0.06), residues: 6600 loop : -0.61 (0.07), residues: 7380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRPCX 102 HIS 0.002 0.001 HISDC 35 PHE 0.015 0.002 PHEBR 27 TYR 0.025 0.002 TYRB3 33 ARG 0.001 0.000 ARG 0 66 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27662 Ramachandran restraints generated. 13831 Oldfield, 0 Emsley, 13831 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27662 Ramachandran restraints generated. 13831 Oldfield, 0 Emsley, 13831 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.076 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: AS 4 MET cc_start: 0.2472 (tpt) cc_final: 0.2196 (tpt) outliers start: 0 outliers final: 0 residues processed: 10 average time/residue: 0.1718 time to fit residues: 1.9007 Evaluate side-chains 9 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.088 Evaluate side-chains 8 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.013 Fit side-chains REVERT: A2 222 TYR cc_start: 0.6922 (t80) cc_final: 0.6363 (t80) outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.0971 time to fit residues: 0.8121 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.015 Evaluate side-chains 20 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 19 time to evaluate : 0.074 Fit side-chains REVERT: Z 64 PHE cc_start: 0.3861 (m-80) cc_final: 0.3557 (m-10) REVERT: Z 66 ASP cc_start: 0.6415 (t0) cc_final: 0.6159 (t0) REVERT: Z 70 ILE cc_start: 0.7927 (mm) cc_final: 0.7596 (pt) REVERT: Z 86 LEU cc_start: 0.8138 (mm) cc_final: 0.7440 (tp) REVERT: Z 88 SER cc_start: 0.7296 (t) cc_final: 0.7008 (t) outliers start: 1 outliers final: 0 residues processed: 19 average time/residue: 0.0726 time to fit residues: 1.6255 Evaluate side-chains 12 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 12 time to evaluate : 0.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 448 optimal weight: 10.0000 chunk 1201 optimal weight: 20.0000 chunk 263 optimal weight: 8.9990 chunk 783 optimal weight: 0.9990 chunk 329 optimal weight: 1.9990 chunk 1335 optimal weight: 0.0670 chunk 1108 optimal weight: 0.9980 chunk 618 optimal weight: 50.0000 chunk 111 optimal weight: 7.9990 chunk 441 optimal weight: 5.9990 chunk 700 optimal weight: 0.9990 overall best weight: 1.0124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DJ 98 HIS Total number of N/Q/H flips: 1 Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 82 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3979 moved from start: 0.8247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 117720 Z= 0.135 Angle : 0.561 5.944 159960 Z= 0.291 Chirality : 0.042 0.133 17160 Planarity : 0.004 0.028 20700 Dihedral : 4.987 24.373 15960 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 14.68 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.47 % Allowed : 0.95 % Favored : 98.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.07), residues: 14340 helix: -4.72 (0.07), residues: 720 sheet: -0.04 (0.06), residues: 7080 loop : -0.43 (0.08), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP 8 102 HIS 0.005 0.002 HISB1 98 PHE 0.023 0.002 PHEBG 103 TYR 0.015 0.002 TYRC1 101 ARG 0.001 0.000 ARG G 59 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27184 Ramachandran restraints generated. 13592 Oldfield, 0 Emsley, 13592 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27184 Ramachandran restraints generated. 13592 Oldfield, 0 Emsley, 13592 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 15 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 15 time to evaluate : 0.077 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 15 average time/residue: 0.1620 time to fit residues: 2.6437 Evaluate side-chains 8 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.077 Evaluate side-chains 8 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.013 Fit side-chains REVERT: CB 209 PRO cc_start: 0.8850 (Cg_endo) cc_final: 0.8621 (Cg_exo) REVERT: CB 222 TYR cc_start: 0.6728 (t80) cc_final: 0.5964 (t80) outliers start: 0 outliers final: 0 residues processed: 8 average time/residue: 0.0606 time to fit residues: 0.5184 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.041 Evaluate side-chains 17 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 16 time to evaluate : 0.078 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 66 ASP cc_start: 0.6420 (t0) cc_final: 0.5747 (t70) REVERT: C 70 ILE cc_start: 0.8424 (mm) cc_final: 0.7924 (pt) REVERT: C 86 LEU cc_start: 0.8131 (mm) cc_final: 0.7693 (tp) REVERT: C 98 ASN cc_start: 0.6851 (t0) cc_final: 0.5553 (t0) outliers start: 1 outliers final: 0 residues processed: 17 average time/residue: 0.0812 time to fit residues: 1.6190 Evaluate side-chains 13 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 13 time to evaluate : 0.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1287 optimal weight: 4.9990 chunk 150 optimal weight: 0.7980 chunk 760 optimal weight: 10.0000 chunk 975 optimal weight: 0.0370 chunk 755 optimal weight: 0.0030 chunk 1123 optimal weight: 0.0570 chunk 745 optimal weight: 0.9990 chunk 1330 optimal weight: 4.9990 chunk 832 optimal weight: 0.4980 chunk 810 optimal weight: 5.9990 chunk 614 optimal weight: 0.0570 overall best weight: 0.1304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C0 82 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3896 moved from start: 0.8728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 117720 Z= 0.120 Angle : 0.572 5.705 159960 Z= 0.295 Chirality : 0.042 0.126 17160 Planarity : 0.004 0.029 20700 Dihedral : 4.688 24.539 15960 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 13.36 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.47 % Allowed : 1.90 % Favored : 97.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.07), residues: 14340 helix: -4.96 (0.05), residues: 360 sheet: 0.00 (0.06), residues: 6780 loop : -0.74 (0.07), residues: 7200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPAL 102 HIS 0.009 0.002 HIS o 31 PHE 0.010 0.001 PHE H 105 TYR 0.027 0.002 TYRC3 33 ARG 0.004 0.001 ARGB7 66 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26954 Ramachandran restraints generated. 13477 Oldfield, 0 Emsley, 13477 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26954 Ramachandran restraints generated. 13477 Oldfield, 0 Emsley, 13477 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.073 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 10 average time/residue: 0.1620 time to fit residues: 1.8110 Evaluate side-chains 7 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.086 Evaluate side-chains 7 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.014 Fit side-chains REVERT: AQ 209 PRO cc_start: 0.8698 (Cg_endo) cc_final: 0.8487 (Cg_exo) REVERT: AQ 222 TYR cc_start: 0.6700 (t80) cc_final: 0.5856 (t80) outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.0565 time to fit residues: 0.4285 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.049 Evaluate side-chains 16 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 15 time to evaluate : 0.075 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C0 66 ASP cc_start: 0.7328 (t0) cc_final: 0.7055 (t0) REVERT: C0 70 ILE cc_start: 0.8040 (mm) cc_final: 0.7685 (pt) REVERT: C0 86 LEU cc_start: 0.8263 (mm) cc_final: 0.7824 (tp) outliers start: 1 outliers final: 1 residues processed: 16 average time/residue: 0.0817 time to fit residues: 1.5562 Evaluate side-chains 15 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 14 time to evaluate : 0.092 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 822 optimal weight: 20.0000 chunk 531 optimal weight: 0.0040 chunk 794 optimal weight: 0.0060 chunk 400 optimal weight: 40.0000 chunk 261 optimal weight: 10.0000 chunk 257 optimal weight: 0.8980 chunk 845 optimal weight: 20.0000 chunk 906 optimal weight: 30.0000 chunk 657 optimal weight: 8.9990 chunk 123 optimal weight: 10.0000 chunk 1045 optimal weight: 30.0000 overall best weight: 3.9814 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C0 35 HIS ** C0 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4159 moved from start: 0.8811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 117720 Z= 0.167 Angle : 0.576 7.070 159960 Z= 0.298 Chirality : 0.045 0.268 17160 Planarity : 0.004 0.037 20700 Dihedral : 4.942 24.873 15960 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 18.86 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.35 % Favored : 96.23 % Rotamer: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.77 (0.07), residues: 14340 helix: -4.89 (0.06), residues: 360 sheet: -0.43 (0.06), residues: 7620 loop : -0.10 (0.08), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPDC 102 HIS 0.004 0.001 HISC4 31 PHE 0.009 0.002 PHEB3 64 TYR 0.019 0.002 TYRCU 33 ARG 0.002 0.000 ARGAG 66 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26736 Ramachandran restraints generated. 13368 Oldfield, 0 Emsley, 13368 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26736 Ramachandran restraints generated. 13368 Oldfield, 0 Emsley, 13368 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 12 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 12 time to evaluate : 0.091 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 12 average time/residue: 0.1328 time to fit residues: 1.7907 Evaluate side-chains 9 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.077 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.013 Fit side-chains REVERT: A2 222 TYR cc_start: 0.6427 (t80) cc_final: 0.6200 (t80) outliers start: 0 outliers final: 0 residues processed: 5 average time/residue: 0.0385 time to fit residues: 0.2223 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.015 Evaluate side-chains 14 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 14 time to evaluate : 0.075 Fit side-chains REVERT: C0 70 ILE cc_start: 0.8263 (mm) cc_final: 0.7651 (pt) outliers start: 0 outliers final: 0 residues processed: 14 average time/residue: 0.0521 time to fit residues: 0.9534 Evaluate side-chains 9 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1209 optimal weight: 2.9990 chunk 1274 optimal weight: 10.0000 chunk 1162 optimal weight: 20.0000 chunk 1239 optimal weight: 0.9980 chunk 1273 optimal weight: 6.9990 chunk 746 optimal weight: 9.9990 chunk 539 optimal weight: 8.9990 chunk 973 optimal weight: 8.9990 chunk 380 optimal weight: 5.9990 chunk 1120 optimal weight: 8.9990 chunk 1172 optimal weight: 7.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** z 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4276 moved from start: 0.9054 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 117720 Z= 0.190 Angle : 0.623 6.804 159960 Z= 0.325 Chirality : 0.044 0.265 17160 Planarity : 0.004 0.030 20700 Dihedral : 5.266 24.226 15960 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 20.09 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.54 (0.07), residues: 14340 helix: -4.96 (0.05), residues: 360 sheet: -0.21 (0.06), residues: 7140 loop : -0.07 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPCC 102 HIS 0.010 0.003 HISCX 35 PHE 0.009 0.002 PHE Q 105 TYR 0.033 0.002 TYRB6 33 ARG 0.006 0.001 ARGAM 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26506 Ramachandran restraints generated. 13253 Oldfield, 0 Emsley, 13253 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26506 Ramachandran restraints generated. 13253 Oldfield, 0 Emsley, 13253 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.072 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 11 average time/residue: 0.0932 time to fit residues: 1.2153 Evaluate side-chains 8 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.077 Evaluate side-chains 6 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.013 Fit side-chains REVERT: CB 222 TYR cc_start: 0.6897 (t80) cc_final: 0.6071 (t80) outliers start: 0 outliers final: 0 residues processed: 6 average time/residue: 0.0472 time to fit residues: 0.3137 Evaluate side-chains 5 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.108 Evaluate side-chains 16 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 16 time to evaluate : 0.087 Fit side-chains REVERT: z 66 ASP cc_start: 0.7869 (t0) cc_final: 0.7432 (t0) outliers start: 0 outliers final: 0 residues processed: 16 average time/residue: 0.0527 time to fit residues: 1.0726 Evaluate side-chains 10 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 1235 optimal weight: 4.9990 chunk 813 optimal weight: 10.0000 chunk 1310 optimal weight: 0.8980 chunk 799 optimal weight: 0.8980 chunk 621 optimal weight: 10.0000 chunk 911 optimal weight: 0.0370 chunk 1374 optimal weight: 0.0970 chunk 1265 optimal weight: 10.0000 chunk 1094 optimal weight: 0.8980 chunk 113 optimal weight: 8.9990 chunk 845 optimal weight: 20.0000 overall best weight: 0.5656 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BR 43 GLN BR 82 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4141 moved from start: 0.9219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 117720 Z= 0.147 Angle : 0.610 7.282 159960 Z= 0.317 Chirality : 0.044 0.217 17160 Planarity : 0.004 0.032 20700 Dihedral : 5.153 24.443 15960 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 16.32 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.47 % Allowed : 0.00 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.66 (0.07), residues: 14340 helix: -4.96 (0.06), residues: 360 sheet: -0.25 (0.06), residues: 7380 loop : -0.20 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPCC 102 HIS 0.008 0.003 HIS F 35 PHE 0.013 0.002 PHE 2 105 TYR 0.026 0.002 TYRBX 33 ARG 0.003 0.001 ARGC1 66 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26476 Ramachandran restraints generated. 13238 Oldfield, 0 Emsley, 13238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26476 Ramachandran restraints generated. 13238 Oldfield, 0 Emsley, 13238 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 9 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 9 time to evaluate : 0.077 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 9 average time/residue: 0.1030 time to fit residues: 1.1006 Evaluate side-chains 7 residues out of total 97 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.069 Evaluate side-chains 7 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 7 time to evaluate : 0.012 Fit side-chains REVERT: E 208 TYR cc_start: 0.7777 (m-80) cc_final: 0.6872 (m-10) outliers start: 0 outliers final: 0 residues processed: 7 average time/residue: 0.0482 time to fit residues: 0.3659 Evaluate side-chains 6 residues out of total 14 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6 time to evaluate : 0.031 Evaluate side-chains 20 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 19 time to evaluate : 0.070 Fit side-chains revert: symmetry clash REVERT: BR 66 ASP cc_start: 0.7634 (t0) cc_final: 0.7090 (t0) outliers start: 1 outliers final: 0 residues processed: 19 average time/residue: 0.0459 time to fit residues: 1.0968 Evaluate side-chains 12 residues out of total 100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 12 time to evaluate : 0.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1380 random chunks: chunk 671 optimal weight: 0.0770 chunk 869 optimal weight: 0.0770 chunk 1166 optimal weight: 30.0000 chunk 335 optimal weight: 8.9990 chunk 1009 optimal weight: 0.0670 chunk 161 optimal weight: 7.9990 chunk 304 optimal weight: 0.0170 chunk 1096 optimal weight: 0.0470 chunk 458 optimal weight: 7.9990 chunk 1125 optimal weight: 9.9990 chunk 138 optimal weight: 10.0000 overall best weight: 0.0570 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** z 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4459 r_free = 0.4459 target = 0.137351 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4209 r_free = 0.4209 target = 0.121595 restraints weight = 3859.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.4264 r_free = 0.4264 target = 0.125019 restraints weight = 2706.992| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.4309 r_free = 0.4309 target = 0.127784 restraints weight = 1974.456| |-----------------------------------------------------------------------------| r_work (final): 0.4303 |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.168787 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.158365 restraints weight = 471.487| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.159810 restraints weight = 397.282| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3896 r_free = 0.3896 target = 0.160693 restraints weight = 336.648| |-----------------------------------------------------------------------------| r_work (final): 0.3746 |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4469 r_free = 0.4469 target = 0.169139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.4238 r_free = 0.4238 target = 0.144898 restraints weight = 3188.404| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.4273 r_free = 0.4273 target = 0.147747 restraints weight = 2521.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.4298 r_free = 0.4298 target = 0.150097 restraints weight = 2089.770| |-----------------------------------------------------------------------------| r_work (final): 0.4445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5962 moved from start: 0.9236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 117720 Z= 0.147 Angle : 0.610 7.282 159960 Z= 0.317 Chirality : 0.044 0.217 17160 Planarity : 0.004 0.032 20700 Dihedral : 5.153 24.443 15960 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 19.50 Ramachandran Plot: Outliers : 0.42 % Allowed : 3.77 % Favored : 95.82 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 18.18 % 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: -0.66 (0.07), residues: 14340 helix: -4.96 (0.06), residues: 360 sheet: -0.25 (0.06), residues: 7380 loop : -0.20 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPCC 102 HIS 0.008 0.003 HIS 5 35 PHE 0.013 0.002 PHEA3 105 TYR 0.026 0.002 TYRAL 33 ARG 0.003 0.001 ARGAG 66 =============================================================================== Job complete usr+sys time: 13404.55 seconds wall clock time: 243 minutes 32.83 seconds (14612.83 seconds total)