Starting phenix.real_space_refine on Thu Feb 22 01:57:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kh1_22873/02_2024/7kh1_22873.pdb" } resolution = 3.2 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= 0.019 sd= 0.584 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 216 5.16 5 C 60840 2.51 5 N 16338 2.21 5 O 19950 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 GLU 83": "OE1" <-> "OE2" Residue "A1 GLU 109": "OE1" <-> "OE2" Residue "A1 GLU 135": "OE1" <-> "OE2" Residue "A1 ARG 137": "NH1" <-> "NH2" Residue "A1 GLU 141": "OE1" <-> "OE2" Residue "B1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 GLU 83": "OE1" <-> "OE2" Residue "B1 GLU 109": "OE1" <-> "OE2" Residue "B1 GLU 135": "OE1" <-> "OE2" Residue "B1 ARG 137": "NH1" <-> "NH2" Residue "B1 GLU 141": "OE1" <-> "OE2" Residue "C1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 GLU 83": "OE1" <-> "OE2" Residue "C1 GLU 109": "OE1" <-> "OE2" Residue "C1 GLU 135": "OE1" <-> "OE2" Residue "C1 ARG 137": "NH1" <-> "NH2" Residue "C1 GLU 141": "OE1" <-> "OE2" Residue "D1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 GLU 83": "OE1" <-> "OE2" Residue "D1 GLU 109": "OE1" <-> "OE2" Residue "D1 GLU 135": "OE1" <-> "OE2" Residue "D1 ARG 137": "NH1" <-> "NH2" Residue "D1 GLU 141": "OE1" <-> "OE2" Residue "E1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E1 GLU 83": "OE1" <-> "OE2" Residue "E1 GLU 109": "OE1" <-> "OE2" Residue "E1 GLU 135": "OE1" <-> "OE2" Residue "E1 ARG 137": "NH1" <-> "NH2" Residue "E1 GLU 141": "OE1" <-> "OE2" Residue "F1 TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F1 GLU 83": "OE1" <-> "OE2" Residue "F1 GLU 109": "OE1" <-> "OE2" Residue "F1 GLU 135": "OE1" <-> "OE2" Residue "F1 ARG 137": "NH1" <-> "NH2" Residue "F1 GLU 141": "OE1" <-> "OE2" Residue "A2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ASP 65": "OD1" <-> "OD2" Residue "A2 ARG 68": "NH1" <-> "NH2" Residue "A2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ARG 122": "NH1" <-> "NH2" Residue "A2 GLU 142": "OE1" <-> "OE2" Residue "A2 ASP 179": "OD1" <-> "OD2" Residue "A2 GLU 180": "OE1" <-> "OE2" Residue "B2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 65": "OD1" <-> "OD2" Residue "B2 ARG 68": "NH1" <-> "NH2" Residue "B2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ARG 122": "NH1" <-> "NH2" Residue "B2 GLU 142": "OE1" <-> "OE2" Residue "B2 ASP 179": "OD1" <-> "OD2" Residue "B2 GLU 180": "OE1" <-> "OE2" Residue "C2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 ASP 65": "OD1" <-> "OD2" Residue "C2 ARG 68": "NH1" <-> "NH2" Residue "C2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 ARG 122": "NH1" <-> "NH2" Residue "C2 GLU 142": "OE1" <-> "OE2" Residue "C2 ASP 179": "OD1" <-> "OD2" Residue "C2 GLU 180": "OE1" <-> "OE2" Residue "D2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 ASP 65": "OD1" <-> "OD2" Residue "D2 ARG 68": "NH1" <-> "NH2" Residue "D2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 ARG 122": "NH1" <-> "NH2" Residue "D2 GLU 142": "OE1" <-> "OE2" Residue "D2 ASP 179": "OD1" <-> "OD2" Residue "D2 GLU 180": "OE1" <-> "OE2" Residue "E2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 ASP 65": "OD1" <-> "OD2" Residue "E2 ARG 68": "NH1" <-> "NH2" Residue "E2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E2 ARG 122": "NH1" <-> "NH2" Residue "E2 GLU 142": "OE1" <-> "OE2" Residue "E2 ASP 179": "OD1" <-> "OD2" Residue "E2 GLU 180": "OE1" <-> "OE2" Residue "F2 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 ASP 65": "OD1" <-> "OD2" Residue "F2 ARG 68": "NH1" <-> "NH2" Residue "F2 PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F2 ARG 122": "NH1" <-> "NH2" Residue "F2 GLU 142": "OE1" <-> "OE2" Residue "F2 ASP 179": "OD1" <-> "OD2" Residue "F2 GLU 180": "OE1" <-> "OE2" Residue "A3 GLU 9": "OE1" <-> "OE2" Residue "A3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 59": "OE1" <-> "OE2" Residue "A3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 146": "OE1" <-> "OE2" Residue "A3 GLU 155": "OE1" <-> "OE2" Residue "A3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 240": "OE1" <-> "OE2" Residue "B3 GLU 9": "OE1" <-> "OE2" Residue "B3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 59": "OE1" <-> "OE2" Residue "B3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 146": "OE1" <-> "OE2" Residue "B3 GLU 155": "OE1" <-> "OE2" Residue "B3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 240": "OE1" <-> "OE2" Residue "C3 GLU 9": "OE1" <-> "OE2" Residue "C3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 59": "OE1" <-> "OE2" Residue "C3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 146": "OE1" <-> "OE2" Residue "C3 GLU 155": "OE1" <-> "OE2" Residue "C3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 GLU 240": "OE1" <-> "OE2" Residue "D3 GLU 9": "OE1" <-> "OE2" Residue "D3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 GLU 59": "OE1" <-> "OE2" Residue "D3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 GLU 146": "OE1" <-> "OE2" Residue "D3 GLU 155": "OE1" <-> "OE2" Residue "D3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 GLU 240": "OE1" <-> "OE2" Residue "E3 GLU 9": "OE1" <-> "OE2" Residue "E3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E3 GLU 59": "OE1" <-> "OE2" Residue "E3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E3 GLU 146": "OE1" <-> "OE2" Residue "E3 GLU 155": "OE1" <-> "OE2" Residue "E3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E3 GLU 240": "OE1" <-> "OE2" Residue "F3 GLU 9": "OE1" <-> "OE2" Residue "F3 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F3 GLU 59": "OE1" <-> "OE2" Residue "F3 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F3 GLU 146": "OE1" <-> "OE2" Residue "F3 GLU 155": "OE1" <-> "OE2" Residue "F3 PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F3 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F3 GLU 240": "OE1" <-> "OE2" Residue "A4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 ARG 90": "NH1" <-> "NH2" Residue "A4 GLU 107": "OE1" <-> "OE2" Residue "B4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 ARG 90": "NH1" <-> "NH2" Residue "B4 GLU 107": "OE1" <-> "OE2" Residue "C4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 ARG 90": "NH1" <-> "NH2" Residue "C4 GLU 107": "OE1" <-> "OE2" Residue "D4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D4 ARG 90": "NH1" <-> "NH2" Residue "D4 GLU 107": "OE1" <-> "OE2" Residue "E4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E4 ARG 90": "NH1" <-> "NH2" Residue "E4 GLU 107": "OE1" <-> "OE2" Residue "F4 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F4 ARG 90": "NH1" <-> "NH2" Residue "F4 GLU 107": "OE1" <-> "OE2" Residue "A5 GLU 7": "OE1" <-> "OE2" Residue "A5 GLU 17": "OE1" <-> "OE2" Residue "A5 GLU 28": "OE1" <-> "OE2" Residue "A5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 GLU 179": "OE1" <-> "OE2" Residue "A5 ASP 237": "OD1" <-> "OD2" Residue "A5 ASP 328": "OD1" <-> "OD2" Residue "A5 ASP 379": "OD1" <-> "OD2" Residue "B5 GLU 28": "OE1" <-> "OE2" Residue "B5 ARG 93": "NH1" <-> "NH2" Residue "B5 ASP 172": "OD1" <-> "OD2" Residue "B5 ASP 221": "OD1" <-> "OD2" Residue "B5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 GLU 17": "OE1" <-> "OE2" Residue "C5 GLU 28": "OE1" <-> "OE2" Residue "C5 ASP 37": "OD1" <-> "OD2" Residue "C5 TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 GLU 180": "OE1" <-> "OE2" Residue "C5 ASP 237": "OD1" <-> "OD2" Residue "C5 ASP 328": "OD1" <-> "OD2" Residue "D5 GLU 28": "OE1" <-> "OE2" Residue "D5 PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D5 GLU 57": "OE1" <-> "OE2" Residue "D5 ARG 93": "NH1" <-> "NH2" Residue "D5 ASP 172": "OD1" <-> "OD2" Residue "D5 GLU 180": "OE1" <-> "OE2" Residue "D5 ASP 221": "OD1" <-> "OD2" Residue "D5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D5 ASP 348": "OD1" <-> "OD2" Residue "D5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E5 GLU 7": "OE1" <-> "OE2" Residue "E5 GLU 17": "OE1" <-> "OE2" Residue "E5 GLU 28": "OE1" <-> "OE2" Residue "E5 ASP 42": "OD1" <-> "OD2" Residue "E5 TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E5 GLU 179": "OE1" <-> "OE2" Residue "E5 GLU 180": "OE1" <-> "OE2" Residue "E5 ASP 328": "OD1" <-> "OD2" Residue "F5 PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F5 GLU 39": "OE1" <-> "OE2" Residue "F5 GLU 57": "OE1" <-> "OE2" Residue "F5 ASP 75": "OD1" <-> "OD2" Residue "F5 ARG 93": "NH1" <-> "NH2" Residue "F5 ASP 172": "OD1" <-> "OD2" Residue "F5 GLU 179": "OE1" <-> "OE2" Residue "F5 GLU 180": "OE1" <-> "OE2" Residue "F5 ASP 221": "OD1" <-> "OD2" Residue "F5 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F5 GLU 342": "OE1" <-> "OE2" Residue "F5 TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G5 GLU 7": "OE1" <-> "OE2" Residue "G5 GLU 17": "OE1" <-> "OE2" Residue "G5 GLU 28": "OE1" <-> "OE2" Residue "G5 ASP 37": "OD1" <-> "OD2" Residue "G5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G5 ASP 237": "OD1" <-> "OD2" Residue "G5 ASP 328": "OD1" <-> "OD2" Residue "G5 ASP 379": "OD1" <-> "OD2" Residue "H5 GLU 17": "OE1" <-> "OE2" Residue "H5 GLU 28": "OE1" <-> "OE2" Residue "H5 ARG 93": "NH1" <-> "NH2" Residue "H5 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H5 ASP 172": "OD1" <-> "OD2" Residue "H5 ASP 221": "OD1" <-> "OD2" Residue "H5 ASP 311": "OD1" <-> "OD2" Residue "H5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H5 ASP 348": "OD1" <-> "OD2" Residue "H5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I5 GLU 17": "OE1" <-> "OE2" Residue "I5 GLU 28": "OE1" <-> "OE2" Residue "I5 ASP 37": "OD1" <-> "OD2" Residue "I5 TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I5 ASP 237": "OD1" <-> "OD2" Residue "I5 ASP 328": "OD1" <-> "OD2" Residue "J5 PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J5 GLU 28": "OE1" <-> "OE2" Residue "J5 PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J5 ARG 93": "NH1" <-> "NH2" Residue "J5 ASP 172": "OD1" <-> "OD2" Residue "J5 GLU 180": "OE1" <-> "OE2" Residue "J5 ASP 221": "OD1" <-> "OD2" Residue "J5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J5 ASP 348": "OD1" <-> "OD2" Residue "J5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K5 GLU 7": "OE1" <-> "OE2" Residue "K5 GLU 17": "OE1" <-> "OE2" Residue "K5 GLU 28": "OE1" <-> "OE2" Residue "K5 ASP 42": "OD1" <-> "OD2" Residue "K5 TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K5 PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K5 ASP 172": "OD1" <-> "OD2" Residue "K5 GLU 180": "OE1" <-> "OE2" Residue "K5 ASP 328": "OD1" <-> "OD2" Residue "L5 PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L5 GLU 39": "OE1" <-> "OE2" Residue "L5 ARG 93": "NH1" <-> "NH2" Residue "L5 ASP 172": "OD1" <-> "OD2" Residue "L5 GLU 179": "OE1" <-> "OE2" Residue "L5 GLU 180": "OE1" <-> "OE2" Residue "L5 ASP 221": "OD1" <-> "OD2" Residue "L5 PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L5 TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L5 GLU 342": "OE1" <-> "OE2" Residue "L5 TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L5 PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 ASP 71": "OD1" <-> "OD2" Residue "A6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 GLU 330": "OE1" <-> "OE2" Residue "A6 GLU 342": "OE1" <-> "OE2" Residue "A6 GLU 419": "OE1" <-> "OE2" Residue "A6 GLU 467": "OE1" <-> "OE2" Residue "B6 ASP 71": "OD1" <-> "OD2" Residue "B6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 GLU 330": "OE1" <-> "OE2" Residue "B6 GLU 342": "OE1" <-> "OE2" Residue "B6 GLU 419": "OE1" <-> "OE2" Residue "B6 GLU 467": "OE1" <-> "OE2" Residue "C6 ASP 71": "OD1" <-> "OD2" Residue "C6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 GLU 330": "OE1" <-> "OE2" Residue "C6 GLU 342": "OE1" <-> "OE2" Residue "C6 GLU 419": "OE1" <-> "OE2" Residue "C6 GLU 467": "OE1" <-> "OE2" Residue "D6 ASP 71": "OD1" <-> "OD2" Residue "D6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D6 GLU 330": "OE1" <-> "OE2" Residue "D6 GLU 342": "OE1" <-> "OE2" Residue "D6 GLU 419": "OE1" <-> "OE2" Residue "D6 GLU 467": "OE1" <-> "OE2" Residue "E6 ASP 71": "OD1" <-> "OD2" Residue "E6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E6 GLU 330": "OE1" <-> "OE2" Residue "E6 GLU 342": "OE1" <-> "OE2" Residue "E6 TYR 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E6 GLU 419": "OE1" <-> "OE2" Residue "E6 GLU 467": "OE1" <-> "OE2" Residue "F6 ASP 71": "OD1" <-> "OD2" Residue "F6 TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F6 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F6 GLU 330": "OE1" <-> "OE2" Residue "F6 GLU 342": "OE1" <-> "OE2" Residue "F6 GLU 419": "OE1" <-> "OE2" Residue "F6 GLU 467": "OE1" <-> "OE2" Residue "A7 ASP 42": "OD1" <-> "OD2" Residue "A7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A7 ASP 103": "OD1" <-> "OD2" Residue "A7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 ASP 42": "OD1" <-> "OD2" Residue "B7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 ASP 103": "OD1" <-> "OD2" Residue "B7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 ASP 42": "OD1" <-> "OD2" Residue "C7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 ASP 103": "OD1" <-> "OD2" Residue "C7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D7 ASP 42": "OD1" <-> "OD2" Residue "D7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D7 ASP 103": "OD1" <-> "OD2" Residue "D7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E7 ASP 42": "OD1" <-> "OD2" Residue "E7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E7 ASP 103": "OD1" <-> "OD2" Residue "E7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F7 ASP 42": "OD1" <-> "OD2" Residue "F7 TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F7 ASP 103": "OD1" <-> "OD2" Residue "F7 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 97344 Number of models: 1 Model: "" Number of chains: 48 Chain: "A1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "B1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "C1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "D1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "E1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "F1" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1091 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "A2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "B2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "C2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "D2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "E2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "F2" Number of atoms: 1416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1416 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 6, 'TRANS': 166} Chain breaks: 1 Chain: "A3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "B3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "C3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "D3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "E3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "F3" Number of atoms: 1944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1944 Classifications: {'peptide': 250} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 10, 'TRANS': 239} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "A4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "B4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "C4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "D4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "E4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "F4" Number of atoms: 965 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 965 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 6, 'TRANS': 111} Chain: "A5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "B5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "C5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "D5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "E5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "F5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "G5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "H5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "I5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "J5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "K5" Number of atoms: 3101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3101 Classifications: {'peptide': 404} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 389} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "L5" Number of atoms: 3103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 404, 3103 Classifications: {'peptide': 404} Link IDs: {'PTRANS': 14, 'TRANS': 389} Chain: "A6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "B6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "C6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "D6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "E6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "F6" Number of atoms: 3721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 497, 3721 Classifications: {'peptide': 497} Link IDs: {'PTRANS': 11, 'TRANS': 485} Chain: "A7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "B7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "C7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "D7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "E7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "F7" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 883 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 1, 'TRANS': 108} Time building chain proxies: 39.85, per 1000 atoms: 0.41 Number of scatterers: 97344 At special positions: 0 Unit cell: (213.03, 214.65, 166.05, 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 216 16.00 O 19950 8.00 N 16338 7.00 C 60840 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 30.36 Conformation dependent library (CDL) restraints added in 13.2 seconds 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23436 Finding SS restraints... Secondary structure from input PDB file: 348 helices and 182 sheets defined 30.3% alpha, 18.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.50 Creating SS restraints... Processing helix chain 'A1' and resid 69 through 80 Processing helix chain 'B1' and resid 69 through 80 Processing helix chain 'C1' and resid 69 through 80 Processing helix chain 'D1' and resid 69 through 80 Processing helix chain 'E1' and resid 69 through 80 Processing helix chain 'F1' and resid 69 through 80 Processing helix chain 'A2' and resid 2 through 10 removed outlier: 3.579A pdb=" N LEUA2 10 " --> pdb=" O ASNA2 6 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 48 removed outlier: 3.867A pdb=" N TYRA2 36 " --> pdb=" O THRA2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYA2 44 " --> pdb=" O ILEA2 40 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASNA2 45 " --> pdb=" O ALAA2 41 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASPA2 48 " --> pdb=" O GLYA2 44 " (cutoff:3.500A) Processing helix chain 'A2' and resid 54 through 64 Processing helix chain 'A2' and resid 117 through 133 removed outlier: 3.690A pdb=" N ILEA2 133 " --> pdb=" O ALAA2 129 " (cutoff:3.500A) Processing helix chain 'A2' and resid 145 through 154 removed outlier: 3.857A pdb=" N VALA2 149 " --> pdb=" O SERA2 145 " (cutoff:3.500A) Processing helix chain 'A2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUA2 181 " --> pdb=" O ASPA2 177 " (cutoff:3.500A) Processing helix chain 'B2' and resid 2 through 10 removed outlier: 3.578A pdb=" N LEUB2 10 " --> pdb=" O ASNB2 6 " (cutoff:3.500A) Processing helix chain 'B2' and resid 19 through 48 removed outlier: 3.867A pdb=" N TYRB2 36 " --> pdb=" O THRB2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYB2 44 " --> pdb=" O ILEB2 40 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASNB2 45 " --> pdb=" O ALAB2 41 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASPB2 48 " --> pdb=" O GLYB2 44 " (cutoff:3.500A) Processing helix chain 'B2' and resid 54 through 64 Processing helix chain 'B2' and resid 117 through 133 removed outlier: 3.689A pdb=" N ILEB2 133 " --> pdb=" O ALAB2 129 " (cutoff:3.500A) Processing helix chain 'B2' and resid 145 through 154 removed outlier: 3.857A pdb=" N VALB2 149 " --> pdb=" O SERB2 145 " (cutoff:3.500A) Processing helix chain 'B2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUB2 181 " --> pdb=" O ASPB2 177 " (cutoff:3.500A) Processing helix chain 'C2' and resid 2 through 10 removed outlier: 3.578A pdb=" N LEUC2 10 " --> pdb=" O ASNC2 6 " (cutoff:3.500A) Processing helix chain 'C2' and resid 19 through 48 removed outlier: 3.867A pdb=" N TYRC2 36 " --> pdb=" O THRC2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYC2 44 " --> pdb=" O ILEC2 40 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASNC2 45 " --> pdb=" O ALAC2 41 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASPC2 48 " --> pdb=" O GLYC2 44 " (cutoff:3.500A) Processing helix chain 'C2' and resid 54 through 64 Processing helix chain 'C2' and resid 117 through 133 removed outlier: 3.689A pdb=" N ILEC2 133 " --> pdb=" O ALAC2 129 " (cutoff:3.500A) Processing helix chain 'C2' and resid 145 through 154 removed outlier: 3.857A pdb=" N VALC2 149 " --> pdb=" O SERC2 145 " (cutoff:3.500A) Processing helix chain 'C2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUC2 181 " --> pdb=" O ASPC2 177 " (cutoff:3.500A) Processing helix chain 'D2' and resid 2 through 10 removed outlier: 3.578A pdb=" N LEUD2 10 " --> pdb=" O ASND2 6 " (cutoff:3.500A) Processing helix chain 'D2' and resid 19 through 48 removed outlier: 3.868A pdb=" N TYRD2 36 " --> pdb=" O THRD2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYD2 44 " --> pdb=" O ILED2 40 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASND2 45 " --> pdb=" O ALAD2 41 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASPD2 48 " --> pdb=" O GLYD2 44 " (cutoff:3.500A) Processing helix chain 'D2' and resid 54 through 64 Processing helix chain 'D2' and resid 117 through 133 removed outlier: 3.690A pdb=" N ILED2 133 " --> pdb=" O ALAD2 129 " (cutoff:3.500A) Processing helix chain 'D2' and resid 145 through 154 removed outlier: 3.856A pdb=" N VALD2 149 " --> pdb=" O SERD2 145 " (cutoff:3.500A) Processing helix chain 'D2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUD2 181 " --> pdb=" O ASPD2 177 " (cutoff:3.500A) Processing helix chain 'E2' and resid 2 through 10 removed outlier: 3.578A pdb=" N LEUE2 10 " --> pdb=" O ASNE2 6 " (cutoff:3.500A) Processing helix chain 'E2' and resid 19 through 48 removed outlier: 3.866A pdb=" N TYRE2 36 " --> pdb=" O THRE2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYE2 44 " --> pdb=" O ILEE2 40 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASNE2 45 " --> pdb=" O ALAE2 41 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASPE2 48 " --> pdb=" O GLYE2 44 " (cutoff:3.500A) Processing helix chain 'E2' and resid 54 through 64 Processing helix chain 'E2' and resid 117 through 133 removed outlier: 3.690A pdb=" N ILEE2 133 " --> pdb=" O ALAE2 129 " (cutoff:3.500A) Processing helix chain 'E2' and resid 145 through 154 removed outlier: 3.857A pdb=" N VALE2 149 " --> pdb=" O SERE2 145 " (cutoff:3.500A) Processing helix chain 'E2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUE2 181 " --> pdb=" O ASPE2 177 " (cutoff:3.500A) Processing helix chain 'F2' and resid 2 through 10 removed outlier: 3.579A pdb=" N LEUF2 10 " --> pdb=" O ASNF2 6 " (cutoff:3.500A) Processing helix chain 'F2' and resid 19 through 48 removed outlier: 3.867A pdb=" N TYRF2 36 " --> pdb=" O THRF2 32 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLYF2 44 " --> pdb=" O ILEF2 40 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASNF2 45 " --> pdb=" O ALAF2 41 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASPF2 48 " --> pdb=" O GLYF2 44 " (cutoff:3.500A) Processing helix chain 'F2' and resid 54 through 64 Processing helix chain 'F2' and resid 117 through 133 removed outlier: 3.690A pdb=" N ILEF2 133 " --> pdb=" O ALAF2 129 " (cutoff:3.500A) Processing helix chain 'F2' and resid 145 through 154 removed outlier: 3.856A pdb=" N VALF2 149 " --> pdb=" O SERF2 145 " (cutoff:3.500A) Processing helix chain 'F2' and resid 177 through 186 removed outlier: 3.656A pdb=" N LEUF2 181 " --> pdb=" O ASPF2 177 " (cutoff:3.500A) Processing helix chain 'A3' and resid 4 through 11 removed outlier: 3.520A pdb=" N VALA3 8 " --> pdb=" O VALA3 4 " (cutoff:3.500A) Processing helix chain 'A3' and resid 104 through 128 removed outlier: 3.502A pdb=" N ILEA3 108 " --> pdb=" O GLNA3 104 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASPA3 117 " --> pdb=" O SERA3 113 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALAA3 118 " --> pdb=" O GLNA3 114 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ALAA3 121 " --> pdb=" O ASPA3 117 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ALAA3 122 " --> pdb=" O ALAA3 118 " (cutoff:3.500A) Processing helix chain 'A3' and resid 132 through 137 Processing helix chain 'A3' and resid 145 through 161 removed outlier: 3.632A pdb=" N ARGA3 161 " --> pdb=" O LEUA3 157 " (cutoff:3.500A) Processing helix chain 'A3' and resid 215 through 220 removed outlier: 4.651A pdb=" N GLYA3 220 " --> pdb=" O LYSA3 216 " (cutoff:3.500A) Processing helix chain 'A3' and resid 232 through 236 Processing helix chain 'A3' and resid 244 through 249 removed outlier: 3.526A pdb=" N VALA3 248 " --> pdb=" O LEUA3 244 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYA3 249 " --> pdb=" O SERA3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'A3' and resid 244 through 249' Processing helix chain 'B3' and resid 4 through 11 removed outlier: 3.519A pdb=" N VALB3 8 " --> pdb=" O VALB3 4 " (cutoff:3.500A) Processing helix chain 'B3' and resid 104 through 128 removed outlier: 3.503A pdb=" N ILEB3 108 " --> pdb=" O GLNB3 104 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASPB3 117 " --> pdb=" O SERB3 113 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALAB3 118 " --> pdb=" O GLNB3 114 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N ALAB3 121 " --> pdb=" O ASPB3 117 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ALAB3 122 " --> pdb=" O ALAB3 118 " (cutoff:3.500A) Processing helix chain 'B3' and resid 132 through 137 Processing helix chain 'B3' and resid 145 through 161 removed outlier: 3.631A pdb=" N ARGB3 161 " --> pdb=" O LEUB3 157 " (cutoff:3.500A) Processing helix chain 'B3' and resid 215 through 220 removed outlier: 4.650A pdb=" N GLYB3 220 " --> pdb=" O LYSB3 216 " (cutoff:3.500A) Processing helix chain 'B3' and resid 232 through 236 Processing helix chain 'B3' and resid 244 through 249 removed outlier: 3.526A pdb=" N VALB3 248 " --> pdb=" O LEUB3 244 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYB3 249 " --> pdb=" O SERB3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'B3' and resid 244 through 249' Processing helix chain 'C3' and resid 4 through 11 removed outlier: 3.521A pdb=" N VALC3 8 " --> pdb=" O VALC3 4 " (cutoff:3.500A) Processing helix chain 'C3' and resid 104 through 128 removed outlier: 3.502A pdb=" N ILEC3 108 " --> pdb=" O GLNC3 104 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASPC3 117 " --> pdb=" O SERC3 113 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALAC3 118 " --> pdb=" O GLNC3 114 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ALAC3 121 " --> pdb=" O ASPC3 117 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ALAC3 122 " --> pdb=" O ALAC3 118 " (cutoff:3.500A) Processing helix chain 'C3' and resid 132 through 137 Processing helix chain 'C3' and resid 145 through 161 removed outlier: 3.632A pdb=" N ARGC3 161 " --> pdb=" O LEUC3 157 " (cutoff:3.500A) Processing helix chain 'C3' and resid 215 through 220 removed outlier: 4.650A pdb=" N GLYC3 220 " --> pdb=" O LYSC3 216 " (cutoff:3.500A) Processing helix chain 'C3' and resid 232 through 236 Processing helix chain 'C3' and resid 244 through 249 removed outlier: 3.527A pdb=" N VALC3 248 " --> pdb=" O LEUC3 244 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYC3 249 " --> pdb=" O SERC3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'C3' and resid 244 through 249' Processing helix chain 'D3' and resid 4 through 11 removed outlier: 3.520A pdb=" N VALD3 8 " --> pdb=" O VALD3 4 " (cutoff:3.500A) Processing helix chain 'D3' and resid 104 through 128 removed outlier: 3.503A pdb=" N ILED3 108 " --> pdb=" O GLND3 104 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASPD3 117 " --> pdb=" O SERD3 113 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N ALAD3 118 " --> pdb=" O GLND3 114 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ALAD3 121 " --> pdb=" O ASPD3 117 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ALAD3 122 " --> pdb=" O ALAD3 118 " (cutoff:3.500A) Processing helix chain 'D3' and resid 132 through 137 Processing helix chain 'D3' and resid 145 through 161 removed outlier: 3.631A pdb=" N ARGD3 161 " --> pdb=" O LEUD3 157 " (cutoff:3.500A) Processing helix chain 'D3' and resid 215 through 220 removed outlier: 4.650A pdb=" N GLYD3 220 " --> pdb=" O LYSD3 216 " (cutoff:3.500A) Processing helix chain 'D3' and resid 232 through 236 Processing helix chain 'D3' and resid 244 through 249 removed outlier: 3.527A pdb=" N VALD3 248 " --> pdb=" O LEUD3 244 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N GLYD3 249 " --> pdb=" O SERD3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'D3' and resid 244 through 249' Processing helix chain 'E3' and resid 4 through 11 removed outlier: 3.519A pdb=" N VALE3 8 " --> pdb=" O VALE3 4 " (cutoff:3.500A) Processing helix chain 'E3' and resid 104 through 128 removed outlier: 3.502A pdb=" N ILEE3 108 " --> pdb=" O GLNE3 104 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASPE3 117 " --> pdb=" O SERE3 113 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALAE3 118 " --> pdb=" O GLNE3 114 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N ALAE3 121 " --> pdb=" O ASPE3 117 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ALAE3 122 " --> pdb=" O ALAE3 118 " (cutoff:3.500A) Processing helix chain 'E3' and resid 132 through 137 Processing helix chain 'E3' and resid 145 through 161 removed outlier: 3.631A pdb=" N ARGE3 161 " --> pdb=" O LEUE3 157 " (cutoff:3.500A) Processing helix chain 'E3' and resid 215 through 220 removed outlier: 4.650A pdb=" N GLYE3 220 " --> pdb=" O LYSE3 216 " (cutoff:3.500A) Processing helix chain 'E3' and resid 232 through 236 Processing helix chain 'E3' and resid 244 through 249 removed outlier: 3.526A pdb=" N VALE3 248 " --> pdb=" O LEUE3 244 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYE3 249 " --> pdb=" O SERE3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'E3' and resid 244 through 249' Processing helix chain 'F3' and resid 4 through 11 removed outlier: 3.520A pdb=" N VALF3 8 " --> pdb=" O VALF3 4 " (cutoff:3.500A) Processing helix chain 'F3' and resid 104 through 128 removed outlier: 3.502A pdb=" N ILEF3 108 " --> pdb=" O GLNF3 104 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASPF3 117 " --> pdb=" O SERF3 113 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALAF3 118 " --> pdb=" O GLNF3 114 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ALAF3 121 " --> pdb=" O ASPF3 117 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ALAF3 122 " --> pdb=" O ALAF3 118 " (cutoff:3.500A) Processing helix chain 'F3' and resid 132 through 137 Processing helix chain 'F3' and resid 145 through 161 removed outlier: 3.632A pdb=" N ARGF3 161 " --> pdb=" O LEUF3 157 " (cutoff:3.500A) Processing helix chain 'F3' and resid 215 through 220 removed outlier: 4.651A pdb=" N GLYF3 220 " --> pdb=" O LYSF3 216 " (cutoff:3.500A) Processing helix chain 'F3' and resid 232 through 236 Processing helix chain 'F3' and resid 244 through 249 removed outlier: 3.527A pdb=" N VALF3 248 " --> pdb=" O LEUF3 244 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYF3 249 " --> pdb=" O SERF3 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'F3' and resid 244 through 249' Processing helix chain 'A4' and resid 90 through 94 removed outlier: 4.512A pdb=" N PHEA4 94 " --> pdb=" O ALAA4 91 " (cutoff:3.500A) Processing helix chain 'A4' and resid 105 through 114 removed outlier: 3.825A pdb=" N GLNA4 111 " --> pdb=" O GLUA4 107 " (cutoff:3.500A) Processing helix chain 'B4' and resid 90 through 94 removed outlier: 4.512A pdb=" N PHEB4 94 " --> pdb=" O ALAB4 91 " (cutoff:3.500A) Processing helix chain 'B4' and resid 105 through 114 removed outlier: 3.826A pdb=" N GLNB4 111 " --> pdb=" O GLUB4 107 " (cutoff:3.500A) Processing helix chain 'C4' and resid 90 through 94 removed outlier: 4.512A pdb=" N PHEC4 94 " --> pdb=" O ALAC4 91 " (cutoff:3.500A) Processing helix chain 'C4' and resid 105 through 114 removed outlier: 3.826A pdb=" N GLNC4 111 " --> pdb=" O GLUC4 107 " (cutoff:3.500A) Processing helix chain 'D4' and resid 90 through 94 removed outlier: 4.512A pdb=" N PHED4 94 " --> pdb=" O ALAD4 91 " (cutoff:3.500A) Processing helix chain 'D4' and resid 105 through 114 removed outlier: 3.826A pdb=" N GLND4 111 " --> pdb=" O GLUD4 107 " (cutoff:3.500A) Processing helix chain 'E4' and resid 90 through 94 removed outlier: 4.511A pdb=" N PHEE4 94 " --> pdb=" O ALAE4 91 " (cutoff:3.500A) Processing helix chain 'E4' and resid 105 through 114 removed outlier: 3.825A pdb=" N GLNE4 111 " --> pdb=" O GLUE4 107 " (cutoff:3.500A) Processing helix chain 'F4' and resid 90 through 94 removed outlier: 4.512A pdb=" N PHEF4 94 " --> pdb=" O ALAF4 91 " (cutoff:3.500A) Processing helix chain 'F4' and resid 105 through 114 removed outlier: 3.825A pdb=" N GLNF4 111 " --> pdb=" O GLUF4 107 " (cutoff:3.500A) Processing helix chain 'A5' and resid 14 through 30 Processing helix chain 'A5' and resid 40 through 66 Processing helix chain 'A5' and resid 75 through 80 removed outlier: 3.893A pdb=" N ILEA5 80 " --> pdb=" O META5 76 " (cutoff:3.500A) Processing helix chain 'A5' and resid 80 through 85 Processing helix chain 'A5' and resid 181 through 192 removed outlier: 3.973A pdb=" N SERA5 192 " --> pdb=" O ARGA5 188 " (cutoff:3.500A) Processing helix chain 'A5' and resid 199 through 208 removed outlier: 4.143A pdb=" N ILEA5 204 " --> pdb=" O THRA5 200 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYRA5 205 " --> pdb=" O ILEA5 201 " (cutoff:3.500A) Processing helix chain 'A5' and resid 235 through 240 removed outlier: 3.629A pdb=" N LEUA5 239 " --> pdb=" O PROA5 236 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ASNA5 240 " --> pdb=" O ASPA5 237 " (cutoff:3.500A) Processing helix chain 'A5' and resid 260 through 272 Processing helix chain 'A5' and resid 330 through 338 Processing helix chain 'A5' and resid 348 through 353 Processing helix chain 'A5' and resid 354 through 357 Processing helix chain 'B5' and resid 14 through 30 Processing helix chain 'B5' and resid 40 through 66 Processing helix chain 'B5' and resid 74 through 82 Processing helix chain 'B5' and resid 181 through 192 removed outlier: 3.833A pdb=" N LEUB5 187 " --> pdb=" O GLUB5 183 " (cutoff:3.500A) Processing helix chain 'B5' and resid 194 through 198 removed outlier: 3.938A pdb=" N GLNB5 198 " --> pdb=" O ASNB5 195 " (cutoff:3.500A) Processing helix chain 'B5' and resid 200 through 209 removed outlier: 4.009A pdb=" N TYRB5 205 " --> pdb=" O ILEB5 201 " (cutoff:3.500A) Processing helix chain 'B5' and resid 235 through 239 removed outlier: 3.580A pdb=" N ILEB5 238 " --> pdb=" O ASNB5 235 " (cutoff:3.500A) Processing helix chain 'B5' and resid 260 through 271 Processing helix chain 'B5' and resid 328 through 337 Processing helix chain 'B5' and resid 349 through 356 removed outlier: 3.666A pdb=" N TYRB5 353 " --> pdb=" O ALAB5 349 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N GLNB5 354 " --> pdb=" O ASPB5 350 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLNB5 355 " --> pdb=" O ALAB5 351 " (cutoff:3.500A) Processing helix chain 'C5' and resid 14 through 30 Processing helix chain 'C5' and resid 40 through 66 Processing helix chain 'C5' and resid 75 through 80 removed outlier: 3.873A pdb=" N ILEC5 80 " --> pdb=" O METC5 76 " (cutoff:3.500A) Processing helix chain 'C5' and resid 80 through 85 Processing helix chain 'C5' and resid 181 through 192 removed outlier: 3.975A pdb=" N SERC5 192 " --> pdb=" O ARGC5 188 " (cutoff:3.500A) Processing helix chain 'C5' and resid 199 through 208 removed outlier: 4.185A pdb=" N ILEC5 204 " --> pdb=" O THRC5 200 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TYRC5 205 " --> pdb=" O ILEC5 201 " (cutoff:3.500A) Processing helix chain 'C5' and resid 235 through 240 removed outlier: 3.603A pdb=" N LEUC5 239 " --> pdb=" O PROC5 236 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASNC5 240 " --> pdb=" O ASPC5 237 " (cutoff:3.500A) Processing helix chain 'C5' and resid 260 through 272 Processing helix chain 'C5' and resid 330 through 338 Processing helix chain 'C5' and resid 348 through 353 Processing helix chain 'C5' and resid 354 through 357 Processing helix chain 'D5' and resid 14 through 30 Processing helix chain 'D5' and resid 40 through 66 Processing helix chain 'D5' and resid 74 through 82 Processing helix chain 'D5' and resid 181 through 192 removed outlier: 3.828A pdb=" N LEUD5 187 " --> pdb=" O GLUD5 183 " (cutoff:3.500A) Processing helix chain 'D5' and resid 194 through 198 removed outlier: 3.927A pdb=" N GLND5 198 " --> pdb=" O ASND5 195 " (cutoff:3.500A) Processing helix chain 'D5' and resid 200 through 209 removed outlier: 4.025A pdb=" N TYRD5 205 " --> pdb=" O ILED5 201 " (cutoff:3.500A) Processing helix chain 'D5' and resid 235 through 239 removed outlier: 3.615A pdb=" N ILED5 238 " --> pdb=" O ASND5 235 " (cutoff:3.500A) Processing helix chain 'D5' and resid 260 through 271 Processing helix chain 'D5' and resid 328 through 337 Processing helix chain 'D5' and resid 348 through 356 removed outlier: 3.612A pdb=" N LEUD5 352 " --> pdb=" O ASPD5 348 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYRD5 353 " --> pdb=" O ALAD5 349 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N GLND5 354 " --> pdb=" O ASPD5 350 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLND5 355 " --> pdb=" O ALAD5 351 " (cutoff:3.500A) Processing helix chain 'E5' and resid 14 through 30 Processing helix chain 'E5' and resid 40 through 66 Processing helix chain 'E5' and resid 75 through 80 removed outlier: 3.817A pdb=" N ILEE5 80 " --> pdb=" O METE5 76 " (cutoff:3.500A) Processing helix chain 'E5' and resid 80 through 85 Processing helix chain 'E5' and resid 181 through 192 removed outlier: 3.980A pdb=" N SERE5 192 " --> pdb=" O ARGE5 188 " (cutoff:3.500A) Processing helix chain 'E5' and resid 199 through 208 removed outlier: 4.171A pdb=" N ILEE5 204 " --> pdb=" O THRE5 200 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TYRE5 205 " --> pdb=" O ILEE5 201 " (cutoff:3.500A) Processing helix chain 'E5' and resid 235 through 240 removed outlier: 3.634A pdb=" N LEUE5 239 " --> pdb=" O PROE5 236 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ASNE5 240 " --> pdb=" O ASPE5 237 " (cutoff:3.500A) Processing helix chain 'E5' and resid 260 through 272 Processing helix chain 'E5' and resid 330 through 338 Processing helix chain 'E5' and resid 348 through 353 Processing helix chain 'E5' and resid 354 through 357 Processing helix chain 'F5' and resid 14 through 30 Processing helix chain 'F5' and resid 40 through 66 Processing helix chain 'F5' and resid 74 through 82 Processing helix chain 'F5' and resid 181 through 192 removed outlier: 3.831A pdb=" N LEUF5 187 " --> pdb=" O GLUF5 183 " (cutoff:3.500A) Processing helix chain 'F5' and resid 194 through 198 removed outlier: 3.952A pdb=" N GLNF5 198 " --> pdb=" O ASNF5 195 " (cutoff:3.500A) Processing helix chain 'F5' and resid 200 through 209 removed outlier: 4.016A pdb=" N TYRF5 205 " --> pdb=" O ILEF5 201 " (cutoff:3.500A) Processing helix chain 'F5' and resid 235 through 239 removed outlier: 3.617A pdb=" N ILEF5 238 " --> pdb=" O ASNF5 235 " (cutoff:3.500A) Processing helix chain 'F5' and resid 260 through 271 Processing helix chain 'F5' and resid 328 through 337 Processing helix chain 'F5' and resid 348 through 356 removed outlier: 3.697A pdb=" N LEUF5 352 " --> pdb=" O ASPF5 348 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TYRF5 353 " --> pdb=" O ALAF5 349 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N GLNF5 354 " --> pdb=" O ASPF5 350 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLNF5 355 " --> pdb=" O ALAF5 351 " (cutoff:3.500A) Processing helix chain 'G5' and resid 14 through 30 Processing helix chain 'G5' and resid 40 through 66 Processing helix chain 'G5' and resid 75 through 80 removed outlier: 3.884A pdb=" N ILEG5 80 " --> pdb=" O METG5 76 " (cutoff:3.500A) Processing helix chain 'G5' and resid 80 through 85 Processing helix chain 'G5' and resid 181 through 192 removed outlier: 3.975A pdb=" N SERG5 192 " --> pdb=" O ARGG5 188 " (cutoff:3.500A) Processing helix chain 'G5' and resid 199 through 208 removed outlier: 4.147A pdb=" N ILEG5 204 " --> pdb=" O THRG5 200 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYRG5 205 " --> pdb=" O ILEG5 201 " (cutoff:3.500A) Processing helix chain 'G5' and resid 235 through 240 removed outlier: 3.629A pdb=" N LEUG5 239 " --> pdb=" O PROG5 236 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASNG5 240 " --> pdb=" O ASPG5 237 " (cutoff:3.500A) Processing helix chain 'G5' and resid 260 through 272 Processing helix chain 'G5' and resid 330 through 338 Processing helix chain 'G5' and resid 348 through 353 Processing helix chain 'G5' and resid 354 through 357 Processing helix chain 'H5' and resid 14 through 30 Processing helix chain 'H5' and resid 40 through 66 Processing helix chain 'H5' and resid 74 through 82 Processing helix chain 'H5' and resid 181 through 192 removed outlier: 3.819A pdb=" N LEUH5 187 " --> pdb=" O GLUH5 183 " (cutoff:3.500A) Processing helix chain 'H5' and resid 194 through 198 removed outlier: 3.932A pdb=" N GLNH5 198 " --> pdb=" O ASNH5 195 " (cutoff:3.500A) Processing helix chain 'H5' and resid 200 through 209 removed outlier: 4.005A pdb=" N TYRH5 205 " --> pdb=" O ILEH5 201 " (cutoff:3.500A) Processing helix chain 'H5' and resid 235 through 239 removed outlier: 3.580A pdb=" N ILEH5 238 " --> pdb=" O ASNH5 235 " (cutoff:3.500A) Processing helix chain 'H5' and resid 260 through 271 Processing helix chain 'H5' and resid 328 through 337 Processing helix chain 'H5' and resid 349 through 356 removed outlier: 3.648A pdb=" N TYRH5 353 " --> pdb=" O ALAH5 349 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N GLNH5 354 " --> pdb=" O ASPH5 350 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLNH5 355 " --> pdb=" O ALAH5 351 " (cutoff:3.500A) Processing helix chain 'I5' and resid 14 through 30 Processing helix chain 'I5' and resid 40 through 66 Processing helix chain 'I5' and resid 75 through 80 removed outlier: 3.869A pdb=" N ILEI5 80 " --> pdb=" O METI5 76 " (cutoff:3.500A) Processing helix chain 'I5' and resid 80 through 85 Processing helix chain 'I5' and resid 181 through 192 removed outlier: 3.979A pdb=" N SERI5 192 " --> pdb=" O ARGI5 188 " (cutoff:3.500A) Processing helix chain 'I5' and resid 199 through 208 removed outlier: 4.184A pdb=" N ILEI5 204 " --> pdb=" O THRI5 200 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N TYRI5 205 " --> pdb=" O ILEI5 201 " (cutoff:3.500A) Processing helix chain 'I5' and resid 235 through 240 removed outlier: 3.605A pdb=" N LEUI5 239 " --> pdb=" O PROI5 236 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ASNI5 240 " --> pdb=" O ASPI5 237 " (cutoff:3.500A) Processing helix chain 'I5' and resid 260 through 272 Processing helix chain 'I5' and resid 330 through 338 Processing helix chain 'I5' and resid 348 through 353 Processing helix chain 'I5' and resid 354 through 357 Processing helix chain 'J5' and resid 14 through 30 Processing helix chain 'J5' and resid 40 through 66 Processing helix chain 'J5' and resid 74 through 82 Processing helix chain 'J5' and resid 181 through 192 removed outlier: 3.831A pdb=" N LEUJ5 187 " --> pdb=" O GLUJ5 183 " (cutoff:3.500A) Processing helix chain 'J5' and resid 194 through 198 removed outlier: 3.933A pdb=" N GLNJ5 198 " --> pdb=" O ASNJ5 195 " (cutoff:3.500A) Processing helix chain 'J5' and resid 200 through 209 removed outlier: 4.023A pdb=" N TYRJ5 205 " --> pdb=" O ILEJ5 201 " (cutoff:3.500A) Processing helix chain 'J5' and resid 235 through 239 removed outlier: 3.602A pdb=" N ILEJ5 238 " --> pdb=" O ASNJ5 235 " (cutoff:3.500A) Processing helix chain 'J5' and resid 260 through 271 Processing helix chain 'J5' and resid 328 through 338 removed outlier: 3.857A pdb=" N LEUJ5 338 " --> pdb=" O ASNJ5 334 " (cutoff:3.500A) Processing helix chain 'J5' and resid 348 through 356 removed outlier: 3.643A pdb=" N LEUJ5 352 " --> pdb=" O ASPJ5 348 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYRJ5 353 " --> pdb=" O ALAJ5 349 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLNJ5 354 " --> pdb=" O ASPJ5 350 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLNJ5 355 " --> pdb=" O ALAJ5 351 " (cutoff:3.500A) Processing helix chain 'K5' and resid 14 through 30 Processing helix chain 'K5' and resid 40 through 66 Processing helix chain 'K5' and resid 75 through 80 removed outlier: 3.812A pdb=" N ILEK5 80 " --> pdb=" O METK5 76 " (cutoff:3.500A) Processing helix chain 'K5' and resid 80 through 85 Processing helix chain 'K5' and resid 181 through 192 removed outlier: 3.979A pdb=" N SERK5 192 " --> pdb=" O ARGK5 188 " (cutoff:3.500A) Processing helix chain 'K5' and resid 199 through 208 removed outlier: 4.171A pdb=" N ILEK5 204 " --> pdb=" O THRK5 200 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N TYRK5 205 " --> pdb=" O ILEK5 201 " (cutoff:3.500A) Processing helix chain 'K5' and resid 235 through 240 removed outlier: 3.631A pdb=" N LEUK5 239 " --> pdb=" O PROK5 236 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ASNK5 240 " --> pdb=" O ASPK5 237 " (cutoff:3.500A) Processing helix chain 'K5' and resid 260 through 272 Processing helix chain 'K5' and resid 330 through 338 Processing helix chain 'K5' and resid 348 through 353 Processing helix chain 'K5' and resid 354 through 357 Processing helix chain 'L5' and resid 14 through 30 Processing helix chain 'L5' and resid 40 through 66 Processing helix chain 'L5' and resid 74 through 82 Processing helix chain 'L5' and resid 181 through 192 removed outlier: 3.828A pdb=" N LEUL5 187 " --> pdb=" O GLUL5 183 " (cutoff:3.500A) Processing helix chain 'L5' and resid 194 through 198 removed outlier: 3.949A pdb=" N GLNL5 198 " --> pdb=" O ASNL5 195 " (cutoff:3.500A) Processing helix chain 'L5' and resid 200 through 209 removed outlier: 4.020A pdb=" N TYRL5 205 " --> pdb=" O ILEL5 201 " (cutoff:3.500A) Processing helix chain 'L5' and resid 235 through 239 removed outlier: 3.568A pdb=" N ILEL5 238 " --> pdb=" O ASNL5 235 " (cutoff:3.500A) Processing helix chain 'L5' and resid 260 through 271 Processing helix chain 'L5' and resid 328 through 337 Processing helix chain 'L5' and resid 348 through 356 removed outlier: 3.690A pdb=" N LEUL5 352 " --> pdb=" O ASPL5 348 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TYRL5 353 " --> pdb=" O ALAL5 349 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLNL5 354 " --> pdb=" O ASPL5 350 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLNL5 355 " --> pdb=" O ALAL5 351 " (cutoff:3.500A) Processing helix chain 'A6' and resid 3 through 7 removed outlier: 3.658A pdb=" N GLUA6 6 " --> pdb=" O SERA6 3 " (cutoff:3.500A) Processing helix chain 'A6' and resid 48 through 57 removed outlier: 3.606A pdb=" N VALA6 52 " --> pdb=" O THRA6 48 " (cutoff:3.500A) Processing helix chain 'A6' and resid 60 through 71 Processing helix chain 'A6' and resid 75 through 79 Processing helix chain 'A6' and resid 111 through 117 Processing helix chain 'A6' and resid 146 through 158 removed outlier: 3.621A pdb=" N VALA6 150 " --> pdb=" O GLUA6 146 " (cutoff:3.500A) Processing helix chain 'A6' and resid 195 through 200 Processing helix chain 'A6' and resid 223 through 225 No H-bonds generated for 'chain 'A6' and resid 223 through 225' Processing helix chain 'A6' and resid 226 through 235 removed outlier: 3.746A pdb=" N ILEA6 230 " --> pdb=" O GLYA6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUA6 233 " --> pdb=" O ALAA6 229 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASNA6 235 " --> pdb=" O LYSA6 231 " (cutoff:3.500A) Processing helix chain 'A6' and resid 246 through 248 No H-bonds generated for 'chain 'A6' and resid 246 through 248' Processing helix chain 'A6' and resid 249 through 260 Processing helix chain 'A6' and resid 269 through 273 Processing helix chain 'A6' and resid 279 through 288 Processing helix chain 'A6' and resid 302 through 313 removed outlier: 4.164A pdb=" N ALAA6 306 " --> pdb=" O ARGA6 302 " (cutoff:3.500A) Processing helix chain 'A6' and resid 339 through 350 Processing helix chain 'A6' and resid 371 through 396 removed outlier: 3.881A pdb=" N THRA6 396 " --> pdb=" O LEUA6 392 " (cutoff:3.500A) Processing helix chain 'A6' and resid 403 through 424 Processing helix chain 'A6' and resid 440 through 452 Processing helix chain 'A6' and resid 459 through 463 Processing helix chain 'B6' and resid 3 through 7 removed outlier: 3.659A pdb=" N GLUB6 6 " --> pdb=" O SERB6 3 " (cutoff:3.500A) Processing helix chain 'B6' and resid 48 through 57 removed outlier: 3.604A pdb=" N VALB6 52 " --> pdb=" O THRB6 48 " (cutoff:3.500A) Processing helix chain 'B6' and resid 60 through 71 Processing helix chain 'B6' and resid 75 through 79 Processing helix chain 'B6' and resid 111 through 117 Processing helix chain 'B6' and resid 146 through 158 removed outlier: 3.620A pdb=" N VALB6 150 " --> pdb=" O GLUB6 146 " (cutoff:3.500A) Processing helix chain 'B6' and resid 195 through 200 Processing helix chain 'B6' and resid 223 through 225 No H-bonds generated for 'chain 'B6' and resid 223 through 225' Processing helix chain 'B6' and resid 226 through 235 removed outlier: 3.745A pdb=" N ILEB6 230 " --> pdb=" O GLYB6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUB6 233 " --> pdb=" O ALAB6 229 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASNB6 235 " --> pdb=" O LYSB6 231 " (cutoff:3.500A) Processing helix chain 'B6' and resid 246 through 248 No H-bonds generated for 'chain 'B6' and resid 246 through 248' Processing helix chain 'B6' and resid 249 through 260 Processing helix chain 'B6' and resid 269 through 273 Processing helix chain 'B6' and resid 279 through 288 Processing helix chain 'B6' and resid 302 through 313 removed outlier: 4.164A pdb=" N ALAB6 306 " --> pdb=" O ARGB6 302 " (cutoff:3.500A) Processing helix chain 'B6' and resid 339 through 350 Processing helix chain 'B6' and resid 371 through 396 removed outlier: 3.882A pdb=" N THRB6 396 " --> pdb=" O LEUB6 392 " (cutoff:3.500A) Processing helix chain 'B6' and resid 403 through 424 Processing helix chain 'B6' and resid 440 through 452 Processing helix chain 'B6' and resid 459 through 463 Processing helix chain 'C6' and resid 3 through 7 removed outlier: 3.659A pdb=" N GLUC6 6 " --> pdb=" O SERC6 3 " (cutoff:3.500A) Processing helix chain 'C6' and resid 48 through 57 removed outlier: 3.605A pdb=" N VALC6 52 " --> pdb=" O THRC6 48 " (cutoff:3.500A) Processing helix chain 'C6' and resid 60 through 71 Processing helix chain 'C6' and resid 75 through 79 Processing helix chain 'C6' and resid 111 through 117 Processing helix chain 'C6' and resid 146 through 158 removed outlier: 3.620A pdb=" N VALC6 150 " --> pdb=" O GLUC6 146 " (cutoff:3.500A) Processing helix chain 'C6' and resid 195 through 200 Processing helix chain 'C6' and resid 223 through 225 No H-bonds generated for 'chain 'C6' and resid 223 through 225' Processing helix chain 'C6' and resid 226 through 235 removed outlier: 3.746A pdb=" N ILEC6 230 " --> pdb=" O GLYC6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUC6 233 " --> pdb=" O ALAC6 229 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASNC6 235 " --> pdb=" O LYSC6 231 " (cutoff:3.500A) Processing helix chain 'C6' and resid 246 through 248 No H-bonds generated for 'chain 'C6' and resid 246 through 248' Processing helix chain 'C6' and resid 249 through 260 Processing helix chain 'C6' and resid 269 through 273 Processing helix chain 'C6' and resid 279 through 288 Processing helix chain 'C6' and resid 302 through 313 removed outlier: 4.163A pdb=" N ALAC6 306 " --> pdb=" O ARGC6 302 " (cutoff:3.500A) Processing helix chain 'C6' and resid 339 through 350 Processing helix chain 'C6' and resid 371 through 396 removed outlier: 3.882A pdb=" N THRC6 396 " --> pdb=" O LEUC6 392 " (cutoff:3.500A) Processing helix chain 'C6' and resid 403 through 424 Processing helix chain 'C6' and resid 440 through 452 Processing helix chain 'C6' and resid 459 through 463 Processing helix chain 'D6' and resid 3 through 7 removed outlier: 3.659A pdb=" N GLUD6 6 " --> pdb=" O SERD6 3 " (cutoff:3.500A) Processing helix chain 'D6' and resid 48 through 57 removed outlier: 3.606A pdb=" N VALD6 52 " --> pdb=" O THRD6 48 " (cutoff:3.500A) Processing helix chain 'D6' and resid 60 through 71 Processing helix chain 'D6' and resid 75 through 79 Processing helix chain 'D6' and resid 111 through 117 Processing helix chain 'D6' and resid 146 through 158 removed outlier: 3.621A pdb=" N VALD6 150 " --> pdb=" O GLUD6 146 " (cutoff:3.500A) Processing helix chain 'D6' and resid 195 through 200 Processing helix chain 'D6' and resid 223 through 225 No H-bonds generated for 'chain 'D6' and resid 223 through 225' Processing helix chain 'D6' and resid 226 through 235 removed outlier: 3.746A pdb=" N ILED6 230 " --> pdb=" O GLYD6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUD6 233 " --> pdb=" O ALAD6 229 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASND6 235 " --> pdb=" O LYSD6 231 " (cutoff:3.500A) Processing helix chain 'D6' and resid 246 through 248 No H-bonds generated for 'chain 'D6' and resid 246 through 248' Processing helix chain 'D6' and resid 249 through 260 Processing helix chain 'D6' and resid 269 through 273 Processing helix chain 'D6' and resid 279 through 288 Processing helix chain 'D6' and resid 302 through 313 removed outlier: 4.164A pdb=" N ALAD6 306 " --> pdb=" O ARGD6 302 " (cutoff:3.500A) Processing helix chain 'D6' and resid 339 through 350 Processing helix chain 'D6' and resid 371 through 396 removed outlier: 3.881A pdb=" N THRD6 396 " --> pdb=" O LEUD6 392 " (cutoff:3.500A) Processing helix chain 'D6' and resid 403 through 424 Processing helix chain 'D6' and resid 440 through 452 Processing helix chain 'D6' and resid 459 through 463 Processing helix chain 'E6' and resid 3 through 7 removed outlier: 3.658A pdb=" N GLUE6 6 " --> pdb=" O SERE6 3 " (cutoff:3.500A) Processing helix chain 'E6' and resid 48 through 57 removed outlier: 3.604A pdb=" N VALE6 52 " --> pdb=" O THRE6 48 " (cutoff:3.500A) Processing helix chain 'E6' and resid 60 through 71 Processing helix chain 'E6' and resid 75 through 79 Processing helix chain 'E6' and resid 111 through 117 Processing helix chain 'E6' and resid 146 through 158 removed outlier: 3.620A pdb=" N VALE6 150 " --> pdb=" O GLUE6 146 " (cutoff:3.500A) Processing helix chain 'E6' and resid 195 through 200 Processing helix chain 'E6' and resid 223 through 225 No H-bonds generated for 'chain 'E6' and resid 223 through 225' Processing helix chain 'E6' and resid 226 through 235 removed outlier: 3.745A pdb=" N ILEE6 230 " --> pdb=" O GLYE6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUE6 233 " --> pdb=" O ALAE6 229 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASNE6 235 " --> pdb=" O LYSE6 231 " (cutoff:3.500A) Processing helix chain 'E6' and resid 246 through 248 No H-bonds generated for 'chain 'E6' and resid 246 through 248' Processing helix chain 'E6' and resid 249 through 260 Processing helix chain 'E6' and resid 269 through 273 Processing helix chain 'E6' and resid 279 through 288 Processing helix chain 'E6' and resid 302 through 313 removed outlier: 4.164A pdb=" N ALAE6 306 " --> pdb=" O ARGE6 302 " (cutoff:3.500A) Processing helix chain 'E6' and resid 339 through 350 Processing helix chain 'E6' and resid 371 through 396 removed outlier: 3.881A pdb=" N THRE6 396 " --> pdb=" O LEUE6 392 " (cutoff:3.500A) Processing helix chain 'E6' and resid 403 through 424 Processing helix chain 'E6' and resid 440 through 452 Processing helix chain 'E6' and resid 459 through 463 Processing helix chain 'F6' and resid 3 through 7 removed outlier: 3.659A pdb=" N GLUF6 6 " --> pdb=" O SERF6 3 " (cutoff:3.500A) Processing helix chain 'F6' and resid 48 through 57 removed outlier: 3.605A pdb=" N VALF6 52 " --> pdb=" O THRF6 48 " (cutoff:3.500A) Processing helix chain 'F6' and resid 60 through 71 Processing helix chain 'F6' and resid 75 through 79 Processing helix chain 'F6' and resid 111 through 117 Processing helix chain 'F6' and resid 146 through 158 removed outlier: 3.620A pdb=" N VALF6 150 " --> pdb=" O GLUF6 146 " (cutoff:3.500A) Processing helix chain 'F6' and resid 195 through 200 Processing helix chain 'F6' and resid 223 through 225 No H-bonds generated for 'chain 'F6' and resid 223 through 225' Processing helix chain 'F6' and resid 226 through 235 removed outlier: 3.747A pdb=" N ILEF6 230 " --> pdb=" O GLYF6 226 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLUF6 233 " --> pdb=" O ALAF6 229 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASNF6 235 " --> pdb=" O LYSF6 231 " (cutoff:3.500A) Processing helix chain 'F6' and resid 246 through 248 No H-bonds generated for 'chain 'F6' and resid 246 through 248' Processing helix chain 'F6' and resid 249 through 260 Processing helix chain 'F6' and resid 269 through 273 Processing helix chain 'F6' and resid 279 through 288 Processing helix chain 'F6' and resid 302 through 313 removed outlier: 4.163A pdb=" N ALAF6 306 " --> pdb=" O ARGF6 302 " (cutoff:3.500A) Processing helix chain 'F6' and resid 339 through 350 Processing helix chain 'F6' and resid 371 through 396 removed outlier: 3.882A pdb=" N THRF6 396 " --> pdb=" O LEUF6 392 " (cutoff:3.500A) Processing helix chain 'F6' and resid 403 through 424 Processing helix chain 'F6' and resid 440 through 452 Processing helix chain 'F6' and resid 459 through 463 Processing helix chain 'A7' and resid 26 through 36 Processing helix chain 'A7' and resid 62 through 76 Processing helix chain 'B7' and resid 26 through 36 Processing helix chain 'B7' and resid 62 through 76 Processing helix chain 'C7' and resid 26 through 36 Processing helix chain 'C7' and resid 62 through 76 Processing helix chain 'D7' and resid 26 through 36 Processing helix chain 'D7' and resid 62 through 76 Processing helix chain 'E7' and resid 26 through 36 Processing helix chain 'E7' and resid 62 through 76 Processing helix chain 'F7' and resid 26 through 36 Processing helix chain 'F7' and resid 62 through 76 Processing sheet with id=AA1, first strand: chain 'A1' and resid 4 through 6 Processing sheet with id=AA2, first strand: chain 'A1' and resid 4 through 6 removed outlier: 7.165A pdb=" N GLYA1 89 " --> pdb=" O GLUA1 109 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLUA1 109 " --> pdb=" O GLYA1 89 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N META1 91 " --> pdb=" O THRA1 107 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N THRA1 107 " --> pdb=" O META1 91 " (cutoff:3.500A) removed outlier: 7.317A pdb=" N ARGA1 93 " --> pdb=" O THRA1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRA1 105 " --> pdb=" O ARGA1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA1 95 " --> pdb=" O LYSA1 103 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYSA1 103 " --> pdb=" O TYRA1 95 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLUA1 97 " --> pdb=" O LEUA1 101 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N LEUA1 101 " --> pdb=" O GLUA1 97 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A1' and resid 113 through 115 removed outlier: 6.671A pdb=" N VALA1 133 " --> pdb=" O THRA1 114 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEUA1 29 " --> pdb=" O ASPB1 121 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A1' and resid 38 through 42 removed outlier: 3.892A pdb=" N LEUB3 72 " --> pdb=" O ILEA1 50 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A1' and resid 119 through 121 removed outlier: 4.187A pdb=" N LEUF1 29 " --> pdb=" O ASPA1 121 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VALF1 133 " --> pdb=" O THRF1 114 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B1' and resid 4 through 6 Processing sheet with id=AA7, first strand: chain 'B1' and resid 4 through 6 removed outlier: 7.165A pdb=" N GLYB1 89 " --> pdb=" O GLUB1 109 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N GLUB1 109 " --> pdb=" O GLYB1 89 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N METB1 91 " --> pdb=" O THRB1 107 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N THRB1 107 " --> pdb=" O METB1 91 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARGB1 93 " --> pdb=" O THRB1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRB1 105 " --> pdb=" O ARGB1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRB1 95 " --> pdb=" O LYSB1 103 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N LYSB1 103 " --> pdb=" O TYRB1 95 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLUB1 97 " --> pdb=" O LEUB1 101 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N LEUB1 101 " --> pdb=" O GLUB1 97 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B1' and resid 113 through 115 removed outlier: 6.671A pdb=" N VALB1 133 " --> pdb=" O THRB1 114 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LEUB1 29 " --> pdb=" O ASPC1 121 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B1' and resid 38 through 42 removed outlier: 3.872A pdb=" N LEUC3 72 " --> pdb=" O ILEB1 50 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C1' and resid 4 through 6 Processing sheet with id=AB2, first strand: chain 'C1' and resid 4 through 6 removed outlier: 7.166A pdb=" N GLYC1 89 " --> pdb=" O GLUC1 109 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLUC1 109 " --> pdb=" O GLYC1 89 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N METC1 91 " --> pdb=" O THRC1 107 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N THRC1 107 " --> pdb=" O METC1 91 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARGC1 93 " --> pdb=" O THRC1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRC1 105 " --> pdb=" O ARGC1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRC1 95 " --> pdb=" O LYSC1 103 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYSC1 103 " --> pdb=" O TYRC1 95 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N GLUC1 97 " --> pdb=" O LEUC1 101 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N LEUC1 101 " --> pdb=" O GLUC1 97 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C1' and resid 113 through 115 removed outlier: 6.671A pdb=" N VALC1 133 " --> pdb=" O THRC1 114 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LEUC1 29 " --> pdb=" O ASPD1 121 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C1' and resid 38 through 42 removed outlier: 3.960A pdb=" N LEUD3 72 " --> pdb=" O ILEC1 50 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D1' and resid 4 through 6 Processing sheet with id=AB6, first strand: chain 'D1' and resid 4 through 6 removed outlier: 7.166A pdb=" N GLYD1 89 " --> pdb=" O GLUD1 109 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N GLUD1 109 " --> pdb=" O GLYD1 89 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N METD1 91 " --> pdb=" O THRD1 107 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N THRD1 107 " --> pdb=" O METD1 91 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARGD1 93 " --> pdb=" O THRD1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRD1 105 " --> pdb=" O ARGD1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRD1 95 " --> pdb=" O LYSD1 103 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYSD1 103 " --> pdb=" O TYRD1 95 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLUD1 97 " --> pdb=" O LEUD1 101 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N LEUD1 101 " --> pdb=" O GLUD1 97 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D1' and resid 113 through 115 removed outlier: 6.670A pdb=" N VALD1 133 " --> pdb=" O THRD1 114 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ALAD1 28 " --> pdb=" O METD1 64 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LEUD1 29 " --> pdb=" O ASPE1 121 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D1' and resid 38 through 42 removed outlier: 3.819A pdb=" N LEUE3 72 " --> pdb=" O ILED1 50 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E1' and resid 4 through 6 Processing sheet with id=AC1, first strand: chain 'E1' and resid 4 through 6 removed outlier: 7.166A pdb=" N GLYE1 89 " --> pdb=" O GLUE1 109 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLUE1 109 " --> pdb=" O GLYE1 89 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N METE1 91 " --> pdb=" O THRE1 107 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N THRE1 107 " --> pdb=" O METE1 91 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARGE1 93 " --> pdb=" O THRE1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRE1 105 " --> pdb=" O ARGE1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRE1 95 " --> pdb=" O LYSE1 103 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYSE1 103 " --> pdb=" O TYRE1 95 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLUE1 97 " --> pdb=" O LEUE1 101 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEUE1 101 " --> pdb=" O GLUE1 97 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E1' and resid 113 through 115 removed outlier: 6.670A pdb=" N VALE1 133 " --> pdb=" O THRE1 114 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ALAE1 28 " --> pdb=" O METE1 64 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEUE1 29 " --> pdb=" O ASPF1 121 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E1' and resid 38 through 42 removed outlier: 3.978A pdb=" N LEUF3 72 " --> pdb=" O ILEE1 50 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F1' and resid 4 through 6 Processing sheet with id=AC5, first strand: chain 'F1' and resid 4 through 6 removed outlier: 7.166A pdb=" N GLYF1 89 " --> pdb=" O GLUF1 109 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLUF1 109 " --> pdb=" O GLYF1 89 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N METF1 91 " --> pdb=" O THRF1 107 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N THRF1 107 " --> pdb=" O METF1 91 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ARGF1 93 " --> pdb=" O THRF1 105 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N THRF1 105 " --> pdb=" O ARGF1 93 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRF1 95 " --> pdb=" O LYSF1 103 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYSF1 103 " --> pdb=" O TYRF1 95 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLUF1 97 " --> pdb=" O LEUF1 101 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEUF1 101 " --> pdb=" O GLUF1 97 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F1' and resid 38 through 42 removed outlier: 3.932A pdb=" N LEUA3 72 " --> pdb=" O ILEF1 50 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'A2' and resid 158 through 162 Processing sheet with id=AC8, first strand: chain 'B2' and resid 158 through 162 Processing sheet with id=AC9, first strand: chain 'C2' and resid 158 through 162 Processing sheet with id=AD1, first strand: chain 'D2' and resid 158 through 162 Processing sheet with id=AD2, first strand: chain 'E2' and resid 158 through 162 Processing sheet with id=AD3, first strand: chain 'F2' and resid 158 through 162 Processing sheet with id=AD4, first strand: chain 'A3' and resid 164 through 168 removed outlier: 5.411A pdb=" N VALA3 166 " --> pdb=" O LYSA3 174 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSA3 174 " --> pdb=" O VALA3 166 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VALA3 168 " --> pdb=" O ASPA3 172 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPA3 172 " --> pdb=" O VALA3 168 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEUA3 178 " --> pdb=" O GLNA3 199 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLNA3 199 " --> pdb=" O LEUA3 178 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N VALA3 68 " --> pdb=" O ARGA3 30 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ARGA3 30 " --> pdb=" O VALA3 68 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPB3 172 " --> pdb=" O VALB3 168 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N VALB3 168 " --> pdb=" O ASPB3 172 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSB3 174 " --> pdb=" O VALB3 166 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N VALB3 166 " --> pdb=" O LYSB3 174 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B3' and resid 164 through 168 removed outlier: 5.410A pdb=" N VALB3 166 " --> pdb=" O LYSB3 174 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSB3 174 " --> pdb=" O VALB3 166 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N VALB3 168 " --> pdb=" O ASPB3 172 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPB3 172 " --> pdb=" O VALB3 168 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEUB3 178 " --> pdb=" O GLNB3 199 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLNB3 199 " --> pdb=" O LEUB3 178 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VALB3 68 " --> pdb=" O ARGB3 30 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ARGB3 30 " --> pdb=" O VALB3 68 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPC3 172 " --> pdb=" O VALC3 168 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VALC3 168 " --> pdb=" O ASPC3 172 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSC3 174 " --> pdb=" O VALC3 166 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N VALC3 166 " --> pdb=" O LYSC3 174 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C3' and resid 164 through 168 removed outlier: 5.410A pdb=" N VALC3 166 " --> pdb=" O LYSC3 174 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSC3 174 " --> pdb=" O VALC3 166 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VALC3 168 " --> pdb=" O ASPC3 172 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPC3 172 " --> pdb=" O VALC3 168 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N LEUC3 178 " --> pdb=" O GLNC3 199 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLNC3 199 " --> pdb=" O LEUC3 178 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VALC3 68 " --> pdb=" O ARGC3 30 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ARGC3 30 " --> pdb=" O VALC3 68 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPD3 172 " --> pdb=" O VALD3 168 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALD3 168 " --> pdb=" O ASPD3 172 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSD3 174 " --> pdb=" O VALD3 166 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VALD3 166 " --> pdb=" O LYSD3 174 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D3' and resid 164 through 168 removed outlier: 5.411A pdb=" N VALD3 166 " --> pdb=" O LYSD3 174 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSD3 174 " --> pdb=" O VALD3 166 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALD3 168 " --> pdb=" O ASPD3 172 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPD3 172 " --> pdb=" O VALD3 168 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEUD3 178 " --> pdb=" O GLND3 199 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLND3 199 " --> pdb=" O LEUD3 178 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VALD3 68 " --> pdb=" O ARGD3 30 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ARGD3 30 " --> pdb=" O VALD3 68 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPE3 172 " --> pdb=" O VALE3 168 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALE3 168 " --> pdb=" O ASPE3 172 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSE3 174 " --> pdb=" O VALE3 166 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N VALE3 166 " --> pdb=" O LYSE3 174 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E3' and resid 164 through 168 removed outlier: 5.410A pdb=" N VALE3 166 " --> pdb=" O LYSE3 174 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSE3 174 " --> pdb=" O VALE3 166 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALE3 168 " --> pdb=" O ASPE3 172 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPE3 172 " --> pdb=" O VALE3 168 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEUE3 178 " --> pdb=" O GLNE3 199 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLNE3 199 " --> pdb=" O LEUE3 178 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VALE3 68 " --> pdb=" O ARGE3 30 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ARGE3 30 " --> pdb=" O VALE3 68 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASPF3 172 " --> pdb=" O VALF3 168 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALF3 168 " --> pdb=" O ASPF3 172 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N LYSF3 174 " --> pdb=" O VALF3 166 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VALF3 166 " --> pdb=" O LYSF3 174 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'F3' and resid 164 through 168 removed outlier: 5.411A pdb=" N VALF3 166 " --> pdb=" O LYSF3 174 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N LYSF3 174 " --> pdb=" O VALF3 166 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N VALF3 168 " --> pdb=" O ASPF3 172 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASPF3 172 " --> pdb=" O VALF3 168 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LEUF3 178 " --> pdb=" O GLNF3 199 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N GLNF3 199 " --> pdb=" O LEUF3 178 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N VALF3 68 " --> pdb=" O ARGF3 30 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N ARGF3 30 " --> pdb=" O VALF3 68 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N ASPA3 172 " --> pdb=" O VALA3 168 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VALA3 168 " --> pdb=" O ASPA3 172 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LYSA3 174 " --> pdb=" O VALA3 166 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VALA3 166 " --> pdb=" O LYSA3 174 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A3' and resid 226 through 227 removed outlier: 7.044A pdb=" N TRPF4 37 " --> pdb=" O LYSF4 59 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LYSF4 59 " --> pdb=" O TRPF4 37 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N METF4 39 " --> pdb=" O GLYF4 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VALF4 41 " --> pdb=" O ILEF4 55 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B3' and resid 226 through 227 removed outlier: 7.043A pdb=" N TRPA4 37 " --> pdb=" O LYSA4 59 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N LYSA4 59 " --> pdb=" O TRPA4 37 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N META4 39 " --> pdb=" O GLYA4 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VALA4 41 " --> pdb=" O ILEA4 55 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C3' and resid 226 through 227 removed outlier: 7.044A pdb=" N TRPB4 37 " --> pdb=" O LYSB4 59 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N LYSB4 59 " --> pdb=" O TRPB4 37 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N METB4 39 " --> pdb=" O GLYB4 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VALB4 41 " --> pdb=" O ILEB4 55 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D3' and resid 226 through 227 removed outlier: 7.043A pdb=" N TRPC4 37 " --> pdb=" O LYSC4 59 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LYSC4 59 " --> pdb=" O TRPC4 37 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N METC4 39 " --> pdb=" O GLYC4 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VALC4 41 " --> pdb=" O ILEC4 55 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E3' and resid 226 through 227 removed outlier: 7.044A pdb=" N TRPD4 37 " --> pdb=" O LYSD4 59 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N LYSD4 59 " --> pdb=" O TRPD4 37 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N METD4 39 " --> pdb=" O GLYD4 57 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VALD4 41 " --> pdb=" O ILED4 55 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'F3' and resid 226 through 227 removed outlier: 7.044A pdb=" N TRPE4 37 " --> pdb=" O LYSE4 59 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LYSE4 59 " --> pdb=" O TRPE4 37 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N METE4 39 " --> pdb=" O GLYE4 57 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VALE4 41 " --> pdb=" O ILEE4 55 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'A4' and resid 2 through 3 removed outlier: 4.094A pdb=" N ASPA4 75 " --> pdb=" O ILEA4 104 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B4' and resid 2 through 3 removed outlier: 4.093A pdb=" N ASPB4 75 " --> pdb=" O ILEB4 104 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C4' and resid 2 through 3 removed outlier: 4.094A pdb=" N ASPC4 75 " --> pdb=" O ILEC4 104 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D4' and resid 2 through 3 removed outlier: 4.094A pdb=" N ASPD4 75 " --> pdb=" O ILED4 104 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E4' and resid 2 through 3 removed outlier: 4.093A pdb=" N ASPE4 75 " --> pdb=" O ILEE4 104 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'F4' and resid 2 through 3 removed outlier: 4.093A pdb=" N ASPF4 75 " --> pdb=" O ILEF4 104 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'A5' and resid 4 through 6 Processing sheet with id=AF5, first strand: chain 'A5' and resid 156 through 157 removed outlier: 3.735A pdb=" N SERA5 166 " --> pdb=" O ASNA5 101 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'A5' and resid 106 through 108 Processing sheet with id=AF7, first strand: chain 'A5' and resid 232 through 233 removed outlier: 4.018A pdb=" N GLYA5 232 " --> pdb=" O ASPA5 221 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASPA5 221 " --> pdb=" O GLYA5 232 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASPA5 216 " --> pdb=" O GLUA5 257 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N META5 252 " --> pdb=" O LYSA5 277 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'A5' and resid 280 through 288 Processing sheet with id=AF9, first strand: chain 'A5' and resid 313 through 315 Processing sheet with id=AG1, first strand: chain 'A5' and resid 318 through 319 removed outlier: 6.191A pdb=" N ALAA5 318 " --> pdb=" O VALA5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG1 Processing sheet with id=AG2, first strand: chain 'B5' and resid 4 through 6 Processing sheet with id=AG3, first strand: chain 'B5' and resid 93 through 100 removed outlier: 5.167A pdb=" N SERB5 94 " --> pdb=" O SERB5 141 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'B5' and resid 232 through 233 removed outlier: 4.024A pdb=" N ASPB5 216 " --> pdb=" O GLUB5 257 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLUB5 257 " --> pdb=" O ASPB5 216 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRB5 251 " --> pdb=" O ASNB5 222 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N VALB5 254 " --> pdb=" O LYSB5 277 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'B5' and resid 280 through 289 removed outlier: 3.647A pdb=" N ASPB5 286 " --> pdb=" O ILEB5 298 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILEB5 298 " --> pdb=" O ASPB5 286 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEUB5 288 " --> pdb=" O PHEB5 296 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHEB5 296 " --> pdb=" O LEUB5 288 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'B5' and resid 363 through 365 Processing sheet with id=AG7, first strand: chain 'B5' and resid 363 through 365 removed outlier: 3.731A pdb=" N THRB5 398 " --> pdb=" O VALB5 314 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEUB5 316 " --> pdb=" O THRB5 398 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLNB5 320 " --> pdb=" O VALB5 402 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'B5' and resid 347 through 348 Processing sheet with id=AG9, first strand: chain 'C5' and resid 4 through 6 Processing sheet with id=AH1, first strand: chain 'C5' and resid 156 through 157 removed outlier: 3.759A pdb=" N SERC5 166 " --> pdb=" O ASNC5 101 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'C5' and resid 106 through 108 Processing sheet with id=AH3, first strand: chain 'C5' and resid 232 through 233 removed outlier: 3.993A pdb=" N GLYC5 232 " --> pdb=" O ASPC5 221 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASPC5 216 " --> pdb=" O GLUC5 257 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N METC5 252 " --> pdb=" O LYSC5 277 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'C5' and resid 280 through 288 Processing sheet with id=AH5, first strand: chain 'C5' and resid 313 through 315 Processing sheet with id=AH6, first strand: chain 'C5' and resid 318 through 319 removed outlier: 6.184A pdb=" N ALAC5 318 " --> pdb=" O VALC5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'D5' and resid 4 through 6 Processing sheet with id=AH8, first strand: chain 'D5' and resid 93 through 100 removed outlier: 5.163A pdb=" N SERD5 94 " --> pdb=" O SERD5 141 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'D5' and resid 232 through 233 removed outlier: 4.016A pdb=" N ASPD5 216 " --> pdb=" O GLUD5 257 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLUD5 257 " --> pdb=" O ASPD5 216 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N THRD5 251 " --> pdb=" O ASND5 222 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N VALD5 254 " --> pdb=" O LYSD5 277 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'D5' and resid 280 through 289 removed outlier: 3.698A pdb=" N ASPD5 286 " --> pdb=" O ILED5 298 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILED5 298 " --> pdb=" O ASPD5 286 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEUD5 288 " --> pdb=" O PHED5 296 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N PHED5 296 " --> pdb=" O LEUD5 288 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'D5' and resid 363 through 365 Processing sheet with id=AI3, first strand: chain 'D5' and resid 363 through 365 removed outlier: 3.716A pdb=" N THRD5 398 " --> pdb=" O VALD5 314 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEUD5 316 " --> pdb=" O THRD5 398 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLND5 320 " --> pdb=" O VALD5 402 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'E5' and resid 4 through 6 Processing sheet with id=AI5, first strand: chain 'E5' and resid 156 through 157 removed outlier: 3.742A pdb=" N SERE5 166 " --> pdb=" O ASNE5 101 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'E5' and resid 106 through 108 Processing sheet with id=AI7, first strand: chain 'E5' and resid 232 through 233 removed outlier: 4.038A pdb=" N GLYE5 232 " --> pdb=" O ASPE5 221 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASPE5 221 " --> pdb=" O GLYE5 232 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ASPE5 216 " --> pdb=" O GLUE5 257 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N METE5 252 " --> pdb=" O LYSE5 277 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'E5' and resid 280 through 288 Processing sheet with id=AI9, first strand: chain 'E5' and resid 313 through 315 Processing sheet with id=AJ1, first strand: chain 'E5' and resid 318 through 319 removed outlier: 6.176A pdb=" N ALAE5 318 " --> pdb=" O VALE5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ1 Processing sheet with id=AJ2, first strand: chain 'F5' and resid 4 through 6 Processing sheet with id=AJ3, first strand: chain 'F5' and resid 95 through 100 Processing sheet with id=AJ4, first strand: chain 'F5' and resid 232 through 233 removed outlier: 4.037A pdb=" N ASPF5 216 " --> pdb=" O GLUF5 257 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLUF5 257 " --> pdb=" O ASPF5 216 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N THRF5 251 " --> pdb=" O ASNF5 222 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VALF5 254 " --> pdb=" O LYSF5 277 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'F5' and resid 280 through 289 removed outlier: 3.672A pdb=" N ASPF5 286 " --> pdb=" O ILEF5 298 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILEF5 298 " --> pdb=" O ASPF5 286 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEUF5 288 " --> pdb=" O PHEF5 296 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N PHEF5 296 " --> pdb=" O LEUF5 288 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'F5' and resid 363 through 365 Processing sheet with id=AJ7, first strand: chain 'F5' and resid 363 through 365 removed outlier: 3.722A pdb=" N THRF5 398 " --> pdb=" O VALF5 314 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLNF5 320 " --> pdb=" O VALF5 402 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G5' and resid 4 through 6 Processing sheet with id=AJ9, first strand: chain 'G5' and resid 156 through 157 removed outlier: 3.714A pdb=" N SERG5 166 " --> pdb=" O ASNG5 101 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'G5' and resid 106 through 108 Processing sheet with id=AK2, first strand: chain 'G5' and resid 232 through 233 removed outlier: 4.020A pdb=" N GLYG5 232 " --> pdb=" O ASPG5 221 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASPG5 221 " --> pdb=" O GLYG5 232 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASPG5 216 " --> pdb=" O GLUG5 257 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N METG5 252 " --> pdb=" O LYSG5 277 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'G5' and resid 280 through 288 Processing sheet with id=AK4, first strand: chain 'G5' and resid 313 through 315 Processing sheet with id=AK5, first strand: chain 'G5' and resid 318 through 319 removed outlier: 6.157A pdb=" N ALAG5 318 " --> pdb=" O VALG5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK5 Processing sheet with id=AK6, first strand: chain 'H5' and resid 4 through 6 Processing sheet with id=AK7, first strand: chain 'H5' and resid 93 through 100 removed outlier: 5.164A pdb=" N SERH5 94 " --> pdb=" O SERH5 141 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'H5' and resid 232 through 233 removed outlier: 4.022A pdb=" N ASPH5 216 " --> pdb=" O GLUH5 257 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLUH5 257 " --> pdb=" O ASPH5 216 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRH5 251 " --> pdb=" O ASNH5 222 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N VALH5 254 " --> pdb=" O LYSH5 277 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'H5' and resid 280 through 289 removed outlier: 3.644A pdb=" N ASPH5 286 " --> pdb=" O ILEH5 298 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILEH5 298 " --> pdb=" O ASPH5 286 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEUH5 288 " --> pdb=" O PHEH5 296 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N PHEH5 296 " --> pdb=" O LEUH5 288 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'H5' and resid 364 through 365 Processing sheet with id=AL2, first strand: chain 'H5' and resid 364 through 365 removed outlier: 3.732A pdb=" N THRH5 398 " --> pdb=" O VALH5 314 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEUH5 316 " --> pdb=" O THRH5 398 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'H5' and resid 347 through 348 Processing sheet with id=AL4, first strand: chain 'I5' and resid 4 through 6 Processing sheet with id=AL5, first strand: chain 'I5' and resid 156 through 157 removed outlier: 3.760A pdb=" N SERI5 166 " --> pdb=" O ASNI5 101 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'I5' and resid 106 through 108 Processing sheet with id=AL7, first strand: chain 'I5' and resid 232 through 233 removed outlier: 3.997A pdb=" N GLYI5 232 " --> pdb=" O ASPI5 221 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ASPI5 216 " --> pdb=" O GLUI5 257 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N METI5 252 " --> pdb=" O LYSI5 277 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'I5' and resid 280 through 288 Processing sheet with id=AL9, first strand: chain 'I5' and resid 313 through 315 Processing sheet with id=AM1, first strand: chain 'I5' and resid 318 through 319 removed outlier: 6.172A pdb=" N ALAI5 318 " --> pdb=" O VALI5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM1 Processing sheet with id=AM2, first strand: chain 'J5' and resid 4 through 6 Processing sheet with id=AM3, first strand: chain 'J5' and resid 93 through 100 removed outlier: 5.171A pdb=" N SERJ5 94 " --> pdb=" O SERJ5 141 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'J5' and resid 232 through 233 removed outlier: 4.013A pdb=" N ASPJ5 216 " --> pdb=" O GLUJ5 257 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLUJ5 257 " --> pdb=" O ASPJ5 216 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THRJ5 251 " --> pdb=" O ASNJ5 222 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'J5' and resid 280 through 289 removed outlier: 3.698A pdb=" N ASPJ5 286 " --> pdb=" O ILEJ5 298 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILEJ5 298 " --> pdb=" O ASPJ5 286 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEUJ5 288 " --> pdb=" O PHEJ5 296 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N PHEJ5 296 " --> pdb=" O LEUJ5 288 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'J5' and resid 363 through 365 Processing sheet with id=AM7, first strand: chain 'J5' and resid 363 through 365 removed outlier: 3.717A pdb=" N THRJ5 398 " --> pdb=" O VALJ5 314 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEUJ5 316 " --> pdb=" O THRJ5 398 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLNJ5 320 " --> pdb=" O VALJ5 402 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'K5' and resid 4 through 6 Processing sheet with id=AM9, first strand: chain 'K5' and resid 156 through 157 removed outlier: 3.744A pdb=" N SERK5 166 " --> pdb=" O ASNK5 101 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'K5' and resid 106 through 108 Processing sheet with id=AN2, first strand: chain 'K5' and resid 232 through 233 removed outlier: 4.026A pdb=" N GLYK5 232 " --> pdb=" O ASPK5 221 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASPK5 221 " --> pdb=" O GLYK5 232 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ASPK5 216 " --> pdb=" O GLUK5 257 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N METK5 252 " --> pdb=" O LYSK5 277 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'K5' and resid 280 through 288 Processing sheet with id=AN4, first strand: chain 'K5' and resid 313 through 315 Processing sheet with id=AN5, first strand: chain 'K5' and resid 318 through 319 removed outlier: 6.149A pdb=" N ALAK5 318 " --> pdb=" O VALK5 402 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN5 Processing sheet with id=AN6, first strand: chain 'L5' and resid 4 through 6 Processing sheet with id=AN7, first strand: chain 'L5' and resid 93 through 100 removed outlier: 5.133A pdb=" N SERL5 94 " --> pdb=" O SERL5 141 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'L5' and resid 232 through 233 removed outlier: 4.037A pdb=" N ASPL5 216 " --> pdb=" O GLUL5 257 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLUL5 257 " --> pdb=" O ASPL5 216 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N THRL5 251 " --> pdb=" O ASNL5 222 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N VALL5 254 " --> pdb=" O LYSL5 277 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'L5' and resid 280 through 289 removed outlier: 3.667A pdb=" N ASPL5 286 " --> pdb=" O ILEL5 298 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILEL5 298 " --> pdb=" O ASPL5 286 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEUL5 288 " --> pdb=" O PHEL5 296 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N PHEL5 296 " --> pdb=" O LEUL5 288 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'L5' and resid 363 through 365 Processing sheet with id=AO2, first strand: chain 'L5' and resid 363 through 365 removed outlier: 3.724A pdb=" N THRL5 398 " --> pdb=" O VALL5 314 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLNL5 320 " --> pdb=" O VALL5 402 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'A6' and resid 9 through 12 removed outlier: 6.180A pdb=" N ARGA6 9 " --> pdb=" O ILEF6 491 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N ILEF6 493 " --> pdb=" O ARGA6 9 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N SERA6 11 " --> pdb=" O ILEF6 493 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'A6' and resid 25 through 31 removed outlier: 3.746A pdb=" N THRA6 31 " --> pdb=" O GLYA6 86 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'A6' and resid 124 through 126 Processing sheet with id=AO6, first strand: chain 'A6' and resid 161 through 166 Processing sheet with id=AO7, first strand: chain 'A6' and resid 238 through 239 removed outlier: 6.448A pdb=" N ALAA6 239 " --> pdb=" O TYRA6 265 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N VALA6 267 " --> pdb=" O ALAA6 239 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N VALA6 264 " --> pdb=" O ARGA6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUA6 295 " --> pdb=" O VALA6 264 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N GLUA6 266 " --> pdb=" O LEUA6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO7 Processing sheet with id=AO8, first strand: chain 'A6' and resid 353 through 356 Processing sheet with id=AO9, first strand: chain 'A6' and resid 453 through 457 Processing sheet with id=AP1, first strand: chain 'B6' and resid 9 through 12 Processing sheet with id=AP2, first strand: chain 'B6' and resid 25 through 31 removed outlier: 3.744A pdb=" N THRB6 31 " --> pdb=" O GLYB6 86 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'B6' and resid 124 through 126 Processing sheet with id=AP4, first strand: chain 'B6' and resid 161 through 166 Processing sheet with id=AP5, first strand: chain 'B6' and resid 238 through 239 removed outlier: 6.449A pdb=" N ALAB6 239 " --> pdb=" O TYRB6 265 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N VALB6 267 " --> pdb=" O ALAB6 239 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N VALB6 264 " --> pdb=" O ARGB6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUB6 295 " --> pdb=" O VALB6 264 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N GLUB6 266 " --> pdb=" O LEUB6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP5 Processing sheet with id=AP6, first strand: chain 'B6' and resid 353 through 356 Processing sheet with id=AP7, first strand: chain 'B6' and resid 453 through 457 Processing sheet with id=AP8, first strand: chain 'C6' and resid 9 through 12 Processing sheet with id=AP9, first strand: chain 'C6' and resid 25 through 31 removed outlier: 3.745A pdb=" N THRC6 31 " --> pdb=" O GLYC6 86 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'C6' and resid 124 through 126 Processing sheet with id=AQ2, first strand: chain 'C6' and resid 161 through 166 Processing sheet with id=AQ3, first strand: chain 'C6' and resid 238 through 239 removed outlier: 6.447A pdb=" N ALAC6 239 " --> pdb=" O TYRC6 265 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N VALC6 267 " --> pdb=" O ALAC6 239 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N VALC6 264 " --> pdb=" O ARGC6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUC6 295 " --> pdb=" O VALC6 264 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N GLUC6 266 " --> pdb=" O LEUC6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ3 Processing sheet with id=AQ4, first strand: chain 'C6' and resid 353 through 356 Processing sheet with id=AQ5, first strand: chain 'C6' and resid 453 through 457 Processing sheet with id=AQ6, first strand: chain 'D6' and resid 9 through 12 Processing sheet with id=AQ7, first strand: chain 'D6' and resid 25 through 31 removed outlier: 3.745A pdb=" N THRD6 31 " --> pdb=" O GLYD6 86 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'D6' and resid 124 through 126 Processing sheet with id=AQ9, first strand: chain 'D6' and resid 161 through 166 Processing sheet with id=AR1, first strand: chain 'D6' and resid 238 through 239 removed outlier: 6.448A pdb=" N ALAD6 239 " --> pdb=" O TYRD6 265 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N VALD6 267 " --> pdb=" O ALAD6 239 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N VALD6 264 " --> pdb=" O ARGD6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUD6 295 " --> pdb=" O VALD6 264 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N GLUD6 266 " --> pdb=" O LEUD6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR1 Processing sheet with id=AR2, first strand: chain 'D6' and resid 353 through 356 Processing sheet with id=AR3, first strand: chain 'D6' and resid 453 through 457 Processing sheet with id=AR4, first strand: chain 'E6' and resid 9 through 12 Processing sheet with id=AR5, first strand: chain 'E6' and resid 25 through 31 removed outlier: 3.744A pdb=" N THRE6 31 " --> pdb=" O GLYE6 86 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'E6' and resid 124 through 126 Processing sheet with id=AR7, first strand: chain 'E6' and resid 161 through 166 Processing sheet with id=AR8, first strand: chain 'E6' and resid 238 through 239 removed outlier: 6.448A pdb=" N ALAE6 239 " --> pdb=" O TYRE6 265 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N VALE6 267 " --> pdb=" O ALAE6 239 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N VALE6 264 " --> pdb=" O ARGE6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUE6 295 " --> pdb=" O VALE6 264 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N GLUE6 266 " --> pdb=" O LEUE6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR8 Processing sheet with id=AR9, first strand: chain 'E6' and resid 353 through 356 Processing sheet with id=AS1, first strand: chain 'E6' and resid 453 through 457 Processing sheet with id=AS2, first strand: chain 'F6' and resid 9 through 12 Processing sheet with id=AS3, first strand: chain 'F6' and resid 25 through 31 removed outlier: 3.745A pdb=" N THRF6 31 " --> pdb=" O GLYF6 86 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'F6' and resid 124 through 126 Processing sheet with id=AS5, first strand: chain 'F6' and resid 161 through 166 Processing sheet with id=AS6, first strand: chain 'F6' and resid 238 through 239 removed outlier: 6.447A pdb=" N ALAF6 239 " --> pdb=" O TYRF6 265 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N VALF6 267 " --> pdb=" O ALAF6 239 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N VALF6 264 " --> pdb=" O ARGF6 293 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N LEUF6 295 " --> pdb=" O VALF6 264 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N GLUF6 266 " --> pdb=" O LEUF6 295 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS6 Processing sheet with id=AS7, first strand: chain 'F6' and resid 353 through 356 Processing sheet with id=AS8, first strand: chain 'F6' and resid 453 through 457 Processing sheet with id=AS9, first strand: chain 'A7' and resid 3 through 4 removed outlier: 3.586A pdb=" N VALA7 3 " --> pdb=" O ILEA7 22 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'A7' and resid 80 through 83 removed outlier: 6.590A pdb=" N ASPA7 103 " --> pdb=" O ILEA7 81 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'B7' and resid 3 through 4 removed outlier: 3.587A pdb=" N VALB7 3 " --> pdb=" O ILEB7 22 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'B7' and resid 80 through 83 removed outlier: 6.589A pdb=" N ASPB7 103 " --> pdb=" O ILEB7 81 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'C7' and resid 3 through 4 removed outlier: 3.586A pdb=" N VALC7 3 " --> pdb=" O ILEC7 22 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'C7' and resid 80 through 83 removed outlier: 6.590A pdb=" N ASPC7 103 " --> pdb=" O ILEC7 81 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'D7' and resid 3 through 4 removed outlier: 3.585A pdb=" N VALD7 3 " --> pdb=" O ILED7 22 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'D7' and resid 80 through 83 removed outlier: 6.589A pdb=" N ASPD7 103 " --> pdb=" O ILED7 81 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'E7' and resid 3 through 4 removed outlier: 3.586A pdb=" N VALE7 3 " --> pdb=" O ILEE7 22 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'E7' and resid 80 through 83 removed outlier: 6.589A pdb=" N ASPE7 103 " --> pdb=" O ILEE7 81 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'F7' and resid 3 through 4 removed outlier: 3.587A pdb=" N VALF7 3 " --> pdb=" O ILEF7 22 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'F7' and resid 80 through 83 removed outlier: 6.590A pdb=" N ASPF7 103 " --> pdb=" O ILEF7 81 " (cutoff:3.500A) 3527 hydrogen bonds defined for protein. 9633 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: 45.43 Time building geometry restraints manager: 33.23 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 32847 1.34 - 1.46: 21492 1.46 - 1.58: 44168 1.58 - 1.70: 1 1.70 - 1.83: 402 Bond restraints: 98910 Sorted by residual: bond pdb=" CD LYSH5 321 " pdb=" CE LYSH5 321 " ideal model delta sigma weight residual 1.520 1.360 0.160 3.00e-02 1.11e+03 2.83e+01 bond pdb=" CB LYSH5 321 " pdb=" CG LYSH5 321 " ideal model delta sigma weight residual 1.520 1.372 0.148 3.00e-02 1.11e+03 2.43e+01 bond pdb=" CG ARGA5 45 " pdb=" CD ARGA5 45 " ideal model delta sigma weight residual 1.520 1.386 0.134 3.00e-02 1.11e+03 1.99e+01 bond pdb=" CD LYSL5 321 " pdb=" CE LYSL5 321 " ideal model delta sigma weight residual 1.520 1.388 0.132 3.00e-02 1.11e+03 1.94e+01 bond pdb=" CG ARGG5 45 " pdb=" CD ARGG5 45 " ideal model delta sigma weight residual 1.520 1.388 0.132 3.00e-02 1.11e+03 1.94e+01 ... (remaining 98905 not shown) Histogram of bond angle deviations from ideal: 85.83 - 95.50: 8 95.50 - 105.16: 1475 105.16 - 114.83: 60386 114.83 - 124.50: 71374 124.50 - 134.17: 1265 Bond angle restraints: 134508 Sorted by residual: angle pdb=" CB LYSH5 321 " pdb=" CG LYSH5 321 " pdb=" CD LYSH5 321 " ideal model delta sigma weight residual 111.30 85.83 25.47 2.30e+00 1.89e-01 1.23e+02 angle pdb=" CB ARGL5 45 " pdb=" CG ARGL5 45 " pdb=" CD ARGL5 45 " ideal model delta sigma weight residual 111.30 89.22 22.08 2.30e+00 1.89e-01 9.22e+01 angle pdb=" CB LYSL5 321 " pdb=" CG LYSL5 321 " pdb=" CD LYSL5 321 " ideal model delta sigma weight residual 111.30 90.33 20.97 2.30e+00 1.89e-01 8.32e+01 angle pdb=" CB LYSF5 321 " pdb=" CG LYSF5 321 " pdb=" CD LYSF5 321 " ideal model delta sigma weight residual 111.30 90.34 20.96 2.30e+00 1.89e-01 8.30e+01 angle pdb=" CA LYSE5 321 " pdb=" CB LYSE5 321 " pdb=" CG LYSE5 321 " ideal model delta sigma weight residual 114.10 96.10 18.00 2.00e+00 2.50e-01 8.10e+01 ... (remaining 134503 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 53156 18.00 - 35.99: 5117 35.99 - 53.99: 820 53.99 - 71.99: 187 71.99 - 89.98: 102 Dihedral angle restraints: 59382 sinusoidal: 22980 harmonic: 36402 Sorted by residual: dihedral pdb=" CA GLNH5 320 " pdb=" C GLNH5 320 " pdb=" N LYSH5 321 " pdb=" CA LYSH5 321 " ideal model delta harmonic sigma weight residual -180.00 -136.76 -43.24 0 5.00e+00 4.00e-02 7.48e+01 dihedral pdb=" CA GLND3 103 " pdb=" C GLND3 103 " pdb=" N GLND3 104 " pdb=" CA GLND3 104 " ideal model delta harmonic sigma weight residual 180.00 147.48 32.52 0 5.00e+00 4.00e-02 4.23e+01 dihedral pdb=" CA GLNA3 103 " pdb=" C GLNA3 103 " pdb=" N GLNA3 104 " pdb=" CA GLNA3 104 " ideal model delta harmonic sigma weight residual 180.00 147.54 32.46 0 5.00e+00 4.00e-02 4.22e+01 ... (remaining 59379 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 12071 0.061 - 0.121: 3180 0.121 - 0.182: 442 0.182 - 0.242: 32 0.242 - 0.303: 25 Chirality restraints: 15750 Sorted by residual: chirality pdb=" CB THRC7 34 " pdb=" CA THRC7 34 " pdb=" OG1 THRC7 34 " pdb=" CG2 THRC7 34 " both_signs ideal model delta sigma weight residual False 2.55 2.25 0.30 2.00e-01 2.50e+01 2.29e+00 chirality pdb=" CB THRB7 34 " pdb=" CA THRB7 34 " pdb=" OG1 THRB7 34 " pdb=" CG2 THRB7 34 " both_signs ideal model delta sigma weight residual False 2.55 2.25 0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CB THRF7 34 " pdb=" CA THRF7 34 " pdb=" OG1 THRF7 34 " pdb=" CG2 THRF7 34 " both_signs ideal model delta sigma weight residual False 2.55 2.25 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 15747 not shown) Planarity restraints: 17598 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRPB7 53 " -0.039 2.00e-02 2.50e+03 4.17e-02 4.34e+01 pdb=" CG TRPB7 53 " 0.105 2.00e-02 2.50e+03 pdb=" CD1 TRPB7 53 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TRPB7 53 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPB7 53 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRPB7 53 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRPB7 53 " -0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRPB7 53 " 0.018 2.00e-02 2.50e+03 pdb=" CZ3 TRPB7 53 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRPB7 53 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPA7 53 " -0.039 2.00e-02 2.50e+03 4.17e-02 4.34e+01 pdb=" CG TRPA7 53 " 0.105 2.00e-02 2.50e+03 pdb=" CD1 TRPA7 53 " -0.061 2.00e-02 2.50e+03 pdb=" CD2 TRPA7 53 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPA7 53 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRPA7 53 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRPA7 53 " -0.003 2.00e-02 2.50e+03 pdb=" CZ2 TRPA7 53 " 0.018 2.00e-02 2.50e+03 pdb=" CZ3 TRPA7 53 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRPA7 53 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPF7 53 " -0.039 2.00e-02 2.50e+03 4.16e-02 4.34e+01 pdb=" CG TRPF7 53 " 0.105 2.00e-02 2.50e+03 pdb=" CD1 TRPF7 53 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TRPF7 53 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRPF7 53 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRPF7 53 " 0.003 2.00e-02 2.50e+03 pdb=" CE3 TRPF7 53 " -0.003 2.00e-02 2.50e+03 pdb=" CZ2 TRPF7 53 " 0.017 2.00e-02 2.50e+03 pdb=" CZ3 TRPF7 53 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRPF7 53 " -0.025 2.00e-02 2.50e+03 ... (remaining 17595 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 1679 2.59 - 3.16: 93986 3.16 - 3.74: 152459 3.74 - 4.32: 215803 4.32 - 4.90: 349371 Nonbonded interactions: 813298 Sorted by model distance: nonbonded pdb=" OE2 GLUA3 17 " pdb=" NH2 ARGF7 59 " model vdw 2.008 2.520 nonbonded pdb=" OE2 GLUF3 17 " pdb=" NH2 ARGE7 59 " model vdw 2.028 2.520 nonbonded pdb=" OE2 GLUF2 25 " pdb=" NH1 ARGK5 45 " model vdw 2.036 2.520 nonbonded pdb=" OE1 GLUB2 25 " pdb=" OH TYRD5 30 " model vdw 2.037 2.440 nonbonded pdb=" O ILED1 50 " pdb=" OG SERE3 70 " model vdw 2.037 2.440 ... (remaining 813293 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 'A1' selection = chain 'B1' selection = chain 'C1' selection = chain 'D1' selection = chain 'E1' selection = chain 'F1' } ncs_group { reference = chain 'A2' selection = chain 'B2' selection = chain 'C2' selection = chain 'D2' selection = chain 'E2' selection = chain 'F2' } ncs_group { reference = chain 'A3' selection = chain 'B3' selection = chain 'C3' selection = chain 'D3' selection = chain 'E3' selection = chain 'F3' } ncs_group { reference = chain 'A4' selection = chain 'B4' selection = chain 'C4' selection = chain 'D4' selection = chain 'E4' selection = chain 'F4' } ncs_group { reference = chain 'A5' selection = (chain 'B5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) selection = chain 'C5' selection = (chain 'D5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) selection = chain 'E5' selection = (chain 'F5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) selection = chain 'G5' selection = (chain 'H5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) selection = chain 'I5' selection = (chain 'J5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) selection = chain 'K5' selection = (chain 'L5' and (resid 1 through 403 or (resid 404 and (name N or name CA or nam \ e C or name O or name CB )))) } ncs_group { reference = chain 'A6' selection = chain 'B6' selection = chain 'C6' selection = chain 'D6' selection = chain 'E6' selection = chain 'F6' } ncs_group { reference = chain 'A7' selection = chain 'B7' selection = chain 'C7' selection = chain 'D7' selection = chain 'E7' selection = chain 'F7' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 10.770 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: 0.100 Extract box with map and model: 30.240 Check model and map are aligned: 1.060 Set scattering table: 0.650 Process input model: 206.830 Find NCS groups from input model: 4.970 Set up NCS constraints: 0.830 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 257.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7915 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 : 0.010 0.160 98910 Z= 0.631 Angle : 0.966 25.473 134508 Z= 0.530 Chirality : 0.054 0.303 15750 Planarity : 0.006 0.072 17598 Dihedral : 14.821 89.982 35946 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 25.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.19 % Favored : 88.81 % Rotamer: Outliers : 0.66 % Allowed : 1.29 % Favored : 98.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.62 (0.07), residues: 12480 helix: -0.61 (0.09), residues: 3264 sheet: -1.29 (0.10), residues: 2490 loop : -2.58 (0.07), residues: 6726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.105 0.005 TRPC7 53 HIS 0.009 0.002 HISA5 250 PHE 0.031 0.003 PHEC3 170 TYR 0.067 0.003 TYRJ5 353 ARG 0.031 0.002 ARGF5 45 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2915 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 2843 time to evaluate : 8.244 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 9 ASN cc_start: 0.6656 (m110) cc_final: 0.6338 (m110) REVERT: A1 25 GLN cc_start: 0.8014 (pt0) cc_final: 0.7446 (pm20) REVERT: B1 9 ASN cc_start: 0.6483 (m110) cc_final: 0.6158 (m110) REVERT: B1 25 GLN cc_start: 0.8078 (pt0) cc_final: 0.7513 (pm20) REVERT: B1 91 MET cc_start: 0.8795 (mtp) cc_final: 0.8519 (mtm) REVERT: C1 9 ASN cc_start: 0.6586 (m110) cc_final: 0.6170 (m110) REVERT: C1 25 GLN cc_start: 0.8237 (pt0) cc_final: 0.7430 (pm20) REVERT: C1 73 LYS cc_start: 0.8460 (ttpp) cc_final: 0.8140 (ttpp) REVERT: C1 102 LYS cc_start: 0.8214 (OUTLIER) cc_final: 0.7852 (tptt) REVERT: D1 9 ASN cc_start: 0.6741 (m110) cc_final: 0.6383 (m110) REVERT: E1 9 ASN cc_start: 0.6694 (m110) cc_final: 0.6306 (m110) REVERT: E1 25 GLN cc_start: 0.8112 (pt0) cc_final: 0.7636 (pm20) REVERT: E1 91 MET cc_start: 0.8868 (mtp) cc_final: 0.8558 (mtm) REVERT: E1 137 ARG cc_start: 0.7801 (tpt170) cc_final: 0.7467 (ttp80) REVERT: F1 9 ASN cc_start: 0.6820 (m110) cc_final: 0.6576 (m110) REVERT: F1 91 MET cc_start: 0.8846 (mtp) cc_final: 0.8523 (mtm) REVERT: F1 137 ARG cc_start: 0.7753 (tpt170) cc_final: 0.7488 (tpt90) REVERT: A2 69 GLN cc_start: 0.8492 (tp40) cc_final: 0.7901 (tp40) REVERT: A2 157 ARG cc_start: 0.6383 (mtm-85) cc_final: 0.6038 (mtp85) REVERT: B2 69 GLN cc_start: 0.8504 (tp40) cc_final: 0.8023 (tp40) REVERT: C2 69 GLN cc_start: 0.8373 (tp40) cc_final: 0.8117 (tp40) REVERT: C2 157 ARG cc_start: 0.6203 (mtm-85) cc_final: 0.5747 (mtp85) REVERT: C2 161 VAL cc_start: 0.7319 (t) cc_final: 0.6980 (m) REVERT: D2 69 GLN cc_start: 0.8450 (tp40) cc_final: 0.7945 (tp40) REVERT: D2 157 ARG cc_start: 0.6229 (mtm-85) cc_final: 0.5927 (mtp85) REVERT: E2 63 ILE cc_start: 0.7555 (tt) cc_final: 0.7334 (tt) REVERT: E2 69 GLN cc_start: 0.8554 (tp40) cc_final: 0.8183 (tp40) REVERT: F2 69 GLN cc_start: 0.8474 (tp40) cc_final: 0.7984 (tp40) REVERT: F2 180 GLU cc_start: 0.8309 (tt0) cc_final: 0.8021 (tt0) REVERT: A3 17 GLU cc_start: 0.7809 (pm20) cc_final: 0.7349 (pm20) REVERT: A3 223 SER cc_start: 0.9441 (t) cc_final: 0.9234 (t) REVERT: B3 176 MET cc_start: 0.8679 (mmt) cc_final: 0.8225 (mmt) REVERT: B3 223 SER cc_start: 0.9395 (t) cc_final: 0.9181 (t) REVERT: C3 17 GLU cc_start: 0.7971 (pm20) cc_final: 0.7484 (pm20) REVERT: C3 126 GLU cc_start: 0.8375 (tm-30) cc_final: 0.8038 (tm-30) REVERT: C3 209 THR cc_start: 0.8344 (p) cc_final: 0.8136 (p) REVERT: C3 223 SER cc_start: 0.9455 (t) cc_final: 0.9239 (t) REVERT: D3 223 SER cc_start: 0.9395 (t) cc_final: 0.9159 (t) REVERT: E3 176 MET cc_start: 0.8678 (mmt) cc_final: 0.8223 (mmt) REVERT: E3 223 SER cc_start: 0.9407 (t) cc_final: 0.9199 (t) REVERT: F3 17 GLU cc_start: 0.7952 (pm20) cc_final: 0.7602 (pm20) REVERT: F3 223 SER cc_start: 0.9464 (t) cc_final: 0.9224 (t) REVERT: A4 83 ASN cc_start: 0.8316 (m-40) cc_final: 0.7761 (m-40) REVERT: A4 100 GLN cc_start: 0.8121 (pt0) cc_final: 0.7918 (pt0) REVERT: A4 108 GLU cc_start: 0.8893 (tt0) cc_final: 0.8423 (tt0) REVERT: B4 10 GLU cc_start: 0.7319 (pt0) cc_final: 0.7103 (pt0) REVERT: B4 118 GLN cc_start: 0.6773 (mm-40) cc_final: 0.6568 (mm-40) REVERT: C4 10 GLU cc_start: 0.7376 (pt0) cc_final: 0.7157 (pt0) REVERT: C4 83 ASN cc_start: 0.8294 (m-40) cc_final: 0.7727 (m-40) REVERT: C4 86 MET cc_start: 0.8837 (OUTLIER) cc_final: 0.8614 (tpt) REVERT: D4 83 ASN cc_start: 0.8212 (m-40) cc_final: 0.7596 (m-40) REVERT: E4 10 GLU cc_start: 0.7371 (pt0) cc_final: 0.7086 (pt0) REVERT: F4 50 GLU cc_start: 0.8215 (tt0) cc_final: 0.7896 (tt0) REVERT: F4 95 GLU cc_start: 0.8460 (tt0) cc_final: 0.8153 (tt0) REVERT: F4 108 GLU cc_start: 0.8735 (tt0) cc_final: 0.8476 (tt0) REVERT: A5 116 ASP cc_start: 0.7758 (p0) cc_final: 0.7338 (p0) REVERT: A5 360 ASN cc_start: 0.8070 (t0) cc_final: 0.7683 (t0) REVERT: B5 118 ASN cc_start: 0.6762 (m-40) cc_final: 0.6436 (m-40) REVERT: C5 116 ASP cc_start: 0.7646 (p0) cc_final: 0.7275 (p0) REVERT: C5 360 ASN cc_start: 0.8108 (t0) cc_final: 0.7870 (t0) REVERT: C5 396 ASN cc_start: 0.7875 (m110) cc_final: 0.7666 (m110) REVERT: D5 42 ASP cc_start: 0.7820 (p0) cc_final: 0.7604 (p0) REVERT: D5 288 LEU cc_start: 0.8445 (mp) cc_final: 0.8201 (mp) REVERT: D5 381 ARG cc_start: 0.4448 (ptt90) cc_final: 0.4244 (ptp90) REVERT: E5 116 ASP cc_start: 0.7809 (p0) cc_final: 0.7396 (p0) REVERT: E5 195 ASN cc_start: 0.7643 (p0) cc_final: 0.7394 (p0) REVERT: E5 360 ASN cc_start: 0.8081 (t0) cc_final: 0.7682 (t0) REVERT: F5 42 ASP cc_start: 0.7851 (p0) cc_final: 0.7409 (p0) REVERT: F5 82 LYS cc_start: 0.8111 (mtmt) cc_final: 0.7891 (mtmm) REVERT: G5 39 GLU cc_start: 0.6328 (tt0) cc_final: 0.6124 (tt0) REVERT: G5 116 ASP cc_start: 0.7757 (p0) cc_final: 0.7339 (p0) REVERT: G5 360 ASN cc_start: 0.8110 (t0) cc_final: 0.7735 (t0) REVERT: H5 118 ASN cc_start: 0.6782 (m-40) cc_final: 0.6469 (m-40) REVERT: H5 321 LYS cc_start: 0.6815 (tttm) cc_final: 0.5572 (tptp) REVERT: I5 116 ASP cc_start: 0.7647 (p0) cc_final: 0.7264 (p0) REVERT: I5 396 ASN cc_start: 0.7830 (m110) cc_final: 0.7600 (m110) REVERT: J5 42 ASP cc_start: 0.7829 (p0) cc_final: 0.7615 (p0) REVERT: J5 288 LEU cc_start: 0.8434 (mp) cc_final: 0.8204 (mp) REVERT: K5 116 ASP cc_start: 0.7829 (p0) cc_final: 0.7414 (p0) REVERT: K5 360 ASN cc_start: 0.8097 (t0) cc_final: 0.7720 (t0) REVERT: L5 42 ASP cc_start: 0.7871 (p0) cc_final: 0.7425 (p0) REVERT: L5 82 LYS cc_start: 0.8126 (mtmt) cc_final: 0.7900 (mtmm) REVERT: A6 9 ARG cc_start: 0.8124 (mtm180) cc_final: 0.7900 (mtm180) REVERT: A6 321 ASN cc_start: 0.9262 (m110) cc_final: 0.9030 (m-40) REVERT: A6 373 ASP cc_start: 0.8457 (t0) cc_final: 0.8225 (t0) REVERT: B6 9 ARG cc_start: 0.8183 (mtm180) cc_final: 0.7814 (mtm180) REVERT: B6 156 SER cc_start: 0.9265 (OUTLIER) cc_final: 0.9024 (m) REVERT: B6 165 GLU cc_start: 0.8295 (tm-30) cc_final: 0.8063 (tm-30) REVERT: B6 327 GLN cc_start: 0.8263 (mt0) cc_final: 0.8004 (mt0) REVERT: B6 354 LEU cc_start: 0.8633 (tp) cc_final: 0.8255 (tp) REVERT: B6 361 GLN cc_start: 0.7454 (mt0) cc_final: 0.6984 (mt0) REVERT: B6 373 ASP cc_start: 0.8467 (t0) cc_final: 0.8224 (t0) REVERT: C6 9 ARG cc_start: 0.8129 (mtm180) cc_final: 0.7752 (mtm180) REVERT: C6 156 SER cc_start: 0.9208 (OUTLIER) cc_final: 0.8972 (m) REVERT: C6 312 MET cc_start: 0.8327 (tpt) cc_final: 0.8009 (tpt) REVERT: C6 321 ASN cc_start: 0.9246 (m110) cc_final: 0.8934 (m110) REVERT: C6 373 ASP cc_start: 0.8461 (t0) cc_final: 0.8232 (t0) REVERT: C6 407 MET cc_start: 0.8492 (mmp) cc_final: 0.7955 (mmp) REVERT: C6 457 ILE cc_start: 0.8673 (tt) cc_final: 0.8372 (tt) REVERT: D6 9 ARG cc_start: 0.8132 (mtm180) cc_final: 0.7903 (mtm180) REVERT: D6 321 ASN cc_start: 0.9260 (m110) cc_final: 0.9019 (m-40) REVERT: D6 373 ASP cc_start: 0.8454 (t0) cc_final: 0.8221 (t0) REVERT: E6 9 ARG cc_start: 0.8172 (mtm180) cc_final: 0.7797 (mtm180) REVERT: E6 156 SER cc_start: 0.9258 (OUTLIER) cc_final: 0.9015 (m) REVERT: E6 165 GLU cc_start: 0.8284 (tm-30) cc_final: 0.8053 (tm-30) REVERT: E6 327 GLN cc_start: 0.8266 (mt0) cc_final: 0.7996 (mt0) REVERT: E6 373 ASP cc_start: 0.8433 (t0) cc_final: 0.8212 (t0) REVERT: F6 9 ARG cc_start: 0.8119 (mtm180) cc_final: 0.7740 (mtm180) REVERT: F6 156 SER cc_start: 0.9200 (OUTLIER) cc_final: 0.8966 (m) REVERT: F6 312 MET cc_start: 0.8316 (tpt) cc_final: 0.8009 (tpt) REVERT: F6 321 ASN cc_start: 0.9247 (m110) cc_final: 0.8928 (m110) REVERT: F6 373 ASP cc_start: 0.8452 (t0) cc_final: 0.8246 (t0) REVERT: A7 48 ASN cc_start: 0.8602 (p0) cc_final: 0.8345 (p0) REVERT: C7 94 ARG cc_start: 0.7716 (ttm-80) cc_final: 0.7489 (ttm-80) REVERT: D7 59 ARG cc_start: 0.8771 (mtm-85) cc_final: 0.8533 (ttp80) REVERT: F7 48 ASN cc_start: 0.8518 (p0) cc_final: 0.8245 (p0) outliers start: 72 outliers final: 24 residues processed: 2860 average time/residue: 0.8355 time to fit residues: 4159.0861 Evaluate side-chains 2431 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 2401 time to evaluate : 8.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C1 residue 102 LYS Chi-restraints excluded: chain F3 residue 148 GLU Chi-restraints excluded: chain A4 residue 86 MET Chi-restraints excluded: chain A4 residue 115 VAL Chi-restraints excluded: chain B4 residue 86 MET Chi-restraints excluded: chain B4 residue 115 VAL Chi-restraints excluded: chain C4 residue 86 MET Chi-restraints excluded: chain C4 residue 115 VAL Chi-restraints excluded: chain D4 residue 86 MET Chi-restraints excluded: chain D4 residue 115 VAL Chi-restraints excluded: chain E4 residue 86 MET Chi-restraints excluded: chain E4 residue 115 VAL Chi-restraints excluded: chain A6 residue 204 GLU Chi-restraints excluded: chain B6 residue 156 SER Chi-restraints excluded: chain B6 residue 204 GLU Chi-restraints excluded: chain C6 residue 156 SER Chi-restraints excluded: chain C6 residue 204 GLU Chi-restraints excluded: chain D6 residue 204 GLU Chi-restraints excluded: chain D6 residue 443 GLN Chi-restraints excluded: chain E6 residue 156 SER Chi-restraints excluded: chain E6 residue 204 GLU Chi-restraints excluded: chain F6 residue 156 SER Chi-restraints excluded: chain F6 residue 204 GLU Chi-restraints excluded: chain F6 residue 443 GLN Chi-restraints excluded: chain A7 residue 93 LYS Chi-restraints excluded: chain B7 residue 93 LYS Chi-restraints excluded: chain C7 residue 93 LYS Chi-restraints excluded: chain D7 residue 93 LYS Chi-restraints excluded: chain E7 residue 93 LYS Chi-restraints excluded: chain F7 residue 93 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 1048 optimal weight: 8.9990 chunk 941 optimal weight: 3.9990 chunk 522 optimal weight: 0.9990 chunk 321 optimal weight: 0.6980 chunk 635 optimal weight: 0.8980 chunk 502 optimal weight: 1.9990 chunk 973 optimal weight: 0.8980 chunk 376 optimal weight: 3.9990 chunk 591 optimal weight: 0.0970 chunk 724 optimal weight: 0.6980 chunk 1127 optimal weight: 0.6980 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 80 ASN ** C1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1 80 ASN ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1 80 ASN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 45 ASN C2 46 ASN ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN F2 45 ASN F2 46 ASN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 13 ASN ** B3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 104 GLN C3 227 ASN ** D3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3 13 ASN ** E3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 13 ASN ** A5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 222 ASN ** A5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** A5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 13 ASN C5 77 GLN C5 222 ASN C5 235 ASN C5 300 ASN C5 320 GLN D5 13 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 77 GLN ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN E5 320 GLN ** F5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 222 ASN ** G5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN G5 320 GLN ** H5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 13 ASN ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 77 GLN I5 222 ASN I5 235 ASN I5 250 HIS I5 300 ASN I5 320 GLN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 77 GLN ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN K5 320 GLN ** L5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F7 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7812 moved from start: 0.1536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 98910 Z= 0.217 Angle : 0.644 11.879 134508 Z= 0.343 Chirality : 0.046 0.263 15750 Planarity : 0.005 0.087 17598 Dihedral : 6.267 91.683 13585 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 17.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.33 % Favored : 92.67 % Rotamer: Outliers : 1.88 % Allowed : 12.37 % Favored : 85.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.07), residues: 12480 helix: 0.04 (0.09), residues: 3324 sheet: -1.18 (0.10), residues: 2634 loop : -2.16 (0.07), residues: 6522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRPF4 72 HIS 0.004 0.001 HISF1 22 PHE 0.019 0.002 PHED2 124 TYR 0.029 0.002 TYRC2 121 ARG 0.010 0.001 ARGL5 45 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3079 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 2874 time to evaluate : 8.139 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 9 ASN cc_start: 0.6583 (m110) cc_final: 0.6100 (m110) REVERT: A1 77 ASP cc_start: 0.8719 (m-30) cc_final: 0.8513 (m-30) REVERT: B1 9 ASN cc_start: 0.6376 (m110) cc_final: 0.5895 (m110) REVERT: B1 91 MET cc_start: 0.8722 (mtp) cc_final: 0.8475 (mtm) REVERT: B1 137 ARG cc_start: 0.7678 (tpt170) cc_final: 0.7398 (ttp80) REVERT: B1 141 GLU cc_start: 0.7410 (tt0) cc_final: 0.7146 (tt0) REVERT: C1 9 ASN cc_start: 0.6589 (m110) cc_final: 0.6138 (m110) REVERT: C1 141 GLU cc_start: 0.7409 (tt0) cc_final: 0.7089 (tt0) REVERT: D1 9 ASN cc_start: 0.6555 (m110) cc_final: 0.6241 (m110) REVERT: E1 91 MET cc_start: 0.8815 (mtp) cc_final: 0.8538 (mtm) REVERT: F1 73 LYS cc_start: 0.7982 (ttpp) cc_final: 0.7760 (tttm) REVERT: F1 91 MET cc_start: 0.8847 (mtp) cc_final: 0.8587 (mtm) REVERT: F1 128 ASP cc_start: 0.7898 (p0) cc_final: 0.7654 (p0) REVERT: F1 141 GLU cc_start: 0.7265 (tt0) cc_final: 0.6977 (tt0) REVERT: A2 8 TYR cc_start: 0.8132 (m-80) cc_final: 0.7830 (m-80) REVERT: A2 69 GLN cc_start: 0.8242 (tp40) cc_final: 0.7765 (tp40) REVERT: A2 157 ARG cc_start: 0.6405 (mtm-85) cc_final: 0.6007 (mtp85) REVERT: A2 166 GLN cc_start: 0.6939 (mt0) cc_final: 0.6187 (tp40) REVERT: B2 17 TYR cc_start: 0.8156 (t80) cc_final: 0.7544 (t80) REVERT: B2 38 ASP cc_start: 0.7822 (m-30) cc_final: 0.7587 (m-30) REVERT: B2 166 GLN cc_start: 0.6784 (mt0) cc_final: 0.6530 (tp40) REVERT: C2 157 ARG cc_start: 0.6163 (mtm-85) cc_final: 0.5805 (mtp85) REVERT: C2 161 VAL cc_start: 0.7270 (t) cc_final: 0.6936 (m) REVERT: D2 8 TYR cc_start: 0.8041 (m-80) cc_final: 0.7650 (m-80) REVERT: D2 69 GLN cc_start: 0.8191 (tp40) cc_final: 0.7727 (tp40) REVERT: D2 166 GLN cc_start: 0.6920 (mt0) cc_final: 0.6251 (tp40) REVERT: E2 38 ASP cc_start: 0.7860 (m-30) cc_final: 0.7653 (m-30) REVERT: E2 66 LEU cc_start: 0.7825 (tp) cc_final: 0.7564 (tt) REVERT: F2 8 TYR cc_start: 0.8098 (m-80) cc_final: 0.7788 (m-80) REVERT: F2 14 LYS cc_start: 0.8794 (mtpt) cc_final: 0.8583 (mtmt) REVERT: A3 59 GLU cc_start: 0.8196 (tp30) cc_final: 0.7795 (tp30) REVERT: A3 223 SER cc_start: 0.9398 (t) cc_final: 0.9165 (t) REVERT: B3 141 ASN cc_start: 0.8063 (p0) cc_final: 0.7674 (p0) REVERT: B3 148 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7692 (tp30) REVERT: B3 223 SER cc_start: 0.9323 (t) cc_final: 0.9075 (t) REVERT: C3 209 THR cc_start: 0.8325 (p) cc_final: 0.8113 (p) REVERT: C3 223 SER cc_start: 0.9426 (t) cc_final: 0.9221 (t) REVERT: C3 237 GLU cc_start: 0.8339 (mm-30) cc_final: 0.8124 (mm-30) REVERT: C3 240 GLU cc_start: 0.6975 (tt0) cc_final: 0.6726 (tt0) REVERT: D3 17 GLU cc_start: 0.7899 (pm20) cc_final: 0.7698 (pm20) REVERT: D3 59 GLU cc_start: 0.8220 (tp30) cc_final: 0.7796 (tp30) REVERT: D3 149 LYS cc_start: 0.7369 (mttp) cc_final: 0.6924 (mppt) REVERT: D3 223 SER cc_start: 0.9345 (t) cc_final: 0.9091 (t) REVERT: E3 223 SER cc_start: 0.9334 (t) cc_final: 0.9073 (t) REVERT: F3 149 LYS cc_start: 0.7225 (mttp) cc_final: 0.6867 (mppt) REVERT: F3 223 SER cc_start: 0.9389 (t) cc_final: 0.9133 (t) REVERT: A4 83 ASN cc_start: 0.7886 (m-40) cc_final: 0.7288 (m-40) REVERT: B4 83 ASN cc_start: 0.7935 (m-40) cc_final: 0.7326 (m-40) REVERT: B4 100 GLN cc_start: 0.8046 (pt0) cc_final: 0.7744 (pt0) REVERT: C4 21 ARG cc_start: 0.7961 (mtt90) cc_final: 0.7674 (mtt90) REVERT: C4 83 ASN cc_start: 0.7820 (m-40) cc_final: 0.7199 (m-40) REVERT: C4 108 GLU cc_start: 0.8629 (tt0) cc_final: 0.8233 (tt0) REVERT: D4 83 ASN cc_start: 0.7781 (m-40) cc_final: 0.7171 (m-40) REVERT: E4 83 ASN cc_start: 0.7848 (m-40) cc_final: 0.7201 (m-40) REVERT: E4 100 GLN cc_start: 0.8256 (pt0) cc_final: 0.7871 (pt0) REVERT: F4 83 ASN cc_start: 0.7972 (m-40) cc_final: 0.7362 (m-40) REVERT: F4 86 MET cc_start: 0.8781 (tpt) cc_final: 0.8318 (tpt) REVERT: A5 7 GLU cc_start: 0.8410 (pt0) cc_final: 0.8153 (mp0) REVERT: A5 49 GLU cc_start: 0.8612 (mm-30) cc_final: 0.8374 (tp30) REVERT: A5 68 ASP cc_start: 0.8108 (t0) cc_final: 0.7801 (t70) REVERT: A5 108 LEU cc_start: 0.7888 (mp) cc_final: 0.7688 (mp) REVERT: A5 116 ASP cc_start: 0.8005 (p0) cc_final: 0.7794 (p0) REVERT: A5 125 ASP cc_start: 0.8955 (t0) cc_final: 0.8700 (t0) REVERT: A5 178 GLU cc_start: 0.7604 (pm20) cc_final: 0.6894 (pm20) REVERT: A5 180 GLU cc_start: 0.8484 (mp0) cc_final: 0.8009 (mp0) REVERT: A5 238 ILE cc_start: 0.6263 (tp) cc_final: 0.5856 (tp) REVERT: A5 257 GLU cc_start: 0.7446 (pp20) cc_final: 0.7243 (pp20) REVERT: A5 356 SER cc_start: 0.8563 (m) cc_final: 0.7971 (p) REVERT: B5 54 PHE cc_start: 0.8477 (t80) cc_final: 0.8051 (t80) REVERT: B5 118 ASN cc_start: 0.6905 (m-40) cc_final: 0.6621 (m-40) REVERT: C5 68 ASP cc_start: 0.8170 (t0) cc_final: 0.7940 (t70) REVERT: C5 180 GLU cc_start: 0.8491 (mp0) cc_final: 0.8154 (mp0) REVERT: C5 238 ILE cc_start: 0.6411 (tp) cc_final: 0.6006 (tp) REVERT: C5 272 ARG cc_start: 0.7690 (tpt90) cc_final: 0.7177 (tpt90) REVERT: C5 396 ASN cc_start: 0.7826 (m110) cc_final: 0.7545 (m110) REVERT: D5 42 ASP cc_start: 0.7803 (p0) cc_final: 0.7512 (p0) REVERT: D5 180 GLU cc_start: 0.8366 (tt0) cc_final: 0.7975 (tt0) REVERT: D5 381 ARG cc_start: 0.4703 (ptt90) cc_final: 0.4169 (ptp90) REVERT: E5 7 GLU cc_start: 0.8460 (pt0) cc_final: 0.8212 (mp0) REVERT: E5 68 ASP cc_start: 0.8101 (t0) cc_final: 0.7681 (t70) REVERT: E5 178 GLU cc_start: 0.7826 (pm20) cc_final: 0.7207 (pm20) REVERT: E5 257 GLU cc_start: 0.7499 (pp20) cc_final: 0.7224 (pp20) REVERT: E5 340 ASP cc_start: 0.6867 (p0) cc_final: 0.6116 (t0) REVERT: E5 356 SER cc_start: 0.7859 (p) cc_final: 0.7356 (t) REVERT: F5 42 ASP cc_start: 0.7568 (p0) cc_final: 0.7178 (p0) REVERT: F5 180 GLU cc_start: 0.8273 (tt0) cc_final: 0.7895 (tt0) REVERT: F5 252 MET cc_start: 0.7337 (ptm) cc_final: 0.6922 (ppp) REVERT: F5 328 ASP cc_start: 0.6278 (OUTLIER) cc_final: 0.5972 (p0) REVERT: G5 7 GLU cc_start: 0.8403 (pt0) cc_final: 0.8177 (mp0) REVERT: G5 68 ASP cc_start: 0.8091 (t0) cc_final: 0.7592 (t70) REVERT: G5 102 MET cc_start: 0.8398 (mmm) cc_final: 0.7992 (mmm) REVERT: G5 108 LEU cc_start: 0.7879 (mp) cc_final: 0.7670 (mp) REVERT: G5 116 ASP cc_start: 0.8004 (p0) cc_final: 0.7796 (p0) REVERT: G5 178 GLU cc_start: 0.7615 (pm20) cc_final: 0.6965 (pm20) REVERT: G5 180 GLU cc_start: 0.8522 (mp0) cc_final: 0.7999 (mp0) REVERT: G5 238 ILE cc_start: 0.6253 (tp) cc_final: 0.5849 (tp) REVERT: G5 356 SER cc_start: 0.8540 (m) cc_final: 0.7914 (p) REVERT: H5 54 PHE cc_start: 0.8471 (t80) cc_final: 0.8187 (t80) REVERT: H5 76 MET cc_start: 0.8239 (mmm) cc_final: 0.8027 (mmm) REVERT: H5 118 ASN cc_start: 0.6917 (m-40) cc_final: 0.6618 (m-40) REVERT: H5 180 GLU cc_start: 0.8315 (tt0) cc_final: 0.7864 (tt0) REVERT: I5 68 ASP cc_start: 0.8125 (t0) cc_final: 0.7763 (t70) REVERT: I5 230 ILE cc_start: 0.8152 (mm) cc_final: 0.7945 (mm) REVERT: I5 238 ILE cc_start: 0.6416 (tp) cc_final: 0.6019 (tp) REVERT: I5 272 ARG cc_start: 0.7632 (tpt90) cc_final: 0.7239 (tpt90) REVERT: I5 306 ARG cc_start: 0.6615 (ttm170) cc_final: 0.6396 (tpp-160) REVERT: J5 42 ASP cc_start: 0.7784 (p0) cc_final: 0.7489 (p0) REVERT: J5 76 MET cc_start: 0.8164 (mmm) cc_final: 0.7788 (tpp) REVERT: J5 180 GLU cc_start: 0.8413 (tt0) cc_final: 0.8025 (tt0) REVERT: J5 252 MET cc_start: 0.8012 (ptm) cc_final: 0.7473 (ppp) REVERT: J5 389 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7696 (tttm) REVERT: K5 7 GLU cc_start: 0.8432 (pt0) cc_final: 0.8214 (mp0) REVERT: K5 68 ASP cc_start: 0.8136 (t0) cc_final: 0.7908 (t0) REVERT: K5 180 GLU cc_start: 0.8504 (mp0) cc_final: 0.8176 (mp0) REVERT: K5 257 GLU cc_start: 0.7558 (pp20) cc_final: 0.7158 (pp20) REVERT: K5 272 ARG cc_start: 0.7746 (tpt90) cc_final: 0.7259 (tpt90) REVERT: K5 321 LYS cc_start: 0.6329 (OUTLIER) cc_final: 0.5310 (tptt) REVERT: K5 356 SER cc_start: 0.7848 (p) cc_final: 0.7310 (t) REVERT: L5 42 ASP cc_start: 0.7645 (p0) cc_final: 0.7224 (p0) REVERT: L5 94 SER cc_start: 0.8570 (p) cc_final: 0.8369 (t) REVERT: L5 180 GLU cc_start: 0.8266 (tt0) cc_final: 0.7898 (tt0) REVERT: L5 252 MET cc_start: 0.7327 (ptm) cc_final: 0.6934 (ppp) REVERT: L5 328 ASP cc_start: 0.6305 (OUTLIER) cc_final: 0.5989 (p0) REVERT: A6 124 PHE cc_start: 0.7411 (m-10) cc_final: 0.6777 (m-10) REVERT: A6 149 GLU cc_start: 0.7377 (tp30) cc_final: 0.7068 (tp30) REVERT: A6 321 ASN cc_start: 0.9192 (m110) cc_final: 0.8912 (m-40) REVERT: A6 327 GLN cc_start: 0.8129 (mt0) cc_final: 0.7782 (mt0) REVERT: B6 9 ARG cc_start: 0.8048 (mtm180) cc_final: 0.7747 (mtm180) REVERT: B6 149 GLU cc_start: 0.7258 (tp30) cc_final: 0.6963 (tp30) REVERT: B6 156 SER cc_start: 0.9224 (m) cc_final: 0.9012 (m) REVERT: B6 354 LEU cc_start: 0.8462 (tp) cc_final: 0.8139 (tp) REVERT: B6 360 GLU cc_start: 0.7098 (tt0) cc_final: 0.6736 (tm-30) REVERT: B6 361 GLN cc_start: 0.7369 (mt0) cc_final: 0.6917 (mt0) REVERT: C6 124 PHE cc_start: 0.7467 (m-10) cc_final: 0.6679 (m-80) REVERT: C6 149 GLU cc_start: 0.7183 (tp30) cc_final: 0.6928 (tp30) REVERT: C6 156 SER cc_start: 0.9178 (m) cc_final: 0.8855 (t) REVERT: C6 321 ASN cc_start: 0.9271 (m110) cc_final: 0.8877 (m110) REVERT: D6 124 PHE cc_start: 0.7416 (m-10) cc_final: 0.6568 (m-10) REVERT: D6 149 GLU cc_start: 0.7353 (tp30) cc_final: 0.7033 (tp30) REVERT: D6 165 GLU cc_start: 0.8229 (tm-30) cc_final: 0.8014 (tm-30) REVERT: D6 321 ASN cc_start: 0.9166 (m110) cc_final: 0.8934 (m110) REVERT: D6 327 GLN cc_start: 0.8098 (mt0) cc_final: 0.7878 (mt0) REVERT: D6 407 MET cc_start: 0.8554 (mmp) cc_final: 0.8193 (mmp) REVERT: E6 9 ARG cc_start: 0.8003 (mtm180) cc_final: 0.7690 (mtm180) REVERT: E6 149 GLU cc_start: 0.7245 (tp30) cc_final: 0.6956 (tp30) REVERT: E6 156 SER cc_start: 0.9213 (m) cc_final: 0.9009 (m) REVERT: E6 361 GLN cc_start: 0.7458 (mt0) cc_final: 0.7036 (mt0) REVERT: F6 124 PHE cc_start: 0.7463 (m-10) cc_final: 0.6658 (m-80) REVERT: F6 149 GLU cc_start: 0.7243 (tp30) cc_final: 0.6968 (tp30) REVERT: F6 156 SER cc_start: 0.9175 (m) cc_final: 0.8853 (t) REVERT: F6 321 ASN cc_start: 0.9269 (m110) cc_final: 0.8875 (m110) REVERT: F6 407 MET cc_start: 0.8524 (mmp) cc_final: 0.8187 (mmp) REVERT: A7 62 THR cc_start: 0.9051 (p) cc_final: 0.8752 (t) REVERT: B7 1 MET cc_start: 0.7537 (ptm) cc_final: 0.7298 (ptp) REVERT: C7 94 ARG cc_start: 0.7707 (ttm-80) cc_final: 0.7414 (ttm-80) REVERT: D7 59 ARG cc_start: 0.8586 (mtm-85) cc_final: 0.8246 (ttp80) outliers start: 205 outliers final: 129 residues processed: 2936 average time/residue: 0.9296 time to fit residues: 4770.2793 Evaluate side-chains 2641 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 2509 time to evaluate : 8.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 41 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 41 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 75 GLU Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 41 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 115 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 115 VAL Chi-restraints excluded: chain C4 residue 115 VAL Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 115 VAL Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain E4 residue 115 VAL Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 361 SER Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain B5 residue 37 ASP Chi-restraints excluded: chain B5 residue 237 ASP Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 367 ASP Chi-restraints excluded: chain D5 residue 37 ASP Chi-restraints excluded: chain D5 residue 58 SER Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 21 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 366 THR Chi-restraints excluded: chain E5 residue 367 ASP Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 237 ASP Chi-restraints excluded: chain F5 residue 328 ASP Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 237 ASP Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 73 THR Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 162 ILE Chi-restraints excluded: chain I5 residue 366 THR Chi-restraints excluded: chain I5 residue 367 ASP Chi-restraints excluded: chain J5 residue 3 LEU Chi-restraints excluded: chain J5 residue 37 ASP Chi-restraints excluded: chain J5 residue 322 VAL Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 321 LYS Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 45 ARG Chi-restraints excluded: chain L5 residue 58 SER Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 328 ASP Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 135 GLU Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 325 THR Chi-restraints excluded: chain D6 residue 107 THR Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 443 GLN Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 325 THR Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 626 optimal weight: 10.0000 chunk 350 optimal weight: 4.9990 chunk 938 optimal weight: 0.9990 chunk 768 optimal weight: 1.9990 chunk 311 optimal weight: 0.0470 chunk 1129 optimal weight: 8.9990 chunk 1220 optimal weight: 5.9990 chunk 1006 optimal weight: 0.7980 chunk 1120 optimal weight: 3.9990 chunk 385 optimal weight: 2.9990 chunk 906 optimal weight: 0.9990 overall best weight: 0.9684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 25 GLN A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1 35 ASN A2 46 ASN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 46 ASN ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 45 ASN ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2 45 ASN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 103 GLN ** B3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 104 GLN D3 13 ASN ** D3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D3 104 GLN ** D3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3 104 GLN ** F3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F3 104 GLN ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 84 ASN ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D4 84 ASN ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 77 GLN ** A5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN A5 320 GLN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 135 ASN ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 77 GLN ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN D5 66 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN E5 364 ASN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H5 66 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H5 135 ASN ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 77 GLN ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN J5 66 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 11 GLN ** K5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN ** L5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L5 135 ASN ** B6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 96 GLN ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7804 moved from start: 0.2002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 98910 Z= 0.218 Angle : 0.603 10.221 134508 Z= 0.319 Chirality : 0.045 0.380 15750 Planarity : 0.004 0.061 17598 Dihedral : 5.350 34.759 13514 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.79 % Favored : 92.21 % Rotamer: Outliers : 3.14 % Allowed : 15.81 % Favored : 81.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.07), residues: 12480 helix: 0.26 (0.09), residues: 3408 sheet: -1.05 (0.10), residues: 2598 loop : -2.00 (0.07), residues: 6474 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRPC4 72 HIS 0.004 0.001 HISA1 22 PHE 0.016 0.001 PHEA4 103 TYR 0.034 0.002 TYRD2 121 ARG 0.012 0.001 ARGK5 45 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3011 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2669 time to evaluate : 8.148 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 9 ASN cc_start: 0.6565 (m110) cc_final: 0.6096 (m110) REVERT: B1 9 ASN cc_start: 0.6461 (m110) cc_final: 0.6115 (m110) REVERT: C1 9 ASN cc_start: 0.6637 (m110) cc_final: 0.6300 (m110) REVERT: D1 9 ASN cc_start: 0.6624 (m110) cc_final: 0.6332 (m110) REVERT: D1 64 MET cc_start: 0.8398 (mtt) cc_final: 0.8131 (mtp) REVERT: E1 91 MET cc_start: 0.8783 (mtp) cc_final: 0.8478 (mtm) REVERT: E1 137 ARG cc_start: 0.7661 (tpt170) cc_final: 0.7374 (ttp80) REVERT: F1 73 LYS cc_start: 0.8015 (ttpp) cc_final: 0.7812 (tttm) REVERT: F1 91 MET cc_start: 0.8828 (mtp) cc_final: 0.8570 (mtm) REVERT: F1 141 GLU cc_start: 0.7345 (tt0) cc_final: 0.7117 (tt0) REVERT: A2 131 LYS cc_start: 0.8276 (tmtt) cc_final: 0.7860 (tttp) REVERT: A2 157 ARG cc_start: 0.6402 (mtm-85) cc_final: 0.6014 (mtp85) REVERT: A2 166 GLN cc_start: 0.6783 (mt0) cc_final: 0.6257 (tp40) REVERT: B2 38 ASP cc_start: 0.7940 (m-30) cc_final: 0.7728 (m-30) REVERT: B2 123 LYS cc_start: 0.8602 (ptmm) cc_final: 0.8401 (ptmm) REVERT: B2 166 GLN cc_start: 0.6874 (mt0) cc_final: 0.6635 (tp40) REVERT: C2 131 LYS cc_start: 0.8184 (tmtt) cc_final: 0.7721 (tttp) REVERT: C2 157 ARG cc_start: 0.6150 (mtm-85) cc_final: 0.5720 (mtp85) REVERT: D2 8 TYR cc_start: 0.7984 (m-80) cc_final: 0.7693 (m-80) REVERT: D2 14 LYS cc_start: 0.8743 (mtpt) cc_final: 0.8528 (mtmt) REVERT: D2 131 LYS cc_start: 0.8259 (tmtt) cc_final: 0.7844 (tttp) REVERT: D2 157 ARG cc_start: 0.6301 (mtm-85) cc_final: 0.5884 (mtp85) REVERT: D2 166 GLN cc_start: 0.6961 (mt0) cc_final: 0.6358 (tp40) REVERT: E2 66 LEU cc_start: 0.8004 (tp) cc_final: 0.7633 (tt) REVERT: F2 8 TYR cc_start: 0.8097 (m-80) cc_final: 0.7797 (m-80) REVERT: F2 131 LYS cc_start: 0.8217 (tmtt) cc_final: 0.7778 (tttp) REVERT: F2 166 GLN cc_start: 0.6570 (OUTLIER) cc_final: 0.6071 (tp40) REVERT: A3 15 LYS cc_start: 0.8930 (tttm) cc_final: 0.8554 (tttm) REVERT: A3 59 GLU cc_start: 0.8163 (tp30) cc_final: 0.7538 (tp30) REVERT: A3 223 SER cc_start: 0.9359 (t) cc_final: 0.9112 (t) REVERT: B3 7 MET cc_start: 0.8236 (tpp) cc_final: 0.7810 (tpp) REVERT: B3 59 GLU cc_start: 0.8192 (tp30) cc_final: 0.7716 (tp30) REVERT: B3 66 GLU cc_start: 0.7280 (pt0) cc_final: 0.7011 (pt0) REVERT: B3 223 SER cc_start: 0.9300 (t) cc_final: 0.9058 (t) REVERT: C3 66 GLU cc_start: 0.7272 (pt0) cc_final: 0.7040 (pt0) REVERT: C3 141 ASN cc_start: 0.8114 (p0) cc_final: 0.7883 (p0) REVERT: C3 149 LYS cc_start: 0.7036 (mttp) cc_final: 0.6711 (mttp) REVERT: C3 209 THR cc_start: 0.8298 (p) cc_final: 0.8085 (p) REVERT: C3 223 SER cc_start: 0.9392 (t) cc_final: 0.9164 (t) REVERT: D3 59 GLU cc_start: 0.8178 (tp30) cc_final: 0.7477 (tp30) REVERT: D3 148 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7541 (tp30) REVERT: D3 223 SER cc_start: 0.9317 (t) cc_final: 0.9057 (t) REVERT: E3 7 MET cc_start: 0.8249 (tpp) cc_final: 0.7797 (tpp) REVERT: E3 59 GLU cc_start: 0.8206 (tp30) cc_final: 0.7812 (tp30) REVERT: E3 223 SER cc_start: 0.9234 (t) cc_final: 0.8989 (t) REVERT: E3 240 GLU cc_start: 0.6931 (tt0) cc_final: 0.6673 (tt0) REVERT: F3 126 GLU cc_start: 0.8465 (tm-30) cc_final: 0.8236 (tm-30) REVERT: F3 223 SER cc_start: 0.9372 (t) cc_final: 0.9116 (t) REVERT: A4 72 TRP cc_start: 0.7854 (p90) cc_final: 0.7010 (p90) REVERT: A4 86 MET cc_start: 0.8987 (tpt) cc_final: 0.8669 (tpt) REVERT: A4 108 GLU cc_start: 0.8761 (tt0) cc_final: 0.8323 (tt0) REVERT: A4 115 VAL cc_start: 0.8410 (p) cc_final: 0.8177 (m) REVERT: B4 83 ASN cc_start: 0.7916 (m-40) cc_final: 0.7318 (m-40) REVERT: B4 100 GLN cc_start: 0.8068 (pt0) cc_final: 0.7865 (pt0) REVERT: C4 83 ASN cc_start: 0.7719 (m-40) cc_final: 0.7139 (m-40) REVERT: C4 92 ASP cc_start: 0.8772 (p0) cc_final: 0.8491 (p0) REVERT: C4 115 VAL cc_start: 0.8509 (p) cc_final: 0.8303 (m) REVERT: D4 83 ASN cc_start: 0.7698 (m-40) cc_final: 0.7110 (m-40) REVERT: D4 86 MET cc_start: 0.8953 (tpt) cc_final: 0.8641 (tpt) REVERT: D4 108 GLU cc_start: 0.8640 (tt0) cc_final: 0.8226 (tt0) REVERT: D4 115 VAL cc_start: 0.8427 (p) cc_final: 0.8191 (m) REVERT: E4 21 ARG cc_start: 0.7928 (mtt90) cc_final: 0.7702 (mtt-85) REVERT: E4 36 MET cc_start: 0.7542 (ptp) cc_final: 0.7336 (ptp) REVERT: E4 72 TRP cc_start: 0.7943 (p90) cc_final: 0.7171 (p90) REVERT: E4 83 ASN cc_start: 0.7778 (m-40) cc_final: 0.7152 (m-40) REVERT: F4 83 ASN cc_start: 0.7813 (m-40) cc_final: 0.7215 (m-40) REVERT: F4 86 MET cc_start: 0.8863 (tpt) cc_final: 0.8290 (tpt) REVERT: A5 7 GLU cc_start: 0.8372 (pt0) cc_final: 0.8135 (mp0) REVERT: A5 68 ASP cc_start: 0.8156 (t0) cc_final: 0.7904 (t70) REVERT: A5 178 GLU cc_start: 0.7506 (pm20) cc_final: 0.6901 (pm20) REVERT: A5 238 ILE cc_start: 0.6250 (tp) cc_final: 0.5832 (tp) REVERT: A5 257 GLU cc_start: 0.7184 (pp20) cc_final: 0.6888 (pp20) REVERT: A5 356 SER cc_start: 0.8058 (m) cc_final: 0.7851 (t) REVERT: B5 54 PHE cc_start: 0.8465 (t80) cc_final: 0.8091 (t80) REVERT: B5 252 MET cc_start: 0.7554 (ptm) cc_final: 0.7043 (ppp) REVERT: B5 328 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5922 (p0) REVERT: C5 67 LEU cc_start: 0.8789 (mm) cc_final: 0.8568 (mm) REVERT: C5 238 ILE cc_start: 0.6344 (tp) cc_final: 0.5951 (tp) REVERT: C5 257 GLU cc_start: 0.7272 (pp20) cc_final: 0.6959 (pp20) REVERT: C5 272 ARG cc_start: 0.7533 (tpt90) cc_final: 0.7080 (tpt90) REVERT: C5 303 ASN cc_start: 0.6858 (OUTLIER) cc_final: 0.6426 (t0) REVERT: C5 396 ASN cc_start: 0.7795 (m110) cc_final: 0.7530 (m110) REVERT: D5 42 ASP cc_start: 0.7767 (p0) cc_final: 0.7468 (p0) REVERT: D5 76 MET cc_start: 0.8298 (mmm) cc_final: 0.7794 (mmm) REVERT: D5 144 TRP cc_start: 0.8664 (m-90) cc_final: 0.8331 (m-90) REVERT: D5 180 GLU cc_start: 0.8356 (tt0) cc_final: 0.7932 (tt0) REVERT: D5 252 MET cc_start: 0.7449 (ptm) cc_final: 0.6977 (ppp) REVERT: D5 328 ASP cc_start: 0.6315 (OUTLIER) cc_final: 0.5960 (p0) REVERT: D5 381 ARG cc_start: 0.4991 (ptt90) cc_final: 0.4485 (ptp90) REVERT: E5 7 GLU cc_start: 0.8429 (pt0) cc_final: 0.8217 (mp0) REVERT: E5 45 ARG cc_start: 0.8303 (ttm170) cc_final: 0.7980 (ptm160) REVERT: E5 178 GLU cc_start: 0.7752 (pm20) cc_final: 0.7136 (pm20) REVERT: E5 321 LYS cc_start: 0.6690 (tptm) cc_final: 0.6428 (tptm) REVERT: F5 42 ASP cc_start: 0.7603 (p0) cc_final: 0.7220 (p0) REVERT: F5 180 GLU cc_start: 0.8279 (tt0) cc_final: 0.7883 (tt0) REVERT: G5 7 GLU cc_start: 0.8367 (pt0) cc_final: 0.8151 (mp0) REVERT: G5 68 ASP cc_start: 0.8152 (t0) cc_final: 0.7891 (t70) REVERT: G5 178 GLU cc_start: 0.7570 (pm20) cc_final: 0.6906 (pm20) REVERT: G5 238 ILE cc_start: 0.6235 (tp) cc_final: 0.5827 (tp) REVERT: G5 257 GLU cc_start: 0.7199 (pp20) cc_final: 0.6915 (pp20) REVERT: H5 54 PHE cc_start: 0.8455 (t80) cc_final: 0.8174 (t80) REVERT: H5 180 GLU cc_start: 0.8343 (tt0) cc_final: 0.7889 (tt0) REVERT: H5 252 MET cc_start: 0.7489 (ptm) cc_final: 0.6968 (ppp) REVERT: H5 328 ASP cc_start: 0.6076 (OUTLIER) cc_final: 0.5774 (p0) REVERT: I5 238 ILE cc_start: 0.6382 (tp) cc_final: 0.5999 (tp) REVERT: I5 272 ARG cc_start: 0.7563 (tpt90) cc_final: 0.7041 (tpt90) REVERT: J5 42 ASP cc_start: 0.7777 (p0) cc_final: 0.7466 (p0) REVERT: J5 76 MET cc_start: 0.8337 (mmm) cc_final: 0.8011 (mmm) REVERT: J5 90 PRO cc_start: 0.9165 (Cg_endo) cc_final: 0.8900 (Cg_exo) REVERT: J5 94 SER cc_start: 0.8494 (p) cc_final: 0.8287 (t) REVERT: J5 144 TRP cc_start: 0.8645 (m-90) cc_final: 0.8279 (m-90) REVERT: J5 180 GLU cc_start: 0.8385 (tt0) cc_final: 0.8122 (tt0) REVERT: J5 218 GLN cc_start: 0.7481 (OUTLIER) cc_final: 0.6345 (tm-30) REVERT: J5 252 MET cc_start: 0.7842 (ptm) cc_final: 0.7574 (ppp) REVERT: J5 328 ASP cc_start: 0.6298 (OUTLIER) cc_final: 0.5945 (p0) REVERT: K5 49 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8305 (tp30) REVERT: K5 76 MET cc_start: 0.8112 (ttp) cc_final: 0.7895 (ttp) REVERT: K5 178 GLU cc_start: 0.7771 (pm20) cc_final: 0.7161 (pm20) REVERT: K5 180 GLU cc_start: 0.8364 (mp0) cc_final: 0.7923 (mp0) REVERT: K5 195 ASN cc_start: 0.7635 (p0) cc_final: 0.7412 (p0) REVERT: K5 257 GLU cc_start: 0.7382 (pp20) cc_final: 0.7109 (pp20) REVERT: K5 321 LYS cc_start: 0.6645 (OUTLIER) cc_final: 0.6008 (tptp) REVERT: L5 42 ASP cc_start: 0.7592 (p0) cc_final: 0.7241 (p0) REVERT: L5 180 GLU cc_start: 0.8272 (tt0) cc_final: 0.7857 (tt0) REVERT: L5 252 MET cc_start: 0.7409 (ptm) cc_final: 0.6938 (ppp) REVERT: L5 381 ARG cc_start: 0.6090 (OUTLIER) cc_final: 0.5296 (ttp80) REVERT: A6 149 GLU cc_start: 0.7494 (tp30) cc_final: 0.7136 (tp30) REVERT: A6 321 ASN cc_start: 0.9197 (m110) cc_final: 0.8961 (m110) REVERT: A6 327 GLN cc_start: 0.8183 (mt0) cc_final: 0.7896 (mt0) REVERT: B6 124 PHE cc_start: 0.7854 (m-10) cc_final: 0.7644 (m-10) REVERT: B6 149 GLU cc_start: 0.7342 (tp30) cc_final: 0.6990 (tp30) REVERT: B6 156 SER cc_start: 0.9215 (m) cc_final: 0.9013 (m) REVERT: B6 354 LEU cc_start: 0.8516 (tp) cc_final: 0.8194 (tp) REVERT: B6 360 GLU cc_start: 0.6965 (tt0) cc_final: 0.6664 (tm-30) REVERT: B6 361 GLN cc_start: 0.7326 (mt0) cc_final: 0.6937 (mt0) REVERT: C6 55 ASP cc_start: 0.8546 (OUTLIER) cc_final: 0.8008 (t0) REVERT: C6 156 SER cc_start: 0.9170 (m) cc_final: 0.8959 (m) REVERT: C6 165 GLU cc_start: 0.8230 (tm-30) cc_final: 0.8011 (tm-30) REVERT: C6 321 ASN cc_start: 0.9253 (m110) cc_final: 0.8906 (m110) REVERT: C6 450 GLN cc_start: 0.8632 (tm-30) cc_final: 0.8179 (tm-30) REVERT: D6 149 GLU cc_start: 0.7490 (tp30) cc_final: 0.7140 (tp30) REVERT: D6 165 GLU cc_start: 0.8175 (tm-30) cc_final: 0.7954 (tm-30) REVERT: D6 321 ASN cc_start: 0.9183 (m110) cc_final: 0.8960 (m110) REVERT: D6 327 GLN cc_start: 0.8174 (mt0) cc_final: 0.7877 (mt0) REVERT: D6 407 MET cc_start: 0.8560 (mmp) cc_final: 0.8204 (mmp) REVERT: E6 124 PHE cc_start: 0.7838 (m-10) cc_final: 0.7624 (m-10) REVERT: E6 149 GLU cc_start: 0.7346 (tp30) cc_final: 0.6982 (tp30) REVERT: E6 360 GLU cc_start: 0.7109 (tt0) cc_final: 0.6738 (tm-30) REVERT: E6 361 GLN cc_start: 0.7386 (mt0) cc_final: 0.6985 (mt0) REVERT: F6 55 ASP cc_start: 0.8543 (OUTLIER) cc_final: 0.7978 (t0) REVERT: F6 149 GLU cc_start: 0.7327 (tp30) cc_final: 0.6997 (tp30) REVERT: F6 156 SER cc_start: 0.9171 (m) cc_final: 0.8961 (m) REVERT: F6 165 GLU cc_start: 0.8252 (tm-30) cc_final: 0.8041 (tm-30) REVERT: F6 321 ASN cc_start: 0.9266 (m110) cc_final: 0.8913 (m110) REVERT: F6 407 MET cc_start: 0.8563 (mmp) cc_final: 0.8252 (mmp) REVERT: F6 450 GLN cc_start: 0.8636 (tm-30) cc_final: 0.8195 (tm-30) REVERT: B7 1 MET cc_start: 0.7555 (ptm) cc_final: 0.7342 (ptp) REVERT: B7 42 ASP cc_start: 0.8912 (t0) cc_final: 0.8676 (t0) REVERT: D7 1 MET cc_start: 0.7558 (ptm) cc_final: 0.7248 (ptp) REVERT: E7 1 MET cc_start: 0.7640 (ptm) cc_final: 0.7208 (ptp) outliers start: 342 outliers final: 240 residues processed: 2831 average time/residue: 0.8592 time to fit residues: 4251.2848 Evaluate side-chains 2699 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 2448 time to evaluate : 8.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 31 LEU Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 184 LEU Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 67 SER Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 184 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain F2 residue 166 GLN Chi-restraints excluded: chain F2 residue 185 ILE Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 235 SER Chi-restraints excluded: chain A3 residue 244 LEU Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 69 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 74 VAL Chi-restraints excluded: chain C3 residue 75 GLU Chi-restraints excluded: chain C3 residue 104 GLN Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 4 VAL Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 41 VAL Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 94 THR Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 148 GLU Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain E3 residue 244 LEU Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 104 GLN Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 63 SER Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 87 ASP Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 87 ASP Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 234 SER Chi-restraints excluded: chain A5 residue 287 THR Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 363 TYR Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain B5 residue 37 ASP Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 237 ASP Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 328 ASP Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 367 ASP Chi-restraints excluded: chain D5 residue 67 LEU Chi-restraints excluded: chain D5 residue 83 LEU Chi-restraints excluded: chain D5 residue 203 SER Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 328 ASP Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 363 TYR Chi-restraints excluded: chain E5 residue 367 ASP Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 58 SER Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 203 SER Chi-restraints excluded: chain F5 residue 237 ASP Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 234 SER Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 363 TYR Chi-restraints excluded: chain G5 residue 365 VAL Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 237 ASP Chi-restraints excluded: chain H5 residue 328 ASP Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 73 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 234 SER Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 287 THR Chi-restraints excluded: chain I5 residue 347 VAL Chi-restraints excluded: chain I5 residue 363 TYR Chi-restraints excluded: chain I5 residue 365 VAL Chi-restraints excluded: chain I5 residue 367 ASP Chi-restraints excluded: chain J5 residue 3 LEU Chi-restraints excluded: chain J5 residue 203 SER Chi-restraints excluded: chain J5 residue 218 GLN Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 328 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 283 SER Chi-restraints excluded: chain K5 residue 287 THR Chi-restraints excluded: chain K5 residue 321 LYS Chi-restraints excluded: chain K5 residue 363 TYR Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 45 ARG Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 203 SER Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain A6 residue 387 THR Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 318 SER Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 431 THR Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 135 GLU Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 340 ASP Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 107 THR Chi-restraints excluded: chain D6 residue 135 GLU Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 387 THR Chi-restraints excluded: chain E6 residue 60 SER Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 318 SER Chi-restraints excluded: chain E6 residue 387 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 407 MET Chi-restraints excluded: chain E6 residue 431 THR Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 135 GLU Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 340 ASP Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 99 LEU Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 1116 optimal weight: 0.9980 chunk 849 optimal weight: 4.9990 chunk 586 optimal weight: 0.7980 chunk 125 optimal weight: 3.9990 chunk 539 optimal weight: 8.9990 chunk 758 optimal weight: 10.0000 chunk 1133 optimal weight: 6.9990 chunk 1200 optimal weight: 8.9990 chunk 592 optimal weight: 9.9990 chunk 1074 optimal weight: 6.9990 chunk 323 optimal weight: 7.9990 overall best weight: 3.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 25 GLN A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1 25 GLN ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 35 ASN D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 46 ASN ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 46 ASN ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN ** F2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2 46 ASN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 104 GLN B3 104 GLN ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 13 ASN ** C3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3 104 GLN F3 13 ASN ** F3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 84 ASN ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4 84 ASN ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F4 84 ASN A5 13 ASN ** A5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 119 ASN ** A5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 13 ASN C5 119 ASN ** C5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** C5 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D5 135 ASN ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 119 ASN ** E5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F5 135 ASN G5 119 ASN ** G5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H5 66 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** I5 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J5 135 ASN ** K5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 119 ASN ** K5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN ** L5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L5 66 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B6 463 GLN C6 327 GLN E6 463 GLN ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 48 ASN ** B7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 96 GLN ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7905 moved from start: 0.1857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.081 98910 Z= 0.441 Angle : 0.698 10.262 134508 Z= 0.371 Chirality : 0.048 0.222 15750 Planarity : 0.005 0.072 17598 Dihedral : 5.593 26.836 13506 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 19.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.92 % Favored : 91.08 % Rotamer: Outliers : 5.12 % Allowed : 17.53 % Favored : 77.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.07), residues: 12480 helix: 0.13 (0.09), residues: 3426 sheet: -0.98 (0.10), residues: 2472 loop : -2.03 (0.07), residues: 6582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRPE4 72 HIS 0.005 0.001 HISC1 22 PHE 0.023 0.002 PHEF4 23 TYR 0.044 0.002 TYRA2 121 ARG 0.009 0.001 ARGG5 272 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3089 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 558 poor density : 2531 time to evaluate : 8.399 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 9 ASN cc_start: 0.6654 (m110) cc_final: 0.6258 (m110) REVERT: A1 137 ARG cc_start: 0.7757 (tpt170) cc_final: 0.7553 (tpt90) REVERT: B1 9 ASN cc_start: 0.6753 (m110) cc_final: 0.6364 (m110) REVERT: C1 9 ASN cc_start: 0.6999 (m110) cc_final: 0.6620 (m110) REVERT: D1 9 ASN cc_start: 0.6733 (m110) cc_final: 0.6370 (m110) REVERT: E1 137 ARG cc_start: 0.7763 (tpt170) cc_final: 0.7524 (tpt90) REVERT: A2 69 GLN cc_start: 0.8120 (tp40) cc_final: 0.7672 (tp40) REVERT: A2 131 LYS cc_start: 0.8351 (tmtt) cc_final: 0.8085 (tttp) REVERT: A2 157 ARG cc_start: 0.6343 (mtm-85) cc_final: 0.5918 (mtp85) REVERT: A2 166 GLN cc_start: 0.6850 (mt0) cc_final: 0.6266 (tp40) REVERT: B2 45 ASN cc_start: 0.8629 (t0) cc_final: 0.8289 (t0) REVERT: B2 69 GLN cc_start: 0.8341 (tp40) cc_final: 0.7883 (tp40) REVERT: B2 131 LYS cc_start: 0.8184 (tmtt) cc_final: 0.7894 (tttp) REVERT: B2 166 GLN cc_start: 0.6906 (mt0) cc_final: 0.6269 (tp40) REVERT: C2 131 LYS cc_start: 0.8230 (tmtt) cc_final: 0.7939 (tttp) REVERT: D2 14 LYS cc_start: 0.8983 (mtpt) cc_final: 0.8697 (mtpt) REVERT: D2 69 GLN cc_start: 0.8162 (tp40) cc_final: 0.7621 (tp40) REVERT: D2 131 LYS cc_start: 0.8361 (tmtt) cc_final: 0.8022 (tttp) REVERT: D2 157 ARG cc_start: 0.6312 (mtm-85) cc_final: 0.5898 (mtp85) REVERT: D2 166 GLN cc_start: 0.6983 (mt0) cc_final: 0.6406 (tp40) REVERT: E2 69 GLN cc_start: 0.8335 (tp40) cc_final: 0.7940 (tp40) REVERT: E2 131 LYS cc_start: 0.8172 (tmtt) cc_final: 0.7872 (tttp) REVERT: F2 14 LYS cc_start: 0.8911 (mtpt) cc_final: 0.8591 (mtmt) REVERT: F2 131 LYS cc_start: 0.8363 (tmtt) cc_final: 0.8095 (tttp) REVERT: A3 9 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.7975 (pp20) REVERT: A3 59 GLU cc_start: 0.8088 (tp30) cc_final: 0.7552 (tp30) REVERT: A3 223 SER cc_start: 0.9367 (t) cc_final: 0.9146 (t) REVERT: B3 9 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.8096 (pt0) REVERT: B3 223 SER cc_start: 0.9333 (t) cc_final: 0.9119 (t) REVERT: B3 240 GLU cc_start: 0.7011 (tt0) cc_final: 0.6775 (tt0) REVERT: C3 7 MET cc_start: 0.8083 (tpp) cc_final: 0.7602 (tpp) REVERT: C3 9 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.8006 (pp20) REVERT: C3 209 THR cc_start: 0.8342 (p) cc_final: 0.8134 (p) REVERT: C3 223 SER cc_start: 0.9391 (t) cc_final: 0.9181 (t) REVERT: D3 9 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.7971 (pp20) REVERT: D3 59 GLU cc_start: 0.8096 (tp30) cc_final: 0.7561 (tp30) REVERT: D3 86 ASP cc_start: 0.8521 (t0) cc_final: 0.8315 (t70) REVERT: D3 223 SER cc_start: 0.9357 (t) cc_final: 0.9127 (t) REVERT: E3 9 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7962 (pp20) REVERT: E3 59 GLU cc_start: 0.8121 (tp30) cc_final: 0.7740 (tp30) REVERT: E3 223 SER cc_start: 0.9273 (t) cc_final: 0.9036 (t) REVERT: E3 240 GLU cc_start: 0.6974 (tt0) cc_final: 0.6772 (tt0) REVERT: F3 9 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.7998 (pp20) REVERT: F3 223 SER cc_start: 0.9386 (t) cc_final: 0.9157 (t) REVERT: A4 59 LYS cc_start: 0.8586 (ttpp) cc_final: 0.8282 (ttpp) REVERT: A4 83 ASN cc_start: 0.8076 (m-40) cc_final: 0.7533 (m-40) REVERT: A4 108 GLU cc_start: 0.8811 (tt0) cc_final: 0.8540 (tt0) REVERT: A4 115 VAL cc_start: 0.8719 (p) cc_final: 0.8394 (m) REVERT: B4 83 ASN cc_start: 0.8107 (m-40) cc_final: 0.7518 (m-40) REVERT: B4 92 ASP cc_start: 0.8833 (p0) cc_final: 0.8588 (p0) REVERT: B4 100 GLN cc_start: 0.8102 (pt0) cc_final: 0.7859 (pt0) REVERT: C4 50 GLU cc_start: 0.7880 (tt0) cc_final: 0.7513 (tt0) REVERT: C4 83 ASN cc_start: 0.8099 (m-40) cc_final: 0.7523 (m-40) REVERT: C4 86 MET cc_start: 0.8805 (tpt) cc_final: 0.8559 (tpt) REVERT: C4 92 ASP cc_start: 0.8813 (p0) cc_final: 0.8478 (p0) REVERT: C4 108 GLU cc_start: 0.8709 (tt0) cc_final: 0.8401 (tt0) REVERT: C4 115 VAL cc_start: 0.8697 (p) cc_final: 0.8447 (m) REVERT: D4 59 LYS cc_start: 0.8594 (ttpp) cc_final: 0.8293 (ttpp) REVERT: D4 83 ASN cc_start: 0.8050 (m-40) cc_final: 0.7455 (m-40) REVERT: D4 108 GLU cc_start: 0.8803 (tt0) cc_final: 0.8417 (tt0) REVERT: D4 115 VAL cc_start: 0.8613 (p) cc_final: 0.8317 (m) REVERT: E4 72 TRP cc_start: 0.8087 (p90) cc_final: 0.7325 (p90) REVERT: E4 83 ASN cc_start: 0.8061 (m-40) cc_final: 0.7458 (m-40) REVERT: E4 92 ASP cc_start: 0.8821 (p0) cc_final: 0.8557 (p0) REVERT: F4 83 ASN cc_start: 0.8140 (m-40) cc_final: 0.7597 (m-40) REVERT: F4 92 ASP cc_start: 0.8918 (p0) cc_final: 0.8600 (p0) REVERT: A5 7 GLU cc_start: 0.8430 (pt0) cc_final: 0.8072 (mp0) REVERT: A5 68 ASP cc_start: 0.8178 (t0) cc_final: 0.7908 (t70) REVERT: A5 195 ASN cc_start: 0.7858 (p0) cc_final: 0.7652 (p0) REVERT: A5 238 ILE cc_start: 0.6301 (tp) cc_final: 0.5876 (tp) REVERT: B5 108 LEU cc_start: 0.2123 (OUTLIER) cc_final: 0.1891 (mm) REVERT: B5 112 TYR cc_start: 0.6609 (OUTLIER) cc_final: 0.5808 (t80) REVERT: B5 252 MET cc_start: 0.7491 (ptm) cc_final: 0.6983 (ppp) REVERT: C5 67 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8782 (mm) REVERT: C5 78 GLN cc_start: 0.8794 (OUTLIER) cc_final: 0.8366 (tp40) REVERT: C5 180 GLU cc_start: 0.8570 (mp0) cc_final: 0.8142 (mp0) REVERT: C5 238 ILE cc_start: 0.6403 (tp) cc_final: 0.6010 (tp) REVERT: C5 257 GLU cc_start: 0.7337 (pp20) cc_final: 0.6942 (pp20) REVERT: C5 396 ASN cc_start: 0.7847 (m110) cc_final: 0.7570 (m110) REVERT: D5 42 ASP cc_start: 0.7884 (p0) cc_final: 0.7539 (p0) REVERT: D5 76 MET cc_start: 0.8368 (mmm) cc_final: 0.7664 (mmm) REVERT: D5 144 TRP cc_start: 0.8660 (m-90) cc_final: 0.8441 (m-90) REVERT: D5 180 GLU cc_start: 0.8404 (tt0) cc_final: 0.7946 (tt0) REVERT: D5 328 ASP cc_start: 0.6248 (OUTLIER) cc_final: 0.5957 (p0) REVERT: D5 381 ARG cc_start: 0.5119 (ptt90) cc_final: 0.4886 (ptp90) REVERT: E5 7 GLU cc_start: 0.8474 (pt0) cc_final: 0.8132 (mp0) REVERT: E5 76 MET cc_start: 0.8086 (ttp) cc_final: 0.7853 (ttp) REVERT: E5 78 GLN cc_start: 0.8322 (mm-40) cc_final: 0.7809 (tm-30) REVERT: E5 102 MET cc_start: 0.8745 (mmm) cc_final: 0.8144 (mmm) REVERT: E5 178 GLU cc_start: 0.7940 (pm20) cc_final: 0.7201 (pm20) REVERT: E5 257 GLU cc_start: 0.7637 (pp20) cc_final: 0.7278 (pp20) REVERT: E5 321 LYS cc_start: 0.6698 (tptm) cc_final: 0.6430 (tptm) REVERT: F5 42 ASP cc_start: 0.7801 (p0) cc_final: 0.7435 (p0) REVERT: F5 76 MET cc_start: 0.8131 (mmm) cc_final: 0.7761 (mmm) REVERT: F5 180 GLU cc_start: 0.8430 (tt0) cc_final: 0.8019 (tt0) REVERT: F5 252 MET cc_start: 0.7617 (ptm) cc_final: 0.7102 (ppp) REVERT: G5 7 GLU cc_start: 0.8433 (pt0) cc_final: 0.8086 (mp0) REVERT: G5 68 ASP cc_start: 0.8165 (t0) cc_final: 0.7925 (t70) REVERT: G5 180 GLU cc_start: 0.8559 (mp0) cc_final: 0.7886 (mp0) REVERT: G5 195 ASN cc_start: 0.7837 (p0) cc_final: 0.7618 (p0) REVERT: G5 238 ILE cc_start: 0.6297 (tp) cc_final: 0.5872 (tp) REVERT: H5 108 LEU cc_start: 0.2141 (OUTLIER) cc_final: 0.1908 (mm) REVERT: H5 112 TYR cc_start: 0.6608 (OUTLIER) cc_final: 0.5817 (t80) REVERT: H5 180 GLU cc_start: 0.8488 (tt0) cc_final: 0.8016 (tt0) REVERT: H5 252 MET cc_start: 0.7455 (ptm) cc_final: 0.6935 (ppp) REVERT: I5 238 ILE cc_start: 0.6436 (tp) cc_final: 0.6031 (tp) REVERT: J5 42 ASP cc_start: 0.7891 (p0) cc_final: 0.7539 (p0) REVERT: J5 76 MET cc_start: 0.8396 (mmm) cc_final: 0.7750 (mmm) REVERT: J5 94 SER cc_start: 0.8644 (p) cc_final: 0.8338 (t) REVERT: J5 144 TRP cc_start: 0.8658 (m-90) cc_final: 0.8439 (m-90) REVERT: J5 328 ASP cc_start: 0.6256 (OUTLIER) cc_final: 0.5973 (p0) REVERT: K5 78 GLN cc_start: 0.8381 (mm-40) cc_final: 0.7882 (tm-30) REVERT: K5 178 GLU cc_start: 0.7893 (pm20) cc_final: 0.7137 (pm20) REVERT: K5 195 ASN cc_start: 0.7681 (p0) cc_final: 0.7444 (p0) REVERT: K5 257 GLU cc_start: 0.7616 (pp20) cc_final: 0.7269 (pp20) REVERT: K5 272 ARG cc_start: 0.7643 (tpt90) cc_final: 0.7429 (tpt90) REVERT: K5 321 LYS cc_start: 0.6560 (OUTLIER) cc_final: 0.5679 (tptp) REVERT: L5 42 ASP cc_start: 0.7798 (p0) cc_final: 0.7445 (p0) REVERT: L5 76 MET cc_start: 0.8154 (mmm) cc_final: 0.7781 (mmm) REVERT: L5 180 GLU cc_start: 0.8417 (tt0) cc_final: 0.7982 (tt0) REVERT: L5 207 LYS cc_start: 0.8195 (OUTLIER) cc_final: 0.7791 (mtmm) REVERT: L5 321 LYS cc_start: 0.7122 (pttt) cc_final: 0.5542 (tttm) REVERT: L5 381 ARG cc_start: 0.6354 (OUTLIER) cc_final: 0.6043 (mtm110) REVERT: A6 149 GLU cc_start: 0.7561 (tp30) cc_final: 0.7178 (tp30) REVERT: A6 321 ASN cc_start: 0.9286 (m110) cc_final: 0.9046 (m110) REVERT: A6 327 GLN cc_start: 0.8324 (mt0) cc_final: 0.7883 (mt0) REVERT: A6 424 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7499 (t0) REVERT: A6 450 GLN cc_start: 0.8665 (tm-30) cc_final: 0.8175 (tm-30) REVERT: B6 149 GLU cc_start: 0.7341 (tp30) cc_final: 0.6963 (tp30) REVERT: B6 361 GLN cc_start: 0.7366 (mt0) cc_final: 0.7117 (mt0) REVERT: C6 55 ASP cc_start: 0.8505 (OUTLIER) cc_final: 0.7905 (t0) REVERT: C6 149 GLU cc_start: 0.7353 (tp30) cc_final: 0.7067 (tp30) REVERT: C6 156 SER cc_start: 0.9198 (m) cc_final: 0.8897 (t) REVERT: C6 165 GLU cc_start: 0.8293 (tm-30) cc_final: 0.8089 (tm-30) REVERT: C6 321 ASN cc_start: 0.9330 (m110) cc_final: 0.8942 (m110) REVERT: C6 450 GLN cc_start: 0.8707 (tm-30) cc_final: 0.8288 (tm-30) REVERT: D6 149 GLU cc_start: 0.7554 (tp30) cc_final: 0.7184 (tp30) REVERT: D6 321 ASN cc_start: 0.9270 (m110) cc_final: 0.9005 (m-40) REVERT: D6 327 GLN cc_start: 0.8324 (mt0) cc_final: 0.7877 (mt0) REVERT: D6 424 ASN cc_start: 0.8046 (OUTLIER) cc_final: 0.7522 (t0) REVERT: D6 450 GLN cc_start: 0.8663 (tm-30) cc_final: 0.8176 (tm-30) REVERT: E6 149 GLU cc_start: 0.7354 (tp30) cc_final: 0.6979 (tp30) REVERT: E6 361 GLN cc_start: 0.7393 (mt0) cc_final: 0.6955 (mt0) REVERT: F6 55 ASP cc_start: 0.8517 (OUTLIER) cc_final: 0.7920 (t0) REVERT: F6 149 GLU cc_start: 0.7414 (tp30) cc_final: 0.7063 (tp30) REVERT: F6 156 SER cc_start: 0.9201 (m) cc_final: 0.8896 (t) REVERT: F6 165 GLU cc_start: 0.8309 (tm-30) cc_final: 0.8103 (tm-30) REVERT: F6 321 ASN cc_start: 0.9333 (m110) cc_final: 0.8981 (m110) REVERT: F6 360 GLU cc_start: 0.7241 (tt0) cc_final: 0.6830 (tm-30) REVERT: F6 450 GLN cc_start: 0.8721 (tm-30) cc_final: 0.8311 (tm-30) REVERT: C7 47 MET cc_start: 0.7888 (mmm) cc_final: 0.7196 (mmm) REVERT: E7 1 MET cc_start: 0.7705 (ptm) cc_final: 0.7292 (ptp) outliers start: 558 outliers final: 408 residues processed: 2820 average time/residue: 0.8891 time to fit residues: 4407.6910 Evaluate side-chains 2843 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 2414 time to evaluate : 8.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain B1 residue 129 SER Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain C1 residue 129 SER Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain E1 residue 9 ASN Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 35 THR Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 110 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain A2 residue 184 LEU Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain B2 residue 185 ILE Chi-restraints excluded: chain C2 residue 35 THR Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 35 THR Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 170 LEU Chi-restraints excluded: chain D2 residue 184 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 67 SER Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 185 ILE Chi-restraints excluded: chain F2 residue 35 THR Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 184 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 27 LEU Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 94 THR Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain A3 residue 213 SER Chi-restraints excluded: chain A3 residue 235 SER Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 94 THR Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 164 THR Chi-restraints excluded: chain B3 residue 182 ILE Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain B3 residue 238 THR Chi-restraints excluded: chain C3 residue 9 GLU Chi-restraints excluded: chain C3 residue 27 LEU Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 62 THR Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 74 VAL Chi-restraints excluded: chain C3 residue 75 GLU Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 235 SER Chi-restraints excluded: chain C3 residue 238 THR Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 27 LEU Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 69 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 94 THR Chi-restraints excluded: chain D3 residue 105 ILE Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 164 THR Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 62 THR Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 94 THR Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 148 GLU Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain E3 residue 164 THR Chi-restraints excluded: chain E3 residue 182 ILE Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain E3 residue 238 THR Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 9 GLU Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain A4 residue 8 THR Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 63 SER Chi-restraints excluded: chain A4 residue 105 THR Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain A4 residue 116 ASP Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 20 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 42 VAL Chi-restraints excluded: chain B4 residue 63 SER Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 8 THR Chi-restraints excluded: chain C4 residue 20 SER Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 41 VAL Chi-restraints excluded: chain C4 residue 63 SER Chi-restraints excluded: chain C4 residue 87 ASP Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 42 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 87 ASP Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 48 ASP Chi-restraints excluded: chain E4 residue 63 SER Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 41 VAL Chi-restraints excluded: chain F4 residue 63 SER Chi-restraints excluded: chain F4 residue 87 ASP Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 140 LEU Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 287 THR Chi-restraints excluded: chain A5 residue 329 THR Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain A5 residue 394 THR Chi-restraints excluded: chain B5 residue 3 LEU Chi-restraints excluded: chain B5 residue 37 ASP Chi-restraints excluded: chain B5 residue 40 SER Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 108 LEU Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 200 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 237 ASP Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 322 VAL Chi-restraints excluded: chain B5 residue 337 SER Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain B5 residue 397 VAL Chi-restraints excluded: chain C5 residue 39 GLU Chi-restraints excluded: chain C5 residue 67 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 78 GLN Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 140 LEU Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 159 THR Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 329 THR Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 366 THR Chi-restraints excluded: chain C5 residue 367 ASP Chi-restraints excluded: chain D5 residue 37 ASP Chi-restraints excluded: chain D5 residue 83 LEU Chi-restraints excluded: chain D5 residue 140 LEU Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 203 SER Chi-restraints excluded: chain D5 residue 233 SER Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 322 VAL Chi-restraints excluded: chain D5 residue 328 ASP Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 283 SER Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 329 THR Chi-restraints excluded: chain E5 residue 366 THR Chi-restraints excluded: chain E5 residue 367 ASP Chi-restraints excluded: chain F5 residue 58 SER Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 203 SER Chi-restraints excluded: chain F5 residue 237 ASP Chi-restraints excluded: chain F5 residue 287 THR Chi-restraints excluded: chain F5 residue 322 VAL Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain G5 residue 40 SER Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 140 LEU Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 329 THR Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain G5 residue 394 THR Chi-restraints excluded: chain H5 residue 3 LEU Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 58 SER Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 108 LEU Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 233 SER Chi-restraints excluded: chain H5 residue 237 ASP Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 337 SER Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain H5 residue 397 VAL Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 73 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 140 LEU Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 159 THR Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 287 THR Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain I5 residue 329 THR Chi-restraints excluded: chain I5 residue 347 VAL Chi-restraints excluded: chain I5 residue 367 ASP Chi-restraints excluded: chain J5 residue 1 MET Chi-restraints excluded: chain J5 residue 3 LEU Chi-restraints excluded: chain J5 residue 37 ASP Chi-restraints excluded: chain J5 residue 140 LEU Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 203 SER Chi-restraints excluded: chain J5 residue 218 GLN Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 322 VAL Chi-restraints excluded: chain J5 residue 328 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 283 SER Chi-restraints excluded: chain K5 residue 287 THR Chi-restraints excluded: chain K5 residue 321 LYS Chi-restraints excluded: chain K5 residue 329 THR Chi-restraints excluded: chain K5 residue 347 VAL Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 58 SER Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 203 SER Chi-restraints excluded: chain L5 residue 207 LYS Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 287 THR Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 337 SER Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain A6 residue 8 ILE Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 325 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain A6 residue 387 THR Chi-restraints excluded: chain A6 residue 424 ASN Chi-restraints excluded: chain A6 residue 457 ILE Chi-restraints excluded: chain A6 residue 464 THR Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 195 ILE Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 387 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 407 MET Chi-restraints excluded: chain B6 residue 431 THR Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain B6 residue 448 ILE Chi-restraints excluded: chain B6 residue 457 ILE Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 144 VAL Chi-restraints excluded: chain C6 residue 195 ILE Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 340 ASP Chi-restraints excluded: chain C6 residue 387 THR Chi-restraints excluded: chain C6 residue 393 LEU Chi-restraints excluded: chain C6 residue 424 ASN Chi-restraints excluded: chain C6 residue 448 ILE Chi-restraints excluded: chain C6 residue 457 ILE Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 107 THR Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 325 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 387 THR Chi-restraints excluded: chain D6 residue 424 ASN Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 60 SER Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 195 ILE Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 387 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 407 MET Chi-restraints excluded: chain E6 residue 431 THR Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain E6 residue 448 ILE Chi-restraints excluded: chain E6 residue 457 ILE Chi-restraints excluded: chain F6 residue 8 ILE Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 195 ILE Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 340 ASP Chi-restraints excluded: chain F6 residue 387 THR Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain F6 residue 424 ASN Chi-restraints excluded: chain F6 residue 457 ILE Chi-restraints excluded: chain A7 residue 7 ASP Chi-restraints excluded: chain A7 residue 62 THR Chi-restraints excluded: chain A7 residue 80 VAL Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 99 LEU Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain E7 residue 105 ILE Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 51 ILE Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 999 optimal weight: 5.9990 chunk 681 optimal weight: 0.5980 chunk 17 optimal weight: 0.9990 chunk 893 optimal weight: 1.9990 chunk 495 optimal weight: 6.9990 chunk 1024 optimal weight: 2.9990 chunk 829 optimal weight: 9.9990 chunk 1 optimal weight: 2.9990 chunk 613 optimal weight: 7.9990 chunk 1077 optimal weight: 0.9990 chunk 302 optimal weight: 10.0000 overall best weight: 1.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 25 GLN A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 15 GLN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 46 ASN ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 15 GLN E2 46 ASN ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN ** F2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 104 GLN B3 104 GLN ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F3 104 GLN ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 38 GLN ** A5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN B5 66 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN C5 364 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN F5 13 ASN F5 66 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN H5 13 ASN H5 66 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 38 GLN ** I5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 250 HIS I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN K5 364 ASN L5 13 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 321 ASN ** B6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E6 463 GLN ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 48 ASN ** B7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F7 48 ASN ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.2181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 98910 Z= 0.253 Angle : 0.608 11.524 134508 Z= 0.322 Chirality : 0.045 0.207 15750 Planarity : 0.004 0.054 17598 Dihedral : 5.299 24.930 13506 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 17.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 4.42 % Allowed : 19.92 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.07), residues: 12480 helix: 0.29 (0.09), residues: 3444 sheet: -0.92 (0.10), residues: 2574 loop : -1.94 (0.07), residues: 6462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRPB4 72 HIS 0.004 0.001 HISE1 59 PHE 0.016 0.001 PHEB4 103 TYR 0.045 0.002 TYRA2 121 ARG 0.011 0.000 ARGL5 45 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3086 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 482 poor density : 2604 time to evaluate : 8.234 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 9 ASN cc_start: 0.6445 (m110) cc_final: 0.6037 (m110) REVERT: D1 9 ASN cc_start: 0.6610 (m110) cc_final: 0.6232 (m110) REVERT: E1 137 ARG cc_start: 0.7671 (tpt170) cc_final: 0.7453 (tpt90) REVERT: A2 131 LYS cc_start: 0.8315 (tmtt) cc_final: 0.8024 (tttp) REVERT: A2 157 ARG cc_start: 0.6280 (mtm-85) cc_final: 0.5840 (mtp85) REVERT: A2 166 GLN cc_start: 0.6813 (mt0) cc_final: 0.6362 (tp40) REVERT: B2 66 LEU cc_start: 0.7853 (tp) cc_final: 0.7572 (tp) REVERT: B2 166 GLN cc_start: 0.6931 (mt0) cc_final: 0.6672 (tp40) REVERT: C2 3 ASP cc_start: 0.8066 (m-30) cc_final: 0.7816 (m-30) REVERT: C2 131 LYS cc_start: 0.8324 (tmtt) cc_final: 0.8076 (tttp) REVERT: D2 14 LYS cc_start: 0.8840 (mtpt) cc_final: 0.8147 (mtmm) REVERT: D2 131 LYS cc_start: 0.8301 (tmtt) cc_final: 0.8048 (tttp) REVERT: D2 157 ARG cc_start: 0.6249 (mtm-85) cc_final: 0.5819 (mtp85) REVERT: E2 180 GLU cc_start: 0.8212 (tt0) cc_final: 0.7989 (tt0) REVERT: F2 131 LYS cc_start: 0.8332 (tmtt) cc_final: 0.8013 (tttp) REVERT: F2 166 GLN cc_start: 0.6554 (mt0) cc_final: 0.6188 (tp40) REVERT: A3 9 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7896 (pp20) REVERT: A3 15 LYS cc_start: 0.8922 (tttm) cc_final: 0.8548 (tttm) REVERT: B3 7 MET cc_start: 0.8261 (tpp) cc_final: 0.7716 (tpp) REVERT: B3 9 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7891 (pt0) REVERT: B3 59 GLU cc_start: 0.8175 (tp30) cc_final: 0.7675 (tp30) REVERT: B3 66 GLU cc_start: 0.7261 (pt0) cc_final: 0.7016 (pt0) REVERT: B3 223 SER cc_start: 0.9328 (t) cc_final: 0.9103 (t) REVERT: C3 7 MET cc_start: 0.8037 (tpp) cc_final: 0.7490 (tpp) REVERT: C3 66 GLU cc_start: 0.7266 (pt0) cc_final: 0.7026 (pt0) REVERT: C3 209 THR cc_start: 0.8291 (p) cc_final: 0.8083 (p) REVERT: C3 223 SER cc_start: 0.9372 (t) cc_final: 0.9146 (t) REVERT: D3 9 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7912 (pp20) REVERT: D3 15 LYS cc_start: 0.8998 (tttm) cc_final: 0.8582 (tttm) REVERT: E3 7 MET cc_start: 0.8265 (tpp) cc_final: 0.7700 (tpp) REVERT: E3 9 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7910 (pp20) REVERT: E3 59 GLU cc_start: 0.8147 (tp30) cc_final: 0.7730 (tp30) REVERT: E3 223 SER cc_start: 0.9181 (t) cc_final: 0.8954 (t) REVERT: F3 9 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7931 (pp20) REVERT: F3 223 SER cc_start: 0.9384 (t) cc_final: 0.9149 (t) REVERT: A4 59 LYS cc_start: 0.8545 (ttpp) cc_final: 0.8252 (ttpp) REVERT: A4 72 TRP cc_start: 0.7954 (p90) cc_final: 0.7042 (p90) REVERT: A4 115 VAL cc_start: 0.8629 (p) cc_final: 0.8327 (m) REVERT: B4 83 ASN cc_start: 0.7882 (m-40) cc_final: 0.7281 (m-40) REVERT: B4 92 ASP cc_start: 0.8781 (p0) cc_final: 0.8569 (p0) REVERT: C4 72 TRP cc_start: 0.8037 (p90) cc_final: 0.7126 (p90) REVERT: C4 83 ASN cc_start: 0.7824 (m-40) cc_final: 0.7227 (m-40) REVERT: C4 92 ASP cc_start: 0.8733 (p0) cc_final: 0.8387 (p0) REVERT: C4 108 GLU cc_start: 0.8734 (tt0) cc_final: 0.8445 (tt0) REVERT: C4 115 VAL cc_start: 0.8637 (p) cc_final: 0.8384 (m) REVERT: D4 1 MET cc_start: 0.7363 (ttm) cc_final: 0.7106 (ttm) REVERT: D4 59 LYS cc_start: 0.8556 (ttpp) cc_final: 0.8239 (ttpp) REVERT: D4 72 TRP cc_start: 0.7944 (p90) cc_final: 0.7035 (p90) REVERT: D4 83 ASN cc_start: 0.7813 (m-40) cc_final: 0.7230 (m-40) REVERT: D4 100 GLN cc_start: 0.8153 (pt0) cc_final: 0.7802 (pt0) REVERT: D4 108 GLU cc_start: 0.8752 (tt0) cc_final: 0.8353 (tt0) REVERT: D4 115 VAL cc_start: 0.8547 (p) cc_final: 0.8265 (m) REVERT: E4 83 ASN cc_start: 0.7760 (m-40) cc_final: 0.7144 (m-40) REVERT: E4 92 ASP cc_start: 0.8808 (p0) cc_final: 0.8564 (p0) REVERT: E4 100 GLN cc_start: 0.8137 (pt0) cc_final: 0.7807 (pt0) REVERT: F4 25 VAL cc_start: 0.8936 (t) cc_final: 0.8710 (m) REVERT: F4 72 TRP cc_start: 0.7997 (p90) cc_final: 0.7040 (p90) REVERT: F4 83 ASN cc_start: 0.7786 (m-40) cc_final: 0.7203 (m-40) REVERT: F4 86 MET cc_start: 0.8936 (tpt) cc_final: 0.8337 (tpt) REVERT: F4 92 ASP cc_start: 0.8856 (p0) cc_final: 0.8545 (p0) REVERT: A5 7 GLU cc_start: 0.8352 (pt0) cc_final: 0.8067 (mp0) REVERT: A5 38 GLN cc_start: 0.8390 (OUTLIER) cc_final: 0.8188 (tm-30) REVERT: A5 68 ASP cc_start: 0.8252 (t0) cc_final: 0.7984 (t70) REVERT: A5 238 ILE cc_start: 0.6235 (tp) cc_final: 0.5805 (tp) REVERT: B5 54 PHE cc_start: 0.8443 (t80) cc_final: 0.8061 (t80) REVERT: B5 112 TYR cc_start: 0.6448 (OUTLIER) cc_final: 0.5693 (t80) REVERT: B5 180 GLU cc_start: 0.8392 (tt0) cc_final: 0.8028 (tt0) REVERT: B5 250 HIS cc_start: 0.7090 (m-70) cc_final: 0.6867 (m-70) REVERT: B5 252 MET cc_start: 0.7406 (ptm) cc_final: 0.6996 (ppp) REVERT: C5 67 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8729 (mm) REVERT: C5 78 GLN cc_start: 0.8667 (OUTLIER) cc_final: 0.8286 (tp40) REVERT: C5 238 ILE cc_start: 0.6369 (tp) cc_final: 0.5971 (tp) REVERT: C5 257 GLU cc_start: 0.7254 (pp20) cc_final: 0.7033 (pp20) REVERT: C5 272 ARG cc_start: 0.7566 (tpt90) cc_final: 0.7107 (tpt90) REVERT: C5 364 ASN cc_start: 0.5920 (OUTLIER) cc_final: 0.5693 (m-40) REVERT: D5 42 ASP cc_start: 0.7823 (p0) cc_final: 0.7460 (p0) REVERT: D5 76 MET cc_start: 0.8387 (mmm) cc_final: 0.7593 (mmm) REVERT: D5 180 GLU cc_start: 0.8358 (tt0) cc_final: 0.7939 (tt0) REVERT: D5 252 MET cc_start: 0.7529 (ptm) cc_final: 0.7146 (tmm) REVERT: D5 328 ASP cc_start: 0.6152 (OUTLIER) cc_final: 0.5812 (p0) REVERT: D5 381 ARG cc_start: 0.4912 (ptt90) cc_final: 0.4595 (ptp90) REVERT: E5 7 GLU cc_start: 0.8391 (pt0) cc_final: 0.8103 (mp0) REVERT: E5 45 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.8070 (ttm170) REVERT: E5 51 LEU cc_start: 0.8689 (tp) cc_final: 0.8388 (tt) REVERT: E5 102 MET cc_start: 0.8581 (mmm) cc_final: 0.8043 (mmm) REVERT: E5 257 GLU cc_start: 0.7393 (pp20) cc_final: 0.7151 (pp20) REVERT: E5 321 LYS cc_start: 0.6708 (tptm) cc_final: 0.6386 (tptm) REVERT: F5 42 ASP cc_start: 0.7704 (p0) cc_final: 0.7330 (p0) REVERT: F5 76 MET cc_start: 0.8239 (mmm) cc_final: 0.7956 (mmm) REVERT: F5 180 GLU cc_start: 0.8315 (tt0) cc_final: 0.7888 (tt0) REVERT: F5 207 LYS cc_start: 0.8160 (mtpp) cc_final: 0.7903 (mtpt) REVERT: F5 252 MET cc_start: 0.7503 (ptm) cc_final: 0.7063 (ppp) REVERT: F5 383 PHE cc_start: 0.7690 (t80) cc_final: 0.7462 (t80) REVERT: G5 7 GLU cc_start: 0.8352 (pt0) cc_final: 0.8083 (mp0) REVERT: G5 45 ARG cc_start: 0.8866 (mtm-85) cc_final: 0.8367 (ttm170) REVERT: G5 68 ASP cc_start: 0.8193 (t0) cc_final: 0.7959 (t70) REVERT: G5 238 ILE cc_start: 0.6228 (tp) cc_final: 0.5798 (tp) REVERT: H5 54 PHE cc_start: 0.8446 (t80) cc_final: 0.8182 (t80) REVERT: H5 112 TYR cc_start: 0.6453 (OUTLIER) cc_final: 0.5705 (t80) REVERT: H5 180 GLU cc_start: 0.8389 (tt0) cc_final: 0.7951 (tt0) REVERT: H5 250 HIS cc_start: 0.7018 (m-70) cc_final: 0.6811 (m-70) REVERT: H5 252 MET cc_start: 0.7374 (ptm) cc_final: 0.6957 (ppp) REVERT: H5 328 ASP cc_start: 0.6069 (OUTLIER) cc_final: 0.5715 (p0) REVERT: I5 7 GLU cc_start: 0.8369 (pt0) cc_final: 0.7969 (mp0) REVERT: I5 49 GLU cc_start: 0.8758 (mm-30) cc_final: 0.8548 (tp30) REVERT: I5 136 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6580 (mt-10) REVERT: I5 238 ILE cc_start: 0.6433 (tp) cc_final: 0.6023 (tp) REVERT: I5 257 GLU cc_start: 0.7214 (pp20) cc_final: 0.6794 (pp20) REVERT: J5 42 ASP cc_start: 0.7863 (p0) cc_final: 0.7487 (p0) REVERT: J5 76 MET cc_start: 0.8391 (mmm) cc_final: 0.7652 (mmm) REVERT: J5 94 SER cc_start: 0.8571 (p) cc_final: 0.8316 (t) REVERT: J5 180 GLU cc_start: 0.8416 (tt0) cc_final: 0.8026 (tt0) REVERT: J5 252 MET cc_start: 0.7940 (ptm) cc_final: 0.7236 (ppp) REVERT: J5 273 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7711 (mm) REVERT: J5 328 ASP cc_start: 0.6039 (OUTLIER) cc_final: 0.5721 (p0) REVERT: K5 7 GLU cc_start: 0.8226 (mp0) cc_final: 0.7946 (pt0) REVERT: K5 39 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6478 (tp30) REVERT: K5 51 LEU cc_start: 0.8649 (tp) cc_final: 0.8365 (tt) REVERT: K5 76 MET cc_start: 0.8036 (ttp) cc_final: 0.7807 (ttp) REVERT: K5 102 MET cc_start: 0.8684 (mmm) cc_final: 0.8169 (mmm) REVERT: K5 195 ASN cc_start: 0.7776 (p0) cc_final: 0.7575 (p0) REVERT: K5 257 GLU cc_start: 0.7375 (pp20) cc_final: 0.7134 (pp20) REVERT: K5 321 LYS cc_start: 0.6532 (tptt) cc_final: 0.5719 (tptp) REVERT: K5 340 ASP cc_start: 0.6738 (OUTLIER) cc_final: 0.5969 (t0) REVERT: L5 42 ASP cc_start: 0.7807 (p0) cc_final: 0.7419 (p0) REVERT: L5 76 MET cc_start: 0.8237 (mmm) cc_final: 0.7963 (mmm) REVERT: L5 180 GLU cc_start: 0.8339 (tt0) cc_final: 0.7914 (tt0) REVERT: L5 207 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.7368 (mtmm) REVERT: L5 250 HIS cc_start: 0.7044 (m-70) cc_final: 0.6749 (m-70) REVERT: L5 252 MET cc_start: 0.7434 (ptm) cc_final: 0.6977 (ppp) REVERT: A6 149 GLU cc_start: 0.7499 (tp30) cc_final: 0.7128 (tp30) REVERT: A6 327 GLN cc_start: 0.8233 (mt0) cc_final: 0.7978 (mt0) REVERT: B6 88 TRP cc_start: 0.7050 (p-90) cc_final: 0.6291 (p-90) REVERT: B6 149 GLU cc_start: 0.7302 (tp30) cc_final: 0.6935 (tp30) REVERT: B6 269 ASP cc_start: 0.8534 (OUTLIER) cc_final: 0.8276 (p0) REVERT: B6 361 GLN cc_start: 0.7345 (mt0) cc_final: 0.6959 (mt0) REVERT: C6 55 ASP cc_start: 0.8562 (OUTLIER) cc_final: 0.8027 (t0) REVERT: C6 149 GLU cc_start: 0.7270 (tp30) cc_final: 0.6948 (tp30) REVERT: C6 321 ASN cc_start: 0.9282 (m110) cc_final: 0.9009 (m-40) REVERT: C6 360 GLU cc_start: 0.7184 (tt0) cc_final: 0.6780 (tm-30) REVERT: C6 450 GLN cc_start: 0.8671 (tm-30) cc_final: 0.8281 (tm-30) REVERT: D6 149 GLU cc_start: 0.7501 (tp30) cc_final: 0.7146 (tp30) REVERT: D6 321 ASN cc_start: 0.9228 (m110) cc_final: 0.8974 (m-40) REVERT: E6 88 TRP cc_start: 0.7051 (p-90) cc_final: 0.6295 (p-90) REVERT: E6 149 GLU cc_start: 0.7315 (tp30) cc_final: 0.6939 (tp30) REVERT: E6 269 ASP cc_start: 0.8509 (OUTLIER) cc_final: 0.8300 (p0) REVERT: E6 327 GLN cc_start: 0.8130 (mt0) cc_final: 0.7854 (mt0) REVERT: E6 361 GLN cc_start: 0.7312 (mt0) cc_final: 0.6973 (mt0) REVERT: E6 424 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7136 (t160) REVERT: F6 1 MET cc_start: 0.3516 (OUTLIER) cc_final: 0.3157 (tpp) REVERT: F6 55 ASP cc_start: 0.8563 (OUTLIER) cc_final: 0.8011 (t0) REVERT: F6 149 GLU cc_start: 0.7374 (tp30) cc_final: 0.7023 (tp30) REVERT: F6 156 SER cc_start: 0.9170 (m) cc_final: 0.8966 (m) REVERT: F6 321 ASN cc_start: 0.9282 (m110) cc_final: 0.8873 (m110) REVERT: F6 450 GLN cc_start: 0.8688 (tm-30) cc_final: 0.8302 (tm-30) REVERT: B7 1 MET cc_start: 0.7596 (ptm) cc_final: 0.7152 (ptp) REVERT: B7 25 LYS cc_start: 0.8571 (tptm) cc_final: 0.8321 (tttm) REVERT: C7 47 MET cc_start: 0.7866 (mmm) cc_final: 0.7142 (mmm) REVERT: C7 62 THR cc_start: 0.8993 (p) cc_final: 0.8762 (t) REVERT: E7 1 MET cc_start: 0.7665 (ptm) cc_final: 0.7283 (ptp) REVERT: E7 62 THR cc_start: 0.9046 (p) cc_final: 0.8708 (t) outliers start: 482 outliers final: 350 residues processed: 2852 average time/residue: 0.8307 time to fit residues: 4134.7137 Evaluate side-chains 2816 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 2441 time to evaluate : 8.103 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain C1 residue 129 SER Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 86 VAL Chi-restraints excluded: chain D1 residue 129 SER Chi-restraints excluded: chain E1 residue 9 ASN Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain B2 residue 67 SER Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain B2 residue 185 ILE Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 67 SER Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 170 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 15 GLN Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain E2 residue 185 ILE Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 184 LEU Chi-restraints excluded: chain F2 residue 185 ILE Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 27 LEU Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 235 SER Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 182 ILE Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 62 THR Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 74 VAL Chi-restraints excluded: chain C3 residue 75 GLU Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain D3 residue 4 VAL Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 105 ILE Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 164 THR Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 33 GLU Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 148 GLU Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain E3 residue 182 ILE Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 9 GLU Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 87 ASP Chi-restraints excluded: chain A4 residue 105 THR Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 20 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 63 SER Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 20 SER Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 87 ASP Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 87 ASP Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 48 ASP Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 48 ASP Chi-restraints excluded: chain F4 residue 87 ASP Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 38 GLN Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain B5 residue 40 SER Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 200 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 337 SER Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain B5 residue 397 VAL Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 67 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 78 GLN Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 329 THR Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 364 ASN Chi-restraints excluded: chain C5 residue 366 THR Chi-restraints excluded: chain D5 residue 58 SER Chi-restraints excluded: chain D5 residue 83 LEU Chi-restraints excluded: chain D5 residue 140 LEU Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 233 SER Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 322 VAL Chi-restraints excluded: chain D5 residue 328 ASP Chi-restraints excluded: chain D5 residue 360 ASN Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 45 ARG Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain E5 residue 329 THR Chi-restraints excluded: chain E5 residue 366 THR Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 58 SER Chi-restraints excluded: chain F5 residue 94 SER Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 203 SER Chi-restraints excluded: chain F5 residue 237 ASP Chi-restraints excluded: chain F5 residue 287 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain G5 residue 40 SER Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 329 THR Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 13 ASN Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 58 SER Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 233 SER Chi-restraints excluded: chain H5 residue 237 ASP Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 328 ASP Chi-restraints excluded: chain H5 residue 337 SER Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain H5 residue 397 VAL Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 113 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 287 THR Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain I5 residue 329 THR Chi-restraints excluded: chain I5 residue 347 VAL Chi-restraints excluded: chain I5 residue 366 THR Chi-restraints excluded: chain J5 residue 3 LEU Chi-restraints excluded: chain J5 residue 140 LEU Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 273 LEU Chi-restraints excluded: chain J5 residue 322 VAL Chi-restraints excluded: chain J5 residue 328 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 283 SER Chi-restraints excluded: chain K5 residue 287 THR Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 329 THR Chi-restraints excluded: chain K5 residue 340 ASP Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 13 ASN Chi-restraints excluded: chain L5 residue 58 SER Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 156 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 203 SER Chi-restraints excluded: chain L5 residue 207 LYS Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 287 THR Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 337 SER Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 135 GLU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 269 ASP Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 325 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain A6 residue 387 THR Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 269 ASP Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 387 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 340 ASP Chi-restraints excluded: chain C6 residue 387 THR Chi-restraints excluded: chain C6 residue 393 LEU Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 107 THR Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 269 ASP Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 387 THR Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 60 SER Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 269 ASP Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 407 MET Chi-restraints excluded: chain E6 residue 424 ASN Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 1 MET Chi-restraints excluded: chain F6 residue 8 ILE Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 195 ILE Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 325 THR Chi-restraints excluded: chain F6 residue 340 ASP Chi-restraints excluded: chain F6 residue 387 THR Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 66 ILE Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 96 GLN Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 1 MET Chi-restraints excluded: chain D7 residue 8 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 87 GLU Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 96 GLN Chi-restraints excluded: chain D7 residue 99 LEU Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 80 VAL Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 22 ILE Chi-restraints excluded: chain F7 residue 51 ILE Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 99 LEU Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 403 optimal weight: 2.9990 chunk 1081 optimal weight: 0.9980 chunk 237 optimal weight: 3.9990 chunk 704 optimal weight: 10.0000 chunk 296 optimal weight: 0.0770 chunk 1201 optimal weight: 0.8980 chunk 997 optimal weight: 0.0020 chunk 556 optimal weight: 8.9990 chunk 99 optimal weight: 0.7980 chunk 397 optimal weight: 4.9990 chunk 630 optimal weight: 0.9990 overall best weight: 0.5546 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 69 GLN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2 15 GLN ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN F2 15 GLN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D3 103 GLN D3 106 GLN ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F3 103 GLN F3 104 GLN F3 106 GLN ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 13 ASN A5 157 GLN ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 13 ASN ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 157 GLN ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 157 GLN G5 300 ASN ** H5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 157 GLN ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J5 240 ASN K5 38 GLN K5 157 GLN ** K5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L5 320 GLN A6 321 ASN ** A6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B6 463 GLN ** D6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F7 48 ASN ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7776 moved from start: 0.2594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 98910 Z= 0.183 Angle : 0.574 12.218 134508 Z= 0.303 Chirality : 0.044 0.445 15750 Planarity : 0.004 0.055 17598 Dihedral : 4.992 24.913 13506 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 15.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.88 % Favored : 93.12 % Rotamer: Outliers : 3.81 % Allowed : 21.53 % Favored : 74.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.07), residues: 12480 helix: 0.39 (0.09), residues: 3438 sheet: -0.81 (0.10), residues: 2526 loop : -1.78 (0.07), residues: 6516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRPE4 72 HIS 0.004 0.001 HISC6 487 PHE 0.031 0.001 PHEA2 39 TYR 0.047 0.002 TYRA2 121 ARG 0.010 0.000 ARGG5 27 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3119 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 2704 time to evaluate : 8.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B1 24 TYR cc_start: 0.8450 (t80) cc_final: 0.8231 (t80) REVERT: D1 64 MET cc_start: 0.8322 (mtt) cc_final: 0.8032 (mtp) REVERT: F1 64 MET cc_start: 0.8186 (ttm) cc_final: 0.7838 (mtp) REVERT: A2 131 LYS cc_start: 0.8278 (tmtt) cc_final: 0.8007 (tttp) REVERT: A2 157 ARG cc_start: 0.6218 (mtm-85) cc_final: 0.5908 (mtp85) REVERT: B2 157 ARG cc_start: 0.6113 (mtm-85) cc_final: 0.5825 (mtp85) REVERT: B2 166 GLN cc_start: 0.6764 (mt0) cc_final: 0.6562 (tp40) REVERT: C2 131 LYS cc_start: 0.8264 (tmtt) cc_final: 0.8020 (tttp) REVERT: C2 157 ARG cc_start: 0.6158 (mtm-85) cc_final: 0.5765 (mtp85) REVERT: C2 166 GLN cc_start: 0.6525 (OUTLIER) cc_final: 0.6152 (tp40) REVERT: D2 7 GLN cc_start: 0.8184 (mt0) cc_final: 0.7928 (pt0) REVERT: D2 131 LYS cc_start: 0.8274 (tmtt) cc_final: 0.8040 (tttp) REVERT: D2 157 ARG cc_start: 0.6141 (mtm-85) cc_final: 0.5865 (mtp85) REVERT: E2 14 LYS cc_start: 0.8462 (mtmt) cc_final: 0.8124 (mtmt) REVERT: E2 66 LEU cc_start: 0.7770 (tp) cc_final: 0.7505 (tp) REVERT: E2 131 LYS cc_start: 0.8157 (tmtt) cc_final: 0.7922 (tttp) REVERT: E2 157 ARG cc_start: 0.6115 (mtm-85) cc_final: 0.5755 (mtp85) REVERT: E2 166 GLN cc_start: 0.6481 (OUTLIER) cc_final: 0.6227 (mt0) REVERT: F2 131 LYS cc_start: 0.8282 (tmtt) cc_final: 0.7969 (tttp) REVERT: A3 9 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7853 (pt0) REVERT: A3 15 LYS cc_start: 0.8886 (tttm) cc_final: 0.8531 (tttm) REVERT: A3 66 GLU cc_start: 0.7235 (pt0) cc_final: 0.7005 (pt0) REVERT: B3 7 MET cc_start: 0.8207 (tpp) cc_final: 0.7704 (tpp) REVERT: B3 9 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7925 (pt0) REVERT: B3 66 GLU cc_start: 0.7320 (pt0) cc_final: 0.7055 (pt0) REVERT: B3 223 SER cc_start: 0.9302 (t) cc_final: 0.9073 (t) REVERT: C3 7 MET cc_start: 0.7956 (tpp) cc_final: 0.7461 (tpp) REVERT: C3 209 THR cc_start: 0.8292 (p) cc_final: 0.8086 (p) REVERT: C3 223 SER cc_start: 0.9342 (t) cc_final: 0.9112 (t) REVERT: D3 9 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7891 (pp20) REVERT: D3 15 LYS cc_start: 0.8947 (tttm) cc_final: 0.8539 (tttm) REVERT: E3 7 MET cc_start: 0.8166 (tpp) cc_final: 0.7649 (tpp) REVERT: E3 9 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7929 (pt0) REVERT: E3 223 SER cc_start: 0.9159 (t) cc_final: 0.8939 (t) REVERT: F3 9 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7856 (pp20) REVERT: F3 223 SER cc_start: 0.9337 (t) cc_final: 0.9078 (t) REVERT: A4 59 LYS cc_start: 0.8566 (ttpp) cc_final: 0.8245 (ttpp) REVERT: A4 86 MET cc_start: 0.8911 (tpt) cc_final: 0.8428 (tpt) REVERT: B4 92 ASP cc_start: 0.8767 (p0) cc_final: 0.8545 (p0) REVERT: C4 21 ARG cc_start: 0.7914 (mtt90) cc_final: 0.7576 (mtm-85) REVERT: C4 86 MET cc_start: 0.8778 (tpt) cc_final: 0.8357 (tpt) REVERT: C4 92 ASP cc_start: 0.8645 (p0) cc_final: 0.8353 (p0) REVERT: C4 115 VAL cc_start: 0.8579 (p) cc_final: 0.8348 (m) REVERT: D4 59 LYS cc_start: 0.8480 (ttpp) cc_final: 0.8176 (ttpp) REVERT: D4 86 MET cc_start: 0.8930 (tpt) cc_final: 0.8391 (tpt) REVERT: D4 100 GLN cc_start: 0.8143 (pt0) cc_final: 0.7788 (pt0) REVERT: E4 100 GLN cc_start: 0.8096 (pt0) cc_final: 0.7857 (pt0) REVERT: F4 86 MET cc_start: 0.8965 (tpt) cc_final: 0.8337 (tpt) REVERT: F4 92 ASP cc_start: 0.8833 (p0) cc_final: 0.8475 (p0) REVERT: A5 7 GLU cc_start: 0.8310 (pt0) cc_final: 0.8097 (mp0) REVERT: A5 68 ASP cc_start: 0.8176 (t0) cc_final: 0.7969 (t70) REVERT: A5 238 ILE cc_start: 0.6206 (tp) cc_final: 0.5788 (tp) REVERT: B5 54 PHE cc_start: 0.8450 (t80) cc_final: 0.8095 (t80) REVERT: B5 180 GLU cc_start: 0.8286 (tt0) cc_final: 0.7906 (tt0) REVERT: B5 250 HIS cc_start: 0.6991 (m-70) cc_final: 0.6763 (m-70) REVERT: B5 252 MET cc_start: 0.7228 (ptm) cc_final: 0.6947 (ppp) REVERT: B5 273 LEU cc_start: 0.7945 (OUTLIER) cc_final: 0.7663 (mm) REVERT: C5 7 GLU cc_start: 0.8354 (pt0) cc_final: 0.8009 (mp0) REVERT: C5 67 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8724 (mm) REVERT: C5 238 ILE cc_start: 0.6279 (tp) cc_final: 0.5909 (tp) REVERT: C5 272 ARG cc_start: 0.7436 (tpt90) cc_final: 0.7032 (tpt90) REVERT: C5 303 ASN cc_start: 0.6839 (OUTLIER) cc_final: 0.6437 (t0) REVERT: D5 42 ASP cc_start: 0.7732 (p0) cc_final: 0.7422 (p0) REVERT: D5 76 MET cc_start: 0.8347 (mmm) cc_final: 0.7426 (mmm) REVERT: D5 180 GLU cc_start: 0.8317 (tt0) cc_final: 0.7899 (tt0) REVERT: D5 252 MET cc_start: 0.7462 (ptm) cc_final: 0.7250 (tmm) REVERT: E5 7 GLU cc_start: 0.8333 (pt0) cc_final: 0.8121 (mp0) REVERT: E5 49 GLU cc_start: 0.8551 (mm-30) cc_final: 0.8275 (tp30) REVERT: E5 51 LEU cc_start: 0.8610 (tp) cc_final: 0.8296 (tt) REVERT: E5 321 LYS cc_start: 0.6533 (tptm) cc_final: 0.6187 (tptm) REVERT: F5 42 ASP cc_start: 0.7654 (p0) cc_final: 0.7248 (p0) REVERT: F5 76 MET cc_start: 0.8245 (mmm) cc_final: 0.7852 (mmm) REVERT: F5 180 GLU cc_start: 0.8245 (tt0) cc_final: 0.7848 (tt0) REVERT: F5 250 HIS cc_start: 0.7006 (m-70) cc_final: 0.6756 (m-70) REVERT: F5 322 VAL cc_start: 0.8540 (t) cc_final: 0.8233 (t) REVERT: F5 383 PHE cc_start: 0.7689 (t80) cc_final: 0.7424 (t80) REVERT: G5 68 ASP cc_start: 0.8215 (t0) cc_final: 0.8008 (t70) REVERT: G5 102 MET cc_start: 0.8519 (mmm) cc_final: 0.7967 (mmm) REVERT: G5 238 ILE cc_start: 0.6173 (tp) cc_final: 0.5765 (tp) REVERT: H5 54 PHE cc_start: 0.8420 (t80) cc_final: 0.8111 (t80) REVERT: H5 76 MET cc_start: 0.8329 (mmm) cc_final: 0.7623 (mmm) REVERT: H5 90 PRO cc_start: 0.9165 (Cg_endo) cc_final: 0.8962 (Cg_exo) REVERT: H5 112 TYR cc_start: 0.6360 (OUTLIER) cc_final: 0.5618 (t80) REVERT: H5 180 GLU cc_start: 0.8334 (tt0) cc_final: 0.7877 (tt0) REVERT: H5 252 MET cc_start: 0.7294 (ptm) cc_final: 0.6993 (ppp) REVERT: H5 273 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7687 (mm) REVERT: H5 320 GLN cc_start: 0.5960 (OUTLIER) cc_final: 0.5570 (pm20) REVERT: H5 328 ASP cc_start: 0.6045 (OUTLIER) cc_final: 0.5646 (p0) REVERT: I5 7 GLU cc_start: 0.8379 (pt0) cc_final: 0.8024 (mp0) REVERT: I5 136 GLU cc_start: 0.6919 (mt-10) cc_final: 0.6694 (mt-10) REVERT: I5 238 ILE cc_start: 0.6356 (tp) cc_final: 0.5971 (tp) REVERT: I5 257 GLU cc_start: 0.7129 (pp20) cc_final: 0.6792 (pp20) REVERT: I5 272 ARG cc_start: 0.7333 (tpt90) cc_final: 0.6754 (tpt90) REVERT: J5 42 ASP cc_start: 0.7777 (p0) cc_final: 0.7450 (p0) REVERT: J5 76 MET cc_start: 0.8357 (mmm) cc_final: 0.7564 (mmm) REVERT: J5 180 GLU cc_start: 0.8351 (tt0) cc_final: 0.7978 (tt0) REVERT: J5 218 GLN cc_start: 0.7361 (tt0) cc_final: 0.6701 (tm-30) REVERT: J5 252 MET cc_start: 0.7852 (ptm) cc_final: 0.7321 (ppp) REVERT: J5 273 LEU cc_start: 0.8045 (OUTLIER) cc_final: 0.7592 (mm) REVERT: J5 377 TRP cc_start: 0.7737 (m-90) cc_final: 0.7531 (m-90) REVERT: K5 7 GLU cc_start: 0.8125 (mp0) cc_final: 0.7870 (pt0) REVERT: K5 39 GLU cc_start: 0.6507 (OUTLIER) cc_final: 0.6155 (tt0) REVERT: K5 49 GLU cc_start: 0.8612 (mm-30) cc_final: 0.8372 (tp30) REVERT: K5 272 ARG cc_start: 0.7317 (tpt90) cc_final: 0.6829 (tpt90) REVERT: K5 321 LYS cc_start: 0.6508 (tptt) cc_final: 0.5788 (tptp) REVERT: L5 42 ASP cc_start: 0.7777 (p0) cc_final: 0.7371 (p0) REVERT: L5 76 MET cc_start: 0.8253 (mmm) cc_final: 0.7908 (mmm) REVERT: L5 180 GLU cc_start: 0.8236 (tt0) cc_final: 0.7808 (tt0) REVERT: L5 207 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.7450 (mtmm) REVERT: L5 250 HIS cc_start: 0.7035 (m-70) cc_final: 0.6781 (m-70) REVERT: L5 252 MET cc_start: 0.7238 (ptm) cc_final: 0.7028 (ppp) REVERT: L5 381 ARG cc_start: 0.5956 (OUTLIER) cc_final: 0.5441 (ttp80) REVERT: A6 202 ASN cc_start: 0.8163 (t0) cc_final: 0.7914 (t0) REVERT: A6 318 SER cc_start: 0.9035 (m) cc_final: 0.8802 (p) REVERT: A6 360 GLU cc_start: 0.7025 (tt0) cc_final: 0.6539 (tm-30) REVERT: B6 88 TRP cc_start: 0.7028 (p-90) cc_final: 0.6296 (p-90) REVERT: B6 149 GLU cc_start: 0.7244 (tp30) cc_final: 0.6862 (tp30) REVERT: B6 270 THR cc_start: 0.8271 (m) cc_final: 0.8067 (m) REVERT: B6 361 GLN cc_start: 0.7301 (mt0) cc_final: 0.7046 (mt0) REVERT: C6 55 ASP cc_start: 0.8559 (OUTLIER) cc_final: 0.8044 (t0) REVERT: C6 149 GLU cc_start: 0.7353 (tp30) cc_final: 0.7029 (tp30) REVERT: C6 269 ASP cc_start: 0.8060 (p0) cc_final: 0.7734 (p0) REVERT: C6 318 SER cc_start: 0.9028 (m) cc_final: 0.8800 (p) REVERT: C6 321 ASN cc_start: 0.9255 (m110) cc_final: 0.8878 (m110) REVERT: C6 360 GLU cc_start: 0.7035 (tt0) cc_final: 0.6781 (tm-30) REVERT: C6 450 GLN cc_start: 0.8712 (tm-30) cc_final: 0.8387 (tm-30) REVERT: D6 202 ASN cc_start: 0.8091 (t0) cc_final: 0.7835 (t0) REVERT: D6 321 ASN cc_start: 0.9170 (m110) cc_final: 0.8952 (m110) REVERT: D6 360 GLU cc_start: 0.7045 (tt0) cc_final: 0.6582 (tm-30) REVERT: D6 407 MET cc_start: 0.8552 (mmp) cc_final: 0.7896 (mmp) REVERT: E6 88 TRP cc_start: 0.7055 (p-90) cc_final: 0.6306 (p-90) REVERT: E6 149 GLU cc_start: 0.7285 (tp30) cc_final: 0.6901 (tp30) REVERT: E6 202 ASN cc_start: 0.7920 (t0) cc_final: 0.7694 (t0) REVERT: E6 361 GLN cc_start: 0.7301 (mt0) cc_final: 0.7077 (mt0) REVERT: F6 55 ASP cc_start: 0.8559 (OUTLIER) cc_final: 0.8032 (t0) REVERT: F6 149 GLU cc_start: 0.7378 (tp30) cc_final: 0.7015 (tp30) REVERT: F6 269 ASP cc_start: 0.8095 (p0) cc_final: 0.7747 (p0) REVERT: F6 318 SER cc_start: 0.9039 (m) cc_final: 0.8807 (p) REVERT: F6 321 ASN cc_start: 0.9239 (m110) cc_final: 0.8879 (m110) REVERT: F6 360 GLU cc_start: 0.7108 (tt0) cc_final: 0.6747 (tm-30) REVERT: F6 450 GLN cc_start: 0.8695 (tm-30) cc_final: 0.8337 (tm-30) REVERT: B7 1 MET cc_start: 0.7599 (ptm) cc_final: 0.7230 (ptp) REVERT: C7 47 MET cc_start: 0.7949 (mmm) cc_final: 0.7132 (mmm) REVERT: D7 62 THR cc_start: 0.9037 (p) cc_final: 0.8800 (t) REVERT: E7 1 MET cc_start: 0.7658 (ptm) cc_final: 0.7345 (ptp) REVERT: F7 47 MET cc_start: 0.7558 (tpp) cc_final: 0.6836 (mmm) REVERT: F7 62 THR cc_start: 0.9079 (p) cc_final: 0.8828 (t) outliers start: 415 outliers final: 297 residues processed: 2893 average time/residue: 0.9165 time to fit residues: 4648.6604 Evaluate side-chains 2811 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 2494 time to evaluate : 8.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain B1 residue 129 SER Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 129 SER Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 117 THR Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain B2 residue 67 SER Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 166 GLN Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 15 GLN Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 170 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain E2 residue 166 GLN Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 184 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 33 GLU Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 105 ILE Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 164 THR Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 14 THR Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 74 VAL Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 105 ILE Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 105 ILE Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain F3 residue 9 GLU Chi-restraints excluded: chain F3 residue 14 THR Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain A4 residue 116 ASP Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 42 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain E4 residue 116 ASP Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 329 THR Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain B5 residue 37 ASP Chi-restraints excluded: chain B5 residue 40 SER Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 273 LEU Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 346 TYR Chi-restraints excluded: chain B5 residue 397 VAL Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 67 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 112 TYR Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain D5 residue 58 SER Chi-restraints excluded: chain D5 residue 140 LEU Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 360 ASN Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain F5 residue 58 SER Chi-restraints excluded: chain F5 residue 67 LEU Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 287 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 233 SER Chi-restraints excluded: chain H5 residue 273 LEU Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 320 GLN Chi-restraints excluded: chain H5 residue 328 ASP Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain H5 residue 397 VAL Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 73 THR Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 113 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain J5 residue 140 LEU Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 273 LEU Chi-restraints excluded: chain J5 residue 360 ASN Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 365 VAL Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 207 LYS Chi-restraints excluded: chain L5 residue 233 SER Chi-restraints excluded: chain L5 residue 287 THR Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 337 SER Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain A6 residue 27 VAL Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 135 GLU Chi-restraints excluded: chain A6 residue 269 ASP Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain B6 residue 27 VAL Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 6 GLU Chi-restraints excluded: chain C6 residue 27 VAL Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 340 ASP Chi-restraints excluded: chain D6 residue 27 VAL Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 407 MET Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 6 GLU Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 340 ASP Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain A7 residue 1 MET Chi-restraints excluded: chain A7 residue 66 ILE Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 66 ILE Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 101 SER Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 100 LEU Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 1 MET Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 66 ILE Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 96 GLN Chi-restraints excluded: chain D7 residue 99 LEU Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 1158 optimal weight: 5.9990 chunk 135 optimal weight: 5.9990 chunk 684 optimal weight: 6.9990 chunk 877 optimal weight: 10.0000 chunk 679 optimal weight: 7.9990 chunk 1011 optimal weight: 3.9990 chunk 671 optimal weight: 0.0370 chunk 1197 optimal weight: 0.6980 chunk 749 optimal weight: 9.9990 chunk 729 optimal weight: 1.9990 chunk 552 optimal weight: 9.9990 overall best weight: 2.5464 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 25 GLN A1 80 ASN ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 35 ASN D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 166 GLN ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 45 ASN ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 103 GLN ** A3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 11 GLN C5 118 ASN ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D5 184 GLN D5 250 HIS ** E5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 11 GLN ** I5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J5 184 GLN ** K5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN L5 13 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 443 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 48 ASN ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B7 50 ASN ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E7 48 ASN ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.2454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.104 98910 Z= 0.347 Angle : 0.641 11.885 134508 Z= 0.339 Chirality : 0.046 0.230 15750 Planarity : 0.005 0.068 17598 Dihedral : 5.195 26.001 13506 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 18.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.32 % Favored : 91.68 % Rotamer: Outliers : 4.75 % Allowed : 21.42 % Favored : 73.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.46 (0.07), residues: 12480 helix: 0.37 (0.09), residues: 3426 sheet: -0.79 (0.10), residues: 2490 loop : -1.80 (0.07), residues: 6564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRPA7 39 HIS 0.005 0.001 HISF5 271 PHE 0.035 0.002 PHED5 60 TYR 0.053 0.002 TYRD2 121 ARG 0.008 0.001 ARGG5 27 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3017 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 518 poor density : 2499 time to evaluate : 8.190 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E1 64 MET cc_start: 0.8230 (mtt) cc_final: 0.7958 (mtt) REVERT: E1 77 ASP cc_start: 0.8831 (m-30) cc_final: 0.8607 (m-30) REVERT: F1 64 MET cc_start: 0.8338 (ttm) cc_final: 0.7988 (mtp) REVERT: A2 131 LYS cc_start: 0.8304 (tmtt) cc_final: 0.8096 (tttp) REVERT: A2 157 ARG cc_start: 0.6270 (mtm-85) cc_final: 0.5833 (mtp85) REVERT: B2 157 ARG cc_start: 0.6090 (mtm-85) cc_final: 0.5848 (mtp85) REVERT: B2 166 GLN cc_start: 0.6813 (mt0) cc_final: 0.6520 (tp40) REVERT: C2 131 LYS cc_start: 0.8319 (tmtt) cc_final: 0.7905 (tttt) REVERT: D2 131 LYS cc_start: 0.8306 (tmtt) cc_final: 0.8070 (tttp) REVERT: D2 157 ARG cc_start: 0.6229 (mtm-85) cc_final: 0.5853 (mtp85) REVERT: E2 157 ARG cc_start: 0.6025 (mtm-85) cc_final: 0.5768 (mtp85) REVERT: F2 3 ASP cc_start: 0.8087 (m-30) cc_final: 0.7856 (m-30) REVERT: F2 131 LYS cc_start: 0.8311 (tmtt) cc_final: 0.8009 (tttp) REVERT: A3 9 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7924 (pp20) REVERT: A3 66 GLU cc_start: 0.7297 (pt0) cc_final: 0.7046 (pt0) REVERT: B3 7 MET cc_start: 0.8324 (tpp) cc_final: 0.7777 (tpp) REVERT: B3 9 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.7962 (pp20) REVERT: B3 66 GLU cc_start: 0.7320 (pt0) cc_final: 0.7051 (pt0) REVERT: B3 223 SER cc_start: 0.9322 (t) cc_final: 0.9101 (t) REVERT: C3 209 THR cc_start: 0.8284 (p) cc_final: 0.8076 (p) REVERT: C3 223 SER cc_start: 0.9396 (t) cc_final: 0.9187 (t) REVERT: D3 9 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7938 (pp20) REVERT: E3 7 MET cc_start: 0.8312 (tpp) cc_final: 0.7723 (tpp) REVERT: E3 9 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.8049 (pt0) REVERT: E3 223 SER cc_start: 0.9214 (t) cc_final: 0.8991 (t) REVERT: F3 9 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7934 (pp20) REVERT: F3 223 SER cc_start: 0.9388 (t) cc_final: 0.9160 (t) REVERT: A4 25 VAL cc_start: 0.9103 (t) cc_final: 0.8831 (m) REVERT: B4 21 ARG cc_start: 0.8050 (mtt90) cc_final: 0.7768 (mtm-85) REVERT: B4 83 ASN cc_start: 0.7987 (m-40) cc_final: 0.7441 (m-40) REVERT: B4 92 ASP cc_start: 0.8826 (p0) cc_final: 0.8564 (p0) REVERT: B4 108 GLU cc_start: 0.8815 (tt0) cc_final: 0.8607 (tt0) REVERT: C4 83 ASN cc_start: 0.7849 (m-40) cc_final: 0.7284 (m-40) REVERT: C4 86 MET cc_start: 0.8811 (tpt) cc_final: 0.8535 (tpt) REVERT: C4 92 ASP cc_start: 0.8705 (p0) cc_final: 0.8346 (p0) REVERT: D4 59 LYS cc_start: 0.8502 (ttpp) cc_final: 0.8189 (ttpp) REVERT: D4 83 ASN cc_start: 0.7887 (m-40) cc_final: 0.7321 (m-40) REVERT: D4 100 GLN cc_start: 0.8204 (pt0) cc_final: 0.7878 (pt0) REVERT: E4 83 ASN cc_start: 0.7871 (m-40) cc_final: 0.7308 (m-40) REVERT: E4 100 GLN cc_start: 0.8090 (pt0) cc_final: 0.7861 (pt0) REVERT: F4 83 ASN cc_start: 0.7895 (m-40) cc_final: 0.7354 (m-40) REVERT: F4 86 MET cc_start: 0.8919 (tpt) cc_final: 0.8537 (tpt) REVERT: F4 92 ASP cc_start: 0.8843 (p0) cc_final: 0.8523 (p0) REVERT: A5 7 GLU cc_start: 0.8370 (pt0) cc_final: 0.8073 (mp0) REVERT: A5 68 ASP cc_start: 0.8258 (t0) cc_final: 0.7973 (t70) REVERT: A5 238 ILE cc_start: 0.6243 (tp) cc_final: 0.5816 (tp) REVERT: B5 54 PHE cc_start: 0.8515 (t80) cc_final: 0.8180 (t80) REVERT: B5 180 GLU cc_start: 0.8399 (tt0) cc_final: 0.8040 (tt0) REVERT: B5 250 HIS cc_start: 0.6974 (m-70) cc_final: 0.6739 (m-70) REVERT: B5 273 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7776 (mm) REVERT: B5 321 LYS cc_start: 0.6621 (OUTLIER) cc_final: 0.6149 (mttt) REVERT: C5 7 GLU cc_start: 0.8394 (pt0) cc_final: 0.8011 (mp0) REVERT: C5 67 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8784 (mm) REVERT: C5 136 GLU cc_start: 0.6854 (mt-10) cc_final: 0.6610 (mt-10) REVERT: C5 303 ASN cc_start: 0.6825 (OUTLIER) cc_final: 0.6446 (t0) REVERT: C5 396 ASN cc_start: 0.7787 (m110) cc_final: 0.7534 (m110) REVERT: D5 42 ASP cc_start: 0.7929 (p0) cc_final: 0.7503 (p0) REVERT: D5 180 GLU cc_start: 0.8407 (tt0) cc_final: 0.7951 (tt0) REVERT: E5 7 GLU cc_start: 0.8394 (pt0) cc_final: 0.8137 (mp0) REVERT: E5 45 ARG cc_start: 0.8540 (ttp-170) cc_final: 0.7826 (ttm170) REVERT: E5 76 MET cc_start: 0.7885 (ttp) cc_final: 0.7654 (ttp) REVERT: E5 321 LYS cc_start: 0.6520 (tptm) cc_final: 0.6170 (tptm) REVERT: F5 42 ASP cc_start: 0.7737 (p0) cc_final: 0.7288 (p0) REVERT: F5 57 GLU cc_start: 0.8018 (tt0) cc_final: 0.7702 (tt0) REVERT: F5 76 MET cc_start: 0.8279 (mmm) cc_final: 0.7873 (mmm) REVERT: F5 180 GLU cc_start: 0.8363 (tt0) cc_final: 0.7898 (tt0) REVERT: F5 250 HIS cc_start: 0.7003 (m-70) cc_final: 0.6733 (m-70) REVERT: F5 383 PHE cc_start: 0.7787 (t80) cc_final: 0.7516 (t80) REVERT: G5 68 ASP cc_start: 0.8200 (t0) cc_final: 0.7917 (t70) REVERT: G5 238 ILE cc_start: 0.6270 (tp) cc_final: 0.5819 (tp) REVERT: H5 54 PHE cc_start: 0.8482 (t80) cc_final: 0.8261 (t80) REVERT: H5 90 PRO cc_start: 0.9179 (Cg_endo) cc_final: 0.8930 (Cg_exo) REVERT: H5 180 GLU cc_start: 0.8439 (tt0) cc_final: 0.7961 (tt0) REVERT: H5 273 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7766 (mm) REVERT: H5 320 GLN cc_start: 0.6023 (OUTLIER) cc_final: 0.5024 (pm20) REVERT: I5 238 ILE cc_start: 0.6423 (tp) cc_final: 0.6036 (tp) REVERT: J5 42 ASP cc_start: 0.7950 (p0) cc_final: 0.7494 (p0) REVERT: J5 76 MET cc_start: 0.8374 (mmm) cc_final: 0.7609 (mmm) REVERT: J5 90 PRO cc_start: 0.9153 (Cg_endo) cc_final: 0.8904 (Cg_exo) REVERT: J5 180 GLU cc_start: 0.8465 (tt0) cc_final: 0.8195 (tt0) REVERT: J5 252 MET cc_start: 0.7922 (ptm) cc_final: 0.7308 (ppp) REVERT: K5 39 GLU cc_start: 0.6706 (OUTLIER) cc_final: 0.6480 (tt0) REVERT: K5 51 LEU cc_start: 0.8724 (tp) cc_final: 0.8427 (tt) REVERT: K5 321 LYS cc_start: 0.6605 (tptt) cc_final: 0.5852 (tptp) REVERT: L5 42 ASP cc_start: 0.7821 (p0) cc_final: 0.7391 (p0) REVERT: L5 180 GLU cc_start: 0.8366 (tt0) cc_final: 0.7913 (tt0) REVERT: L5 250 HIS cc_start: 0.7041 (m-70) cc_final: 0.6779 (m-70) REVERT: L5 252 MET cc_start: 0.7322 (ptm) cc_final: 0.6960 (ppp) REVERT: L5 383 PHE cc_start: 0.7684 (t80) cc_final: 0.7410 (t80) REVERT: A6 360 GLU cc_start: 0.7019 (tt0) cc_final: 0.6520 (tm-30) REVERT: A6 424 ASN cc_start: 0.7783 (OUTLIER) cc_final: 0.7221 (t160) REVERT: B6 88 TRP cc_start: 0.7082 (p-90) cc_final: 0.6351 (p-90) REVERT: B6 149 GLU cc_start: 0.7344 (tp30) cc_final: 0.6968 (tp30) REVERT: B6 312 MET cc_start: 0.8184 (tpt) cc_final: 0.7697 (tpt) REVERT: B6 361 GLN cc_start: 0.7299 (mt0) cc_final: 0.6988 (mt0) REVERT: C6 55 ASP cc_start: 0.8543 (OUTLIER) cc_final: 0.7993 (t0) REVERT: C6 149 GLU cc_start: 0.7389 (tp30) cc_final: 0.7048 (tp30) REVERT: C6 269 ASP cc_start: 0.8080 (p0) cc_final: 0.7743 (p0) REVERT: C6 321 ASN cc_start: 0.9301 (m110) cc_final: 0.8962 (m110) REVERT: C6 360 GLU cc_start: 0.7144 (tt0) cc_final: 0.6795 (tm-30) REVERT: C6 450 GLN cc_start: 0.8705 (tm-30) cc_final: 0.8341 (tm-30) REVERT: D6 269 ASP cc_start: 0.8127 (OUTLIER) cc_final: 0.7691 (p0) REVERT: D6 321 ASN cc_start: 0.9241 (m110) cc_final: 0.8979 (m-40) REVERT: D6 360 GLU cc_start: 0.7022 (tt0) cc_final: 0.6549 (tm-30) REVERT: D6 424 ASN cc_start: 0.7818 (OUTLIER) cc_final: 0.7249 (t160) REVERT: E6 88 TRP cc_start: 0.7079 (p-90) cc_final: 0.6354 (p-90) REVERT: E6 149 GLU cc_start: 0.7341 (tp30) cc_final: 0.6957 (tp30) REVERT: E6 327 GLN cc_start: 0.8277 (mt0) cc_final: 0.7777 (mt0) REVERT: E6 361 GLN cc_start: 0.7334 (mt0) cc_final: 0.7052 (mt0) REVERT: F6 1 MET cc_start: 0.3442 (tpp) cc_final: 0.3009 (tpp) REVERT: F6 55 ASP cc_start: 0.8553 (OUTLIER) cc_final: 0.7996 (t0) REVERT: F6 149 GLU cc_start: 0.7423 (tp30) cc_final: 0.7034 (tp30) REVERT: F6 321 ASN cc_start: 0.9315 (m110) cc_final: 0.8990 (m110) REVERT: F6 360 GLU cc_start: 0.7149 (tt0) cc_final: 0.6785 (tm-30) REVERT: F6 450 GLN cc_start: 0.8711 (tm-30) cc_final: 0.8355 (tm-30) REVERT: B7 1 MET cc_start: 0.7686 (ptm) cc_final: 0.7297 (ptp) REVERT: C7 1 MET cc_start: 0.7841 (ptm) cc_final: 0.7639 (ptp) REVERT: C7 47 MET cc_start: 0.7983 (mmm) cc_final: 0.7157 (mmm) REVERT: E7 1 MET cc_start: 0.7762 (ptm) cc_final: 0.7371 (ptp) outliers start: 518 outliers final: 433 residues processed: 2750 average time/residue: 0.8345 time to fit residues: 3996.0273 Evaluate side-chains 2876 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 450 poor density : 2426 time to evaluate : 8.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 11 SER Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain A1 residue 72 ASP Chi-restraints excluded: chain A1 residue 129 SER Chi-restraints excluded: chain B1 residue 11 SER Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain B1 residue 73 LYS Chi-restraints excluded: chain B1 residue 129 SER Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain C1 residue 129 SER Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 86 VAL Chi-restraints excluded: chain D1 residue 129 SER Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain E1 residue 72 ASP Chi-restraints excluded: chain E1 residue 121 ASP Chi-restraints excluded: chain E1 residue 129 SER Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 110 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 117 THR Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain B2 residue 67 SER Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain B2 residue 185 ILE Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 117 THR Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 117 THR Chi-restraints excluded: chain D2 residue 170 LEU Chi-restraints excluded: chain D2 residue 184 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain E2 residue 170 LEU Chi-restraints excluded: chain E2 residue 185 ILE Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 184 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 27 LEU Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain A3 residue 192 THR Chi-restraints excluded: chain A3 residue 213 SER Chi-restraints excluded: chain A3 residue 235 SER Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 14 THR Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 33 GLU Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 105 ILE Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 164 THR Chi-restraints excluded: chain B3 residue 182 ILE Chi-restraints excluded: chain B3 residue 213 SER Chi-restraints excluded: chain B3 residue 227 ASN Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 14 THR Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 74 VAL Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 192 THR Chi-restraints excluded: chain C3 residue 235 SER Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 4 VAL Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 27 LEU Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 94 THR Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 164 THR Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 14 THR Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 134 GLU Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain E3 residue 164 THR Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 9 GLU Chi-restraints excluded: chain F3 residue 14 THR Chi-restraints excluded: chain F3 residue 33 GLU Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 104 GLN Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 105 THR Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 20 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 63 SER Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 20 SER Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 63 SER Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 42 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 25 VAL Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 25 VAL Chi-restraints excluded: chain F4 residue 48 ASP Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 216 ASP Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 287 THR Chi-restraints excluded: chain A5 residue 288 LEU Chi-restraints excluded: chain A5 residue 329 THR Chi-restraints excluded: chain A5 residue 332 ILE Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 347 VAL Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain A5 residue 394 THR Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 140 LEU Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 200 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 273 LEU Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 321 LYS Chi-restraints excluded: chain B5 residue 337 SER Chi-restraints excluded: chain B5 residue 346 TYR Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain B5 residue 397 VAL Chi-restraints excluded: chain C5 residue 3 LEU Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 67 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 112 TYR Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 329 THR Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 366 THR Chi-restraints excluded: chain D5 residue 58 SER Chi-restraints excluded: chain D5 residue 83 LEU Chi-restraints excluded: chain D5 residue 101 ASN Chi-restraints excluded: chain D5 residue 140 LEU Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 322 VAL Chi-restraints excluded: chain D5 residue 346 TYR Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 113 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 216 ASP Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 58 SER Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 94 SER Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 112 TYR Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 203 SER Chi-restraints excluded: chain F5 residue 287 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 328 ASP Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain F5 residue 398 THR Chi-restraints excluded: chain G5 residue 40 SER Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 288 LEU Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain G5 residue 394 THR Chi-restraints excluded: chain H5 residue 13 ASN Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 58 SER Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 101 ASN Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 140 LEU Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 233 SER Chi-restraints excluded: chain H5 residue 237 ASP Chi-restraints excluded: chain H5 residue 273 LEU Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 320 GLN Chi-restraints excluded: chain H5 residue 337 SER Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain H5 residue 397 VAL Chi-restraints excluded: chain H5 residue 398 THR Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 113 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 159 THR Chi-restraints excluded: chain I5 residue 234 SER Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 287 THR Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain I5 residue 329 THR Chi-restraints excluded: chain I5 residue 347 VAL Chi-restraints excluded: chain I5 residue 367 ASP Chi-restraints excluded: chain J5 residue 37 ASP Chi-restraints excluded: chain J5 residue 58 SER Chi-restraints excluded: chain J5 residue 70 ASP Chi-restraints excluded: chain J5 residue 101 ASN Chi-restraints excluded: chain J5 residue 140 LEU Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 216 ASP Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 287 THR Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 340 ASP Chi-restraints excluded: chain K5 residue 347 VAL Chi-restraints excluded: chain K5 residue 365 VAL Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 13 ASN Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 140 LEU Chi-restraints excluded: chain L5 residue 156 THR Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 203 SER Chi-restraints excluded: chain L5 residue 238 ILE Chi-restraints excluded: chain L5 residue 287 THR Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 328 ASP Chi-restraints excluded: chain L5 residue 337 SER Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 398 THR Chi-restraints excluded: chain A6 residue 27 VAL Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 109 GLU Chi-restraints excluded: chain A6 residue 135 GLU Chi-restraints excluded: chain A6 residue 146 GLU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 224 LEU Chi-restraints excluded: chain A6 residue 240 MET Chi-restraints excluded: chain A6 residue 269 ASP Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 325 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain A6 residue 424 ASN Chi-restraints excluded: chain A6 residue 436 ASP Chi-restraints excluded: chain B6 residue 27 VAL Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 210 THR Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 325 THR Chi-restraints excluded: chain B6 residue 387 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 407 MET Chi-restraints excluded: chain B6 residue 424 ASN Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain B6 residue 463 GLN Chi-restraints excluded: chain C6 residue 6 GLU Chi-restraints excluded: chain C6 residue 27 VAL Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 340 ASP Chi-restraints excluded: chain C6 residue 387 THR Chi-restraints excluded: chain C6 residue 393 LEU Chi-restraints excluded: chain C6 residue 424 ASN Chi-restraints excluded: chain C6 residue 436 ASP Chi-restraints excluded: chain D6 residue 27 VAL Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 144 VAL Chi-restraints excluded: chain D6 residue 146 GLU Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 224 LEU Chi-restraints excluded: chain D6 residue 269 ASP Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 424 ASN Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 60 SER Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 387 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 6 GLU Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 195 ILE Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 262 MET Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 340 ASP Chi-restraints excluded: chain F6 residue 387 THR Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain F6 residue 424 ASN Chi-restraints excluded: chain F6 residue 436 ASP Chi-restraints excluded: chain A7 residue 7 ASP Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 96 GLN Chi-restraints excluded: chain B7 residue 101 SER Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 28 ILE Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 87 GLU Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 96 GLN Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 80 VAL Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 740 optimal weight: 0.6980 chunk 478 optimal weight: 8.9990 chunk 714 optimal weight: 0.5980 chunk 360 optimal weight: 6.9990 chunk 235 optimal weight: 0.8980 chunk 231 optimal weight: 3.9990 chunk 761 optimal weight: 5.9990 chunk 815 optimal weight: 0.9980 chunk 591 optimal weight: 6.9990 chunk 111 optimal weight: 2.9990 chunk 940 optimal weight: 9.9990 overall best weight: 1.2382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 80 ASN ** B1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** E1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 166 GLN ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 15 GLN ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D5 184 GLN D5 240 ASN E5 38 GLN ** E5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 292 ASN E5 300 ASN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 13 ASN ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 222 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN ** L5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B6 117 ASN ** C6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 48 ASN ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F7 48 ASN ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7809 moved from start: 0.2684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.105 98910 Z= 0.235 Angle : 0.605 13.281 134508 Z= 0.317 Chirality : 0.045 0.230 15750 Planarity : 0.004 0.054 17598 Dihedral : 5.055 27.842 13506 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 17.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.00 % Favored : 93.00 % Rotamer: Outliers : 4.39 % Allowed : 22.38 % Favored : 73.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.44 (0.07), residues: 12480 helix: 0.29 (0.09), residues: 3480 sheet: -0.72 (0.10), residues: 2592 loop : -1.79 (0.07), residues: 6408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRPB7 39 HIS 0.003 0.001 HISD1 59 PHE 0.031 0.002 PHEL5 60 TYR 0.053 0.002 TYRA2 121 ARG 0.011 0.000 ARGJ5 45 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2987 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 2509 time to evaluate : 8.487 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B1 77 ASP cc_start: 0.8737 (m-30) cc_final: 0.8515 (m-30) REVERT: E1 64 MET cc_start: 0.8180 (mtt) cc_final: 0.7913 (mtt) REVERT: E1 77 ASP cc_start: 0.8784 (m-30) cc_final: 0.8575 (m-30) REVERT: F1 64 MET cc_start: 0.8269 (ttm) cc_final: 0.7917 (mtp) REVERT: A2 131 LYS cc_start: 0.8276 (tmtt) cc_final: 0.8018 (tttp) REVERT: A2 157 ARG cc_start: 0.6164 (mtm-85) cc_final: 0.5810 (mtp85) REVERT: B2 157 ARG cc_start: 0.6044 (mtm-85) cc_final: 0.5731 (mtp85) REVERT: B2 166 GLN cc_start: 0.6785 (mt0) cc_final: 0.6524 (tp40) REVERT: C2 15 GLN cc_start: 0.7214 (OUTLIER) cc_final: 0.6932 (mt0) REVERT: C2 131 LYS cc_start: 0.8276 (tmtt) cc_final: 0.8021 (tttp) REVERT: C2 166 GLN cc_start: 0.6657 (mt0) cc_final: 0.6237 (tp40) REVERT: D2 7 GLN cc_start: 0.8330 (mt0) cc_final: 0.8034 (pt0) REVERT: D2 14 LYS cc_start: 0.8874 (mtpt) cc_final: 0.8288 (mtmt) REVERT: D2 131 LYS cc_start: 0.8285 (tmtt) cc_final: 0.8049 (tttp) REVERT: D2 157 ARG cc_start: 0.6169 (mtm-85) cc_final: 0.5835 (mtp85) REVERT: E2 66 LEU cc_start: 0.7760 (tp) cc_final: 0.7482 (tp) REVERT: E2 157 ARG cc_start: 0.6095 (mtm-85) cc_final: 0.5790 (mtp85) REVERT: F2 131 LYS cc_start: 0.8290 (tmtt) cc_final: 0.8030 (tttp) REVERT: A3 9 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7864 (pp20) REVERT: A3 15 LYS cc_start: 0.8988 (tttm) cc_final: 0.8570 (tttm) REVERT: A3 66 GLU cc_start: 0.7312 (pt0) cc_final: 0.7065 (pt0) REVERT: A3 114 GLN cc_start: 0.8769 (tm-30) cc_final: 0.8529 (tm-30) REVERT: B3 7 MET cc_start: 0.8246 (tpp) cc_final: 0.7717 (tpp) REVERT: B3 9 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7933 (pt0) REVERT: B3 66 GLU cc_start: 0.7303 (pt0) cc_final: 0.7037 (pt0) REVERT: B3 223 SER cc_start: 0.9293 (t) cc_final: 0.9072 (t) REVERT: C3 7 MET cc_start: 0.7938 (tpp) cc_final: 0.7648 (tpp) REVERT: C3 209 THR cc_start: 0.8270 (p) cc_final: 0.8064 (p) REVERT: C3 223 SER cc_start: 0.9385 (t) cc_final: 0.9174 (t) REVERT: D3 9 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7898 (pp20) REVERT: E3 7 MET cc_start: 0.8253 (tpp) cc_final: 0.7722 (tpp) REVERT: E3 9 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7964 (pt0) REVERT: E3 223 SER cc_start: 0.9182 (t) cc_final: 0.8972 (t) REVERT: F3 223 SER cc_start: 0.9387 (t) cc_final: 0.9162 (t) REVERT: A4 86 MET cc_start: 0.8890 (tpt) cc_final: 0.8370 (tpt) REVERT: B4 21 ARG cc_start: 0.8003 (mtt90) cc_final: 0.7737 (mtm-85) REVERT: B4 92 ASP cc_start: 0.8814 (p0) cc_final: 0.8562 (p0) REVERT: C4 21 ARG cc_start: 0.7906 (mtt90) cc_final: 0.7570 (mtm-85) REVERT: C4 86 MET cc_start: 0.8824 (tpt) cc_final: 0.8539 (tpt) REVERT: C4 92 ASP cc_start: 0.8805 (p0) cc_final: 0.8461 (p0) REVERT: D4 86 MET cc_start: 0.8871 (tpt) cc_final: 0.8336 (tpt) REVERT: D4 100 GLN cc_start: 0.8193 (pt0) cc_final: 0.7902 (pt0) REVERT: F4 86 MET cc_start: 0.8970 (tpt) cc_final: 0.8528 (tpt) REVERT: F4 92 ASP cc_start: 0.8831 (p0) cc_final: 0.8491 (p0) REVERT: A5 7 GLU cc_start: 0.8313 (pt0) cc_final: 0.8049 (mp0) REVERT: A5 68 ASP cc_start: 0.8217 (t0) cc_final: 0.7991 (t70) REVERT: A5 238 ILE cc_start: 0.6227 (tp) cc_final: 0.5800 (tp) REVERT: B5 54 PHE cc_start: 0.8469 (t80) cc_final: 0.8149 (t80) REVERT: B5 180 GLU cc_start: 0.8335 (tt0) cc_final: 0.7961 (tt0) REVERT: B5 250 HIS cc_start: 0.6972 (m-70) cc_final: 0.6746 (m-70) REVERT: B5 273 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7756 (mm) REVERT: C5 7 GLU cc_start: 0.8355 (pt0) cc_final: 0.7981 (mp0) REVERT: C5 67 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8807 (mm) REVERT: C5 303 ASN cc_start: 0.6851 (OUTLIER) cc_final: 0.6470 (t0) REVERT: D5 42 ASP cc_start: 0.7899 (p0) cc_final: 0.7471 (p0) REVERT: D5 76 MET cc_start: 0.8284 (mmm) cc_final: 0.7910 (mmm) REVERT: D5 180 GLU cc_start: 0.8360 (tt0) cc_final: 0.7899 (tt0) REVERT: E5 7 GLU cc_start: 0.8390 (pt0) cc_final: 0.8059 (mp0) REVERT: E5 45 ARG cc_start: 0.8470 (ttp-170) cc_final: 0.7690 (ttm170) REVERT: E5 136 GLU cc_start: 0.6861 (mt-10) cc_final: 0.6623 (mt-10) REVERT: E5 210 GLN cc_start: 0.8257 (OUTLIER) cc_final: 0.7747 (mp10) REVERT: E5 321 LYS cc_start: 0.6401 (tptm) cc_final: 0.6039 (tptm) REVERT: F5 42 ASP cc_start: 0.7721 (p0) cc_final: 0.7264 (p0) REVERT: F5 76 MET cc_start: 0.8268 (mmm) cc_final: 0.7798 (mmm) REVERT: F5 180 GLU cc_start: 0.8314 (tt0) cc_final: 0.7872 (tt0) REVERT: F5 286 ASP cc_start: 0.8034 (p0) cc_final: 0.7814 (p0) REVERT: F5 315 ARG cc_start: 0.7112 (ttm170) cc_final: 0.6708 (ptm-80) REVERT: F5 383 PHE cc_start: 0.7763 (t80) cc_final: 0.7489 (t80) REVERT: G5 7 GLU cc_start: 0.8271 (mp0) cc_final: 0.7946 (pt0) REVERT: G5 27 ARG cc_start: 0.8035 (mtt90) cc_final: 0.7707 (mtt-85) REVERT: G5 68 ASP cc_start: 0.8187 (t0) cc_final: 0.7945 (t70) REVERT: G5 102 MET cc_start: 0.8633 (mmm) cc_final: 0.8148 (mmm) REVERT: G5 238 ILE cc_start: 0.6165 (tp) cc_final: 0.5745 (tp) REVERT: H5 54 PHE cc_start: 0.8481 (t80) cc_final: 0.8262 (t80) REVERT: H5 180 GLU cc_start: 0.8366 (tt0) cc_final: 0.7915 (tt0) REVERT: H5 273 LEU cc_start: 0.8123 (OUTLIER) cc_final: 0.7729 (mm) REVERT: H5 383 PHE cc_start: 0.7449 (t80) cc_final: 0.7192 (t80) REVERT: I5 7 GLU cc_start: 0.8385 (pt0) cc_final: 0.8005 (mp0) REVERT: I5 136 GLU cc_start: 0.6883 (mt-10) cc_final: 0.6681 (mt-10) REVERT: I5 238 ILE cc_start: 0.6316 (tp) cc_final: 0.5952 (tp) REVERT: I5 257 GLU cc_start: 0.7231 (pp20) cc_final: 0.6885 (pp20) REVERT: J5 42 ASP cc_start: 0.7957 (p0) cc_final: 0.7506 (p0) REVERT: J5 76 MET cc_start: 0.8338 (mmm) cc_final: 0.7529 (mmm) REVERT: J5 180 GLU cc_start: 0.8426 (tt0) cc_final: 0.8171 (tt0) REVERT: J5 252 MET cc_start: 0.7842 (ptm) cc_final: 0.7324 (ppp) REVERT: K5 7 GLU cc_start: 0.8223 (mp0) cc_final: 0.7882 (pt0) REVERT: K5 39 GLU cc_start: 0.6589 (OUTLIER) cc_final: 0.6169 (tt0) REVERT: K5 210 GLN cc_start: 0.8262 (OUTLIER) cc_final: 0.7715 (mp10) REVERT: K5 321 LYS cc_start: 0.6597 (tptt) cc_final: 0.5839 (tptp) REVERT: K5 340 ASP cc_start: 0.6803 (OUTLIER) cc_final: 0.6033 (t0) REVERT: L5 42 ASP cc_start: 0.7818 (p0) cc_final: 0.7411 (p0) REVERT: L5 180 GLU cc_start: 0.8310 (tt0) cc_final: 0.7877 (tt0) REVERT: L5 207 LYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7751 (mtmm) REVERT: L5 250 HIS cc_start: 0.7046 (m-70) cc_final: 0.6793 (m-70) REVERT: L5 252 MET cc_start: 0.7251 (ptm) cc_final: 0.7020 (ppp) REVERT: L5 315 ARG cc_start: 0.7129 (ttm170) cc_final: 0.6704 (ptm-80) REVERT: L5 383 PHE cc_start: 0.7691 (t80) cc_final: 0.7390 (t80) REVERT: A6 202 ASN cc_start: 0.8058 (t0) cc_final: 0.7819 (t0) REVERT: A6 424 ASN cc_start: 0.7612 (OUTLIER) cc_final: 0.7001 (t160) REVERT: B6 88 TRP cc_start: 0.7030 (p-90) cc_final: 0.6294 (p-90) REVERT: B6 149 GLU cc_start: 0.7294 (tp30) cc_final: 0.6912 (tp30) REVERT: B6 202 ASN cc_start: 0.7849 (t0) cc_final: 0.7561 (t0) REVERT: B6 270 THR cc_start: 0.8296 (m) cc_final: 0.8084 (m) REVERT: B6 361 GLN cc_start: 0.7291 (mt0) cc_final: 0.7033 (mt0) REVERT: C6 55 ASP cc_start: 0.8546 (OUTLIER) cc_final: 0.8007 (t0) REVERT: C6 149 GLU cc_start: 0.7325 (tp30) cc_final: 0.7065 (tp30) REVERT: C6 240 MET cc_start: 0.7594 (ptm) cc_final: 0.7378 (ptp) REVERT: C6 269 ASP cc_start: 0.8063 (p0) cc_final: 0.7713 (p0) REVERT: C6 321 ASN cc_start: 0.9264 (m110) cc_final: 0.8837 (m110) REVERT: C6 450 GLN cc_start: 0.8740 (tm-30) cc_final: 0.8367 (tm-30) REVERT: D6 202 ASN cc_start: 0.7994 (t0) cc_final: 0.7758 (t0) REVERT: D6 269 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7633 (p0) REVERT: D6 321 ASN cc_start: 0.9209 (m110) cc_final: 0.8956 (m-40) REVERT: D6 360 GLU cc_start: 0.6954 (tt0) cc_final: 0.6520 (tm-30) REVERT: D6 424 ASN cc_start: 0.7660 (OUTLIER) cc_final: 0.7055 (t160) REVERT: D6 490 ASP cc_start: 0.7520 (t70) cc_final: 0.7182 (t70) REVERT: E6 88 TRP cc_start: 0.7047 (p-90) cc_final: 0.6312 (p-90) REVERT: E6 149 GLU cc_start: 0.7293 (tp30) cc_final: 0.6921 (tp30) REVERT: E6 361 GLN cc_start: 0.7275 (mt0) cc_final: 0.6996 (mt0) REVERT: F6 1 MET cc_start: 0.3209 (tpp) cc_final: 0.2845 (tpp) REVERT: F6 55 ASP cc_start: 0.8540 (OUTLIER) cc_final: 0.8025 (t0) REVERT: F6 149 GLU cc_start: 0.7422 (tp30) cc_final: 0.7051 (tp30) REVERT: F6 312 MET cc_start: 0.8244 (tpt) cc_final: 0.8025 (tpt) REVERT: F6 318 SER cc_start: 0.9050 (m) cc_final: 0.8797 (p) REVERT: F6 321 ASN cc_start: 0.9267 (m110) cc_final: 0.8925 (m110) REVERT: F6 407 MET cc_start: 0.8456 (mmp) cc_final: 0.8113 (mmp) REVERT: F6 450 GLN cc_start: 0.8673 (tm-30) cc_final: 0.8320 (tm-30) REVERT: B7 1 MET cc_start: 0.7636 (ptm) cc_final: 0.7271 (ptp) REVERT: C7 47 MET cc_start: 0.7952 (mmm) cc_final: 0.7096 (mmm) REVERT: D7 42 ASP cc_start: 0.8921 (t0) cc_final: 0.8713 (t0) REVERT: D7 62 THR cc_start: 0.9108 (p) cc_final: 0.8813 (t) REVERT: E7 1 MET cc_start: 0.7756 (ptm) cc_final: 0.7382 (ptp) outliers start: 478 outliers final: 393 residues processed: 2748 average time/residue: 0.8512 time to fit residues: 4102.0871 Evaluate side-chains 2837 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 2425 time to evaluate : 8.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 11 SER Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain B1 residue 121 ASP Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain C1 residue 129 SER Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 86 VAL Chi-restraints excluded: chain D1 residue 129 SER Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 110 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 117 THR Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain B2 residue 170 LEU Chi-restraints excluded: chain B2 residue 185 ILE Chi-restraints excluded: chain C2 residue 15 GLN Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 117 THR Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 117 THR Chi-restraints excluded: chain D2 residue 127 VAL Chi-restraints excluded: chain D2 residue 170 LEU Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain E2 residue 170 LEU Chi-restraints excluded: chain E2 residue 185 ILE Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 184 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain A3 residue 192 THR Chi-restraints excluded: chain A3 residue 235 SER Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 14 THR Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 94 THR Chi-restraints excluded: chain B3 residue 105 ILE Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 164 THR Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 14 THR Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 41 VAL Chi-restraints excluded: chain C3 residue 62 THR Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 192 THR Chi-restraints excluded: chain C3 residue 235 SER Chi-restraints excluded: chain C3 residue 244 LEU Chi-restraints excluded: chain D3 residue 4 VAL Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 105 ILE Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain D3 residue 244 LEU Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 14 THR Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 35 VAL Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 105 ILE Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain E3 residue 164 THR Chi-restraints excluded: chain E3 residue 235 SER Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 14 THR Chi-restraints excluded: chain F3 residue 33 GLU Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 75 GLU Chi-restraints excluded: chain F3 residue 104 GLN Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 105 THR Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 20 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 63 SER Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 20 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 42 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 87 ASP Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 25 VAL Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 63 SER Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain E4 residue 110 ILE Chi-restraints excluded: chain F4 residue 20 SER Chi-restraints excluded: chain F4 residue 25 VAL Chi-restraints excluded: chain F4 residue 48 ASP Chi-restraints excluded: chain F4 residue 63 SER Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 105 THR Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 27 ARG Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 287 THR Chi-restraints excluded: chain A5 residue 288 LEU Chi-restraints excluded: chain A5 residue 332 ILE Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain A5 residue 366 THR Chi-restraints excluded: chain A5 residue 379 ASP Chi-restraints excluded: chain A5 residue 394 THR Chi-restraints excluded: chain B5 residue 58 SER Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 140 LEU Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 200 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 273 LEU Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain B5 residue 346 TYR Chi-restraints excluded: chain B5 residue 372 LEU Chi-restraints excluded: chain B5 residue 397 VAL Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 67 LEU Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 112 TYR Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 288 LEU Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 366 THR Chi-restraints excluded: chain D5 residue 58 SER Chi-restraints excluded: chain D5 residue 67 LEU Chi-restraints excluded: chain D5 residue 101 ASN Chi-restraints excluded: chain D5 residue 140 LEU Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 233 SER Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 322 VAL Chi-restraints excluded: chain D5 residue 346 TYR Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 210 GLN Chi-restraints excluded: chain E5 residue 216 ASP Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain E5 residue 329 THR Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 112 TYR Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 203 SER Chi-restraints excluded: chain F5 residue 287 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 360 ASN Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain F5 residue 398 THR Chi-restraints excluded: chain G5 residue 18 LEU Chi-restraints excluded: chain G5 residue 40 SER Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 288 LEU Chi-restraints excluded: chain G5 residue 332 ILE Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 140 LEU Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 203 SER Chi-restraints excluded: chain H5 residue 233 SER Chi-restraints excluded: chain H5 residue 273 LEU Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain H5 residue 397 VAL Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 113 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 148 SER Chi-restraints excluded: chain I5 residue 234 SER Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 288 LEU Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain I5 residue 347 VAL Chi-restraints excluded: chain J5 residue 101 ASN Chi-restraints excluded: chain J5 residue 140 LEU Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 360 ASN Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 210 GLN Chi-restraints excluded: chain K5 residue 216 ASP Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 329 THR Chi-restraints excluded: chain K5 residue 340 ASP Chi-restraints excluded: chain K5 residue 365 VAL Chi-restraints excluded: chain K5 residue 366 THR Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 156 THR Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 207 LYS Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 287 THR Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 322 VAL Chi-restraints excluded: chain L5 residue 337 SER Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 398 THR Chi-restraints excluded: chain A6 residue 27 VAL Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 135 GLU Chi-restraints excluded: chain A6 residue 146 GLU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 224 LEU Chi-restraints excluded: chain A6 residue 240 MET Chi-restraints excluded: chain A6 residue 269 ASP Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 340 ASP Chi-restraints excluded: chain A6 residue 387 THR Chi-restraints excluded: chain A6 residue 424 ASN Chi-restraints excluded: chain A6 residue 436 ASP Chi-restraints excluded: chain B6 residue 27 VAL Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 210 THR Chi-restraints excluded: chain B6 residue 217 VAL Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 325 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 407 MET Chi-restraints excluded: chain B6 residue 424 ASN Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 27 VAL Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 217 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 424 ASN Chi-restraints excluded: chain C6 residue 436 ASP Chi-restraints excluded: chain D6 residue 27 VAL Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 146 GLU Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 269 ASP Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 325 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 387 THR Chi-restraints excluded: chain D6 residue 424 ASN Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 60 SER Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 217 VAL Chi-restraints excluded: chain E6 residue 262 MET Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 436 ASP Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 55 ASP Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 262 MET Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain F6 residue 325 THR Chi-restraints excluded: chain F6 residue 393 LEU Chi-restraints excluded: chain F6 residue 424 ASN Chi-restraints excluded: chain F6 residue 436 ASP Chi-restraints excluded: chain A7 residue 7 ASP Chi-restraints excluded: chain A7 residue 66 ILE Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 80 VAL Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 96 GLN Chi-restraints excluded: chain B7 residue 101 SER Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 22 ILE Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 87 GLU Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 96 GLN Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 80 VAL Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 1088 optimal weight: 9.9990 chunk 1146 optimal weight: 0.0970 chunk 1046 optimal weight: 10.0000 chunk 1115 optimal weight: 0.6980 chunk 671 optimal weight: 6.9990 chunk 485 optimal weight: 0.0060 chunk 875 optimal weight: 6.9990 chunk 342 optimal weight: 3.9990 chunk 1008 optimal weight: 0.5980 chunk 1055 optimal weight: 0.6980 chunk 1111 optimal weight: 6.9990 overall best weight: 0.4194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 80 ASN ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 15 GLN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 6 ASN ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D2 15 GLN ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F2 69 GLN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 118 ASN A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 297 GLN ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 222 ASN ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F5 297 GLN ** G5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H5 297 GLN ** I5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J5 250 HIS K5 222 ASN ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN L5 13 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B6 463 GLN ** C6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C6 361 GLN ** D6 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E6 327 GLN ** F6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F6 361 GLN A7 48 ASN ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F7 48 ASN ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.3116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.114 98910 Z= 0.180 Angle : 0.587 14.954 134508 Z= 0.307 Chirality : 0.044 0.238 15750 Planarity : 0.004 0.057 17598 Dihedral : 4.795 24.762 13506 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 15.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.47 % Favored : 93.53 % Rotamer: Outliers : 3.62 % Allowed : 23.28 % Favored : 73.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.36 (0.07), residues: 12480 helix: 0.38 (0.09), residues: 3468 sheet: -0.78 (0.10), residues: 2694 loop : -1.71 (0.08), residues: 6318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRPB7 39 HIS 0.003 0.001 HISI5 250 PHE 0.036 0.001 PHEL5 60 TYR 0.049 0.002 TYRF2 121 ARG 0.015 0.001 ARGJ5 45 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3009 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 2615 time to evaluate : 8.146 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 64 MET cc_start: 0.8164 (ttm) cc_final: 0.7819 (mtp) REVERT: B1 77 ASP cc_start: 0.8687 (m-30) cc_final: 0.8474 (m-30) REVERT: B1 79 LYS cc_start: 0.8246 (ttpt) cc_final: 0.7924 (ttpt) REVERT: D1 64 MET cc_start: 0.8251 (mtt) cc_final: 0.7991 (mtp) REVERT: E1 64 MET cc_start: 0.8165 (mtt) cc_final: 0.7896 (mtt) REVERT: E1 79 LYS cc_start: 0.8307 (ttpt) cc_final: 0.7979 (ttpt) REVERT: F1 64 MET cc_start: 0.8189 (ttm) cc_final: 0.7836 (mtp) REVERT: A2 157 ARG cc_start: 0.6096 (mtm-85) cc_final: 0.5855 (mtp85) REVERT: B2 66 LEU cc_start: 0.8047 (tp) cc_final: 0.7767 (tp) REVERT: B2 157 ARG cc_start: 0.6126 (mtm-85) cc_final: 0.5813 (mtp85) REVERT: C2 7 GLN cc_start: 0.8385 (pt0) cc_final: 0.8106 (pt0) REVERT: C2 131 LYS cc_start: 0.8134 (tmtt) cc_final: 0.7772 (tttt) REVERT: C2 157 ARG cc_start: 0.5989 (mtm-85) cc_final: 0.5705 (mtp85) REVERT: C2 166 GLN cc_start: 0.6714 (mt0) cc_final: 0.6327 (tp40) REVERT: D2 14 LYS cc_start: 0.8727 (mtpt) cc_final: 0.8026 (mtmt) REVERT: D2 131 LYS cc_start: 0.8192 (tmtt) cc_final: 0.7936 (tttp) REVERT: D2 157 ARG cc_start: 0.6033 (mtm-85) cc_final: 0.5813 (mtp85) REVERT: E2 45 ASN cc_start: 0.8494 (t0) cc_final: 0.8205 (t0) REVERT: E2 66 LEU cc_start: 0.7768 (tp) cc_final: 0.7512 (tp) REVERT: E2 157 ARG cc_start: 0.6072 (mtm-85) cc_final: 0.5790 (mtp85) REVERT: F2 131 LYS cc_start: 0.8166 (tmtt) cc_final: 0.7891 (tttp) REVERT: A3 9 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7782 (pp20) REVERT: A3 15 LYS cc_start: 0.8939 (tttm) cc_final: 0.8517 (tttm) REVERT: A3 66 GLU cc_start: 0.7300 (pt0) cc_final: 0.7028 (pt0) REVERT: A3 114 GLN cc_start: 0.8809 (tm-30) cc_final: 0.8599 (tm-30) REVERT: B3 7 MET cc_start: 0.8180 (tpp) cc_final: 0.7723 (tpp) REVERT: B3 9 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7870 (pp20) REVERT: B3 223 SER cc_start: 0.9249 (t) cc_final: 0.9020 (t) REVERT: C3 7 MET cc_start: 0.7885 (tpp) cc_final: 0.7589 (tpp) REVERT: C3 209 THR cc_start: 0.8147 (p) cc_final: 0.7937 (p) REVERT: C3 223 SER cc_start: 0.9326 (t) cc_final: 0.9097 (t) REVERT: D3 9 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7816 (pp20) REVERT: D3 15 LYS cc_start: 0.8994 (tttm) cc_final: 0.8521 (tttm) REVERT: E3 7 MET cc_start: 0.8189 (tpp) cc_final: 0.7722 (tpp) REVERT: E3 9 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7917 (pt0) REVERT: E3 176 MET cc_start: 0.8713 (mmm) cc_final: 0.7937 (mmm) REVERT: F3 223 SER cc_start: 0.9326 (t) cc_final: 0.9074 (t) REVERT: A4 86 MET cc_start: 0.8820 (tpt) cc_final: 0.8351 (tpt) REVERT: B4 21 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7807 (mtm-85) REVERT: B4 92 ASP cc_start: 0.8762 (p0) cc_final: 0.8357 (p0) REVERT: B4 118 GLN cc_start: 0.6882 (mm-40) cc_final: 0.6681 (mm-40) REVERT: C4 21 ARG cc_start: 0.8017 (mtt90) cc_final: 0.7816 (mtm-85) REVERT: C4 92 ASP cc_start: 0.8760 (p0) cc_final: 0.8477 (p0) REVERT: D4 74 PHE cc_start: 0.8673 (p90) cc_final: 0.8473 (p90) REVERT: D4 86 MET cc_start: 0.8806 (tpt) cc_final: 0.8210 (tpt) REVERT: D4 100 GLN cc_start: 0.7985 (pt0) cc_final: 0.7730 (pt0) REVERT: F4 86 MET cc_start: 0.8935 (tpt) cc_final: 0.8218 (tpt) REVERT: F4 92 ASP cc_start: 0.8823 (p0) cc_final: 0.8479 (p0) REVERT: A5 30 TYR cc_start: 0.8461 (m-80) cc_final: 0.8177 (m-80) REVERT: A5 68 ASP cc_start: 0.8145 (t0) cc_final: 0.7935 (t70) REVERT: A5 210 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7894 (mt0) REVERT: A5 218 GLN cc_start: 0.7988 (mm-40) cc_final: 0.7738 (mm-40) REVERT: A5 238 ILE cc_start: 0.6163 (tp) cc_final: 0.5758 (tp) REVERT: A5 257 GLU cc_start: 0.6843 (pp20) cc_final: 0.6604 (pp20) REVERT: A5 340 ASP cc_start: 0.6457 (OUTLIER) cc_final: 0.6013 (t0) REVERT: A5 363 TYR cc_start: 0.8112 (p90) cc_final: 0.7713 (p90) REVERT: B5 54 PHE cc_start: 0.8344 (t80) cc_final: 0.8135 (t80) REVERT: B5 180 GLU cc_start: 0.8308 (tt0) cc_final: 0.7937 (tt0) REVERT: B5 273 LEU cc_start: 0.8104 (OUTLIER) cc_final: 0.7712 (mm) REVERT: C5 7 GLU cc_start: 0.8417 (pt0) cc_final: 0.8057 (mp0) REVERT: C5 190 GLN cc_start: 0.7974 (mt0) cc_final: 0.7755 (mt0) REVERT: C5 238 ILE cc_start: 0.6325 (tp) cc_final: 0.5916 (tp) REVERT: C5 272 ARG cc_start: 0.7293 (tpt90) cc_final: 0.6772 (tpt90) REVERT: C5 303 ASN cc_start: 0.6806 (OUTLIER) cc_final: 0.6442 (t0) REVERT: D5 42 ASP cc_start: 0.7889 (p0) cc_final: 0.7504 (p0) REVERT: D5 76 MET cc_start: 0.8335 (mmm) cc_final: 0.7957 (mmm) REVERT: D5 180 GLU cc_start: 0.8323 (tt0) cc_final: 0.7862 (tt0) REVERT: E5 7 GLU cc_start: 0.8264 (pt0) cc_final: 0.8031 (mp0) REVERT: E5 45 ARG cc_start: 0.8380 (ttp-170) cc_final: 0.7614 (ttm170) REVERT: E5 198 GLN cc_start: 0.8075 (mm-40) cc_final: 0.7837 (mm-40) REVERT: E5 210 GLN cc_start: 0.8172 (OUTLIER) cc_final: 0.7657 (mp10) REVERT: E5 303 ASN cc_start: 0.6477 (t0) cc_final: 0.6266 (t0) REVERT: E5 321 LYS cc_start: 0.6302 (tptm) cc_final: 0.5869 (tptm) REVERT: E5 340 ASP cc_start: 0.6656 (OUTLIER) cc_final: 0.5973 (t0) REVERT: F5 42 ASP cc_start: 0.7695 (p0) cc_final: 0.7267 (p0) REVERT: F5 180 GLU cc_start: 0.8246 (tt0) cc_final: 0.7837 (tt0) REVERT: F5 218 GLN cc_start: 0.6833 (tp40) cc_final: 0.6498 (tp40) REVERT: F5 286 ASP cc_start: 0.8031 (p0) cc_final: 0.7830 (p0) REVERT: G5 6 ASN cc_start: 0.8185 (m110) cc_final: 0.7855 (m110) REVERT: G5 7 GLU cc_start: 0.8247 (mp0) cc_final: 0.7921 (pt0) REVERT: G5 102 MET cc_start: 0.8507 (mmm) cc_final: 0.8302 (mmm) REVERT: G5 238 ILE cc_start: 0.6049 (tp) cc_final: 0.5715 (tp) REVERT: G5 340 ASP cc_start: 0.6481 (OUTLIER) cc_final: 0.5921 (t0) REVERT: H5 49 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7743 (mt-10) REVERT: H5 54 PHE cc_start: 0.8324 (t80) cc_final: 0.8040 (t80) REVERT: H5 180 GLU cc_start: 0.8324 (tt0) cc_final: 0.7909 (tt0) REVERT: H5 273 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7679 (mm) REVERT: H5 320 GLN cc_start: 0.5797 (OUTLIER) cc_final: 0.4955 (pm20) REVERT: I5 7 GLU cc_start: 0.8409 (pt0) cc_final: 0.8068 (mp0) REVERT: I5 136 GLU cc_start: 0.6868 (mt-10) cc_final: 0.6667 (mt-10) REVERT: I5 238 ILE cc_start: 0.6350 (tp) cc_final: 0.5995 (tp) REVERT: I5 272 ARG cc_start: 0.7383 (tpt90) cc_final: 0.6767 (tpt90) REVERT: J5 42 ASP cc_start: 0.7918 (p0) cc_final: 0.7477 (p0) REVERT: J5 76 MET cc_start: 0.8305 (mmm) cc_final: 0.7479 (mmm) REVERT: J5 180 GLU cc_start: 0.8384 (tt0) cc_final: 0.7990 (tt0) REVERT: J5 252 MET cc_start: 0.7746 (ptm) cc_final: 0.7417 (ppp) REVERT: J5 342 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7424 (mm-30) REVERT: K5 6 ASN cc_start: 0.8153 (m110) cc_final: 0.7786 (m110) REVERT: K5 7 GLU cc_start: 0.8226 (mp0) cc_final: 0.7828 (pt0) REVERT: K5 39 GLU cc_start: 0.6411 (OUTLIER) cc_final: 0.5810 (tt0) REVERT: K5 51 LEU cc_start: 0.8452 (tp) cc_final: 0.8114 (tt) REVERT: K5 210 GLN cc_start: 0.8193 (OUTLIER) cc_final: 0.7628 (mp10) REVERT: K5 272 ARG cc_start: 0.7254 (tpt90) cc_final: 0.6624 (tpt90) REVERT: K5 303 ASN cc_start: 0.6496 (t0) cc_final: 0.6261 (t0) REVERT: K5 321 LYS cc_start: 0.6366 (tptt) cc_final: 0.5662 (tptp) REVERT: K5 340 ASP cc_start: 0.6753 (p0) cc_final: 0.5975 (t0) REVERT: L5 42 ASP cc_start: 0.7791 (p0) cc_final: 0.7351 (p0) REVERT: L5 180 GLU cc_start: 0.8248 (tt0) cc_final: 0.7879 (tt0) REVERT: L5 184 GLN cc_start: 0.9077 (mt0) cc_final: 0.8800 (mt0) REVERT: L5 381 ARG cc_start: 0.5638 (OUTLIER) cc_final: 0.5431 (mtm110) REVERT: L5 383 PHE cc_start: 0.7690 (t80) cc_final: 0.7373 (t80) REVERT: A6 276 ASN cc_start: 0.8762 (t0) cc_final: 0.8329 (t0) REVERT: A6 424 ASN cc_start: 0.7182 (OUTLIER) cc_final: 0.6521 (t0) REVERT: A6 468 ARG cc_start: 0.8347 (tpt90) cc_final: 0.8129 (tpt90) REVERT: B6 88 TRP cc_start: 0.7032 (p-90) cc_final: 0.6335 (p-90) REVERT: B6 149 GLU cc_start: 0.7363 (tp30) cc_final: 0.7000 (tp30) REVERT: B6 276 ASN cc_start: 0.8765 (t0) cc_final: 0.8292 (t0) REVERT: C6 55 ASP cc_start: 0.8539 (OUTLIER) cc_final: 0.8072 (t0) REVERT: C6 149 GLU cc_start: 0.7299 (tp30) cc_final: 0.7075 (tp30) REVERT: C6 223 LYS cc_start: 0.7997 (tttm) cc_final: 0.7780 (tttm) REVERT: C6 269 ASP cc_start: 0.8143 (p0) cc_final: 0.7716 (p0) REVERT: C6 318 SER cc_start: 0.9020 (m) cc_final: 0.8817 (p) REVERT: C6 321 ASN cc_start: 0.9240 (m110) cc_final: 0.8852 (m110) REVERT: C6 450 GLN cc_start: 0.8702 (tm-30) cc_final: 0.8355 (tm-30) REVERT: D6 269 ASP cc_start: 0.8088 (OUTLIER) cc_final: 0.7572 (p0) REVERT: D6 321 ASN cc_start: 0.9143 (m110) cc_final: 0.8923 (m110) REVERT: D6 360 GLU cc_start: 0.6884 (tt0) cc_final: 0.6454 (tm-30) REVERT: D6 424 ASN cc_start: 0.7080 (OUTLIER) cc_final: 0.6463 (t160) REVERT: D6 490 ASP cc_start: 0.7508 (t70) cc_final: 0.7169 (t70) REVERT: E6 88 TRP cc_start: 0.7039 (p-90) cc_final: 0.6379 (p-90) REVERT: E6 149 GLU cc_start: 0.7343 (tp30) cc_final: 0.6985 (tp30) REVERT: E6 361 GLN cc_start: 0.7088 (mt0) cc_final: 0.6882 (mt0) REVERT: F6 149 GLU cc_start: 0.7434 (tp30) cc_final: 0.7101 (tp30) REVERT: F6 223 LYS cc_start: 0.8017 (tttm) cc_final: 0.7789 (tttm) REVERT: F6 240 MET cc_start: 0.7444 (ptm) cc_final: 0.7088 (ptp) REVERT: F6 321 ASN cc_start: 0.9240 (m110) cc_final: 0.8873 (m110) REVERT: F6 338 TYR cc_start: 0.7979 (m-80) cc_final: 0.7742 (m-80) REVERT: F6 450 GLN cc_start: 0.8674 (tm-30) cc_final: 0.8305 (tm-30) REVERT: B7 1 MET cc_start: 0.7647 (ptm) cc_final: 0.7336 (ptp) REVERT: C7 42 ASP cc_start: 0.8918 (t0) cc_final: 0.8614 (t0) REVERT: C7 47 MET cc_start: 0.8078 (mmm) cc_final: 0.7174 (mmm) REVERT: D7 42 ASP cc_start: 0.8914 (t0) cc_final: 0.8677 (t0) REVERT: E7 1 MET cc_start: 0.7719 (ptm) cc_final: 0.7402 (ptp) REVERT: E7 47 MET cc_start: 0.8282 (mmm) cc_final: 0.8062 (mmm) REVERT: F7 42 ASP cc_start: 0.8885 (t0) cc_final: 0.8634 (t0) outliers start: 394 outliers final: 308 residues processed: 2812 average time/residue: 0.8297 time to fit residues: 4118.6277 Evaluate side-chains 2765 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 2437 time to evaluate : 8.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 11 SER Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 11 SER Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 73 LYS Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain E1 residue 121 ASP Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 110 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 117 THR Chi-restraints excluded: chain A2 residue 170 LEU Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 117 THR Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 117 THR Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 75 GLU Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 14 THR Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 105 ILE Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 14 THR Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 41 VAL Chi-restraints excluded: chain C3 residue 62 THR Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 192 THR Chi-restraints excluded: chain C3 residue 235 SER Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 75 GLU Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 164 THR Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 14 THR Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 97 LEU Chi-restraints excluded: chain E3 residue 105 ILE Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 14 THR Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 104 GLN Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain A4 residue 116 ASP Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 79 ILE Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 9 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 25 VAL Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 99 CYS Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain F4 residue 25 VAL Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 27 ARG Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 73 THR Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 210 GLN Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 288 LEU Chi-restraints excluded: chain A5 residue 332 ILE Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 140 LEU Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 273 LEU Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 112 TYR Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 148 SER Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 288 LEU Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain C5 residue 365 VAL Chi-restraints excluded: chain D5 residue 101 ASN Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 210 GLN Chi-restraints excluded: chain E5 residue 216 ASP Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain E5 residue 340 ASP Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 112 TYR Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain F5 residue 398 THR Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 73 THR Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 148 SER Chi-restraints excluded: chain G5 residue 216 ASP Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 88 LEU Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 140 LEU Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 273 LEU Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 320 GLN Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 73 THR Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 288 LEU Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain J5 residue 101 ASN Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain J5 residue 397 VAL Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 113 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 210 GLN Chi-restraints excluded: chain K5 residue 216 ASP Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 365 VAL Chi-restraints excluded: chain L5 residue 13 ASN Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 156 THR Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 233 SER Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain L5 residue 398 THR Chi-restraints excluded: chain A6 residue 6 GLU Chi-restraints excluded: chain A6 residue 27 VAL Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 146 GLU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 424 ASN Chi-restraints excluded: chain B6 residue 27 VAL Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 210 THR Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 407 MET Chi-restraints excluded: chain B6 residue 424 ASN Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain B6 residue 463 GLN Chi-restraints excluded: chain C6 residue 27 VAL Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain D6 residue 6 GLU Chi-restraints excluded: chain D6 residue 27 VAL Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 146 GLU Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 250 ILE Chi-restraints excluded: chain D6 residue 269 ASP Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 325 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 424 ASN Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 234 VAL Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain A7 residue 7 ASP Chi-restraints excluded: chain A7 residue 66 ILE Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 66 ILE Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 96 GLN Chi-restraints excluded: chain B7 residue 101 SER Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 22 ILE Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 87 GLU Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain D7 residue 96 GLN Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 66 ILE Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 732 optimal weight: 0.9980 chunk 1179 optimal weight: 0.6980 chunk 719 optimal weight: 6.9990 chunk 559 optimal weight: 4.9990 chunk 820 optimal weight: 4.9990 chunk 1237 optimal weight: 6.9990 chunk 1138 optimal weight: 3.9990 chunk 985 optimal weight: 8.9990 chunk 102 optimal weight: 0.7980 chunk 761 optimal weight: 1.9990 chunk 604 optimal weight: 6.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 80 ASN C1 80 ASN ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 80 ASN ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 15 GLN ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2 166 GLN ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D3 103 GLN ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN B5 66 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 250 HIS ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 11 GLN ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 157 GLN ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 118 ASN ** G5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 11 GLN ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J5 235 ASN K5 11 GLN ** K5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN L5 13 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L5 297 GLN ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E6 463 GLN ** F6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C7 50 ASN ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E7 50 ASN ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7798 moved from start: 0.3003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.135 98910 Z= 0.275 Angle : 0.631 14.354 134508 Z= 0.329 Chirality : 0.045 0.243 15750 Planarity : 0.004 0.055 17598 Dihedral : 4.904 24.451 13506 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 17.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 3.42 % Allowed : 24.15 % Favored : 72.43 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 12480 helix: 0.45 (0.09), residues: 3432 sheet: -0.74 (0.10), residues: 2658 loop : -1.71 (0.07), residues: 6390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRPF7 39 HIS 0.004 0.001 HISD5 302 PHE 0.035 0.002 PHEF5 60 TYR 0.051 0.002 TYRB2 121 ARG 0.017 0.001 ARGJ5 45 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2836 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 2463 time to evaluate : 8.344 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A1 64 MET cc_start: 0.8230 (ttm) cc_final: 0.7880 (mtp) REVERT: B1 77 ASP cc_start: 0.8734 (m-30) cc_final: 0.8493 (m-30) REVERT: B1 79 LYS cc_start: 0.8243 (ttpt) cc_final: 0.7899 (ttpt) REVERT: E1 64 MET cc_start: 0.8207 (mtt) cc_final: 0.7934 (mtt) REVERT: E1 79 LYS cc_start: 0.8332 (ttpt) cc_final: 0.7985 (ttpt) REVERT: F1 64 MET cc_start: 0.8260 (ttm) cc_final: 0.7907 (mtp) REVERT: A2 157 ARG cc_start: 0.6114 (mtm-85) cc_final: 0.5817 (mtp85) REVERT: B2 157 ARG cc_start: 0.6040 (mtm-85) cc_final: 0.5758 (mtp85) REVERT: C2 7 GLN cc_start: 0.8509 (pt0) cc_final: 0.8236 (pt0) REVERT: C2 131 LYS cc_start: 0.8145 (tmtt) cc_final: 0.7784 (tttt) REVERT: C2 166 GLN cc_start: 0.6743 (mt0) cc_final: 0.6227 (tp40) REVERT: D2 14 LYS cc_start: 0.8870 (mtpt) cc_final: 0.8242 (mtmt) REVERT: D2 131 LYS cc_start: 0.8276 (tmtt) cc_final: 0.8060 (tttp) REVERT: D2 157 ARG cc_start: 0.6112 (mtm-85) cc_final: 0.5880 (mtp85) REVERT: E2 45 ASN cc_start: 0.8512 (t0) cc_final: 0.8208 (t0) REVERT: E2 66 LEU cc_start: 0.7815 (tp) cc_final: 0.7540 (tp) REVERT: E2 157 ARG cc_start: 0.6118 (mtm-85) cc_final: 0.5796 (mtp85) REVERT: F2 131 LYS cc_start: 0.8275 (tmtt) cc_final: 0.7955 (tttp) REVERT: A3 9 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7828 (pp20) REVERT: A3 66 GLU cc_start: 0.7298 (pt0) cc_final: 0.7033 (pt0) REVERT: B3 7 MET cc_start: 0.8263 (tpp) cc_final: 0.7733 (tpp) REVERT: B3 9 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7885 (pp20) REVERT: B3 223 SER cc_start: 0.9284 (t) cc_final: 0.9073 (t) REVERT: C3 7 MET cc_start: 0.8000 (tpp) cc_final: 0.7706 (tpp) REVERT: C3 209 THR cc_start: 0.8200 (p) cc_final: 0.7993 (p) REVERT: C3 223 SER cc_start: 0.9376 (t) cc_final: 0.9159 (t) REVERT: D3 9 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7857 (pp20) REVERT: E3 7 MET cc_start: 0.8282 (tpp) cc_final: 0.7742 (tpp) REVERT: E3 9 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7896 (pp20) REVERT: E3 176 MET cc_start: 0.8750 (mmm) cc_final: 0.7891 (mmm) REVERT: F3 223 SER cc_start: 0.9390 (t) cc_final: 0.9167 (t) REVERT: B4 21 ARG cc_start: 0.8098 (mtt90) cc_final: 0.7863 (mtm-85) REVERT: B4 92 ASP cc_start: 0.8828 (p0) cc_final: 0.8550 (p0) REVERT: B4 108 GLU cc_start: 0.8753 (tt0) cc_final: 0.8499 (tt0) REVERT: C4 21 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7683 (mtm-85) REVERT: C4 86 MET cc_start: 0.8721 (tpt) cc_final: 0.8499 (tpt) REVERT: C4 92 ASP cc_start: 0.8794 (p0) cc_final: 0.8462 (p0) REVERT: D4 100 GLN cc_start: 0.8029 (pt0) cc_final: 0.7817 (pt0) REVERT: D4 109 MET cc_start: 0.8932 (mmp) cc_final: 0.8709 (mmp) REVERT: F4 86 MET cc_start: 0.8959 (tpt) cc_final: 0.8599 (tpt) REVERT: F4 92 ASP cc_start: 0.8817 (p0) cc_final: 0.8470 (p0) REVERT: A5 7 GLU cc_start: 0.8255 (mp0) cc_final: 0.7846 (pt0) REVERT: A5 210 GLN cc_start: 0.8165 (OUTLIER) cc_final: 0.7952 (mt0) REVERT: A5 218 GLN cc_start: 0.7975 (mm-40) cc_final: 0.7727 (mm-40) REVERT: A5 238 ILE cc_start: 0.6256 (tp) cc_final: 0.5869 (tp) REVERT: A5 363 TYR cc_start: 0.8075 (p90) cc_final: 0.7740 (p90) REVERT: B5 5 PHE cc_start: 0.7904 (t80) cc_final: 0.7532 (t80) REVERT: B5 54 PHE cc_start: 0.8436 (t80) cc_final: 0.8231 (t80) REVERT: B5 180 GLU cc_start: 0.8345 (tt0) cc_final: 0.8001 (tt0) REVERT: B5 273 LEU cc_start: 0.8147 (OUTLIER) cc_final: 0.7748 (mm) REVERT: C5 7 GLU cc_start: 0.8387 (pt0) cc_final: 0.8038 (mp0) REVERT: C5 27 ARG cc_start: 0.7950 (mtt90) cc_final: 0.7748 (mtt-85) REVERT: C5 238 ILE cc_start: 0.6402 (tp) cc_final: 0.6001 (tp) REVERT: C5 303 ASN cc_start: 0.6812 (OUTLIER) cc_final: 0.6464 (t0) REVERT: C5 340 ASP cc_start: 0.6700 (OUTLIER) cc_final: 0.5954 (t0) REVERT: D5 42 ASP cc_start: 0.7913 (p0) cc_final: 0.7525 (p0) REVERT: D5 76 MET cc_start: 0.8295 (mmm) cc_final: 0.7912 (mmm) REVERT: D5 113 THR cc_start: 0.7014 (t) cc_final: 0.6762 (t) REVERT: D5 180 GLU cc_start: 0.8385 (tt0) cc_final: 0.7927 (tt0) REVERT: E5 7 GLU cc_start: 0.8332 (pt0) cc_final: 0.8062 (mp0) REVERT: E5 45 ARG cc_start: 0.8476 (ttp-170) cc_final: 0.7634 (ttm170) REVERT: E5 198 GLN cc_start: 0.8090 (mm-40) cc_final: 0.7850 (mm-40) REVERT: E5 210 GLN cc_start: 0.8199 (OUTLIER) cc_final: 0.7701 (mp10) REVERT: E5 222 ASN cc_start: 0.8151 (t0) cc_final: 0.7827 (t0) REVERT: E5 303 ASN cc_start: 0.6484 (t0) cc_final: 0.6266 (t0) REVERT: E5 340 ASP cc_start: 0.6509 (OUTLIER) cc_final: 0.6014 (t0) REVERT: F5 42 ASP cc_start: 0.7720 (p0) cc_final: 0.7272 (p0) REVERT: F5 180 GLU cc_start: 0.8328 (tt0) cc_final: 0.7940 (tt0) REVERT: F5 184 GLN cc_start: 0.9080 (mt0) cc_final: 0.8785 (mt0) REVERT: G5 7 GLU cc_start: 0.8263 (mp0) cc_final: 0.7931 (pt0) REVERT: G5 27 ARG cc_start: 0.8014 (mtt90) cc_final: 0.7658 (mtt-85) REVERT: G5 45 ARG cc_start: 0.8629 (mtm-85) cc_final: 0.8383 (ttm170) REVERT: G5 102 MET cc_start: 0.8579 (mmm) cc_final: 0.8326 (mmm) REVERT: G5 238 ILE cc_start: 0.6242 (tp) cc_final: 0.5813 (tp) REVERT: H5 49 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7730 (mt-10) REVERT: H5 54 PHE cc_start: 0.8394 (t80) cc_final: 0.8132 (t80) REVERT: H5 180 GLU cc_start: 0.8399 (tt0) cc_final: 0.7959 (tt0) REVERT: H5 273 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7749 (mm) REVERT: H5 297 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7352 (mm110) REVERT: H5 320 GLN cc_start: 0.5845 (OUTLIER) cc_final: 0.4977 (pm20) REVERT: H5 341 PHE cc_start: 0.7379 (m-80) cc_final: 0.7177 (m-10) REVERT: H5 342 GLU cc_start: 0.7700 (mt-10) cc_final: 0.6932 (mm-30) REVERT: I5 7 GLU cc_start: 0.8394 (pt0) cc_final: 0.8045 (mp0) REVERT: I5 238 ILE cc_start: 0.6341 (tp) cc_final: 0.5989 (tp) REVERT: I5 303 ASN cc_start: 0.6739 (t0) cc_final: 0.6511 (t0) REVERT: J5 42 ASP cc_start: 0.7920 (p0) cc_final: 0.7480 (p0) REVERT: J5 76 MET cc_start: 0.8347 (mmm) cc_final: 0.7530 (mmm) REVERT: J5 180 GLU cc_start: 0.8441 (tt0) cc_final: 0.8184 (tt0) REVERT: J5 225 ASP cc_start: 0.6948 (m-30) cc_final: 0.6731 (t0) REVERT: J5 252 MET cc_start: 0.7778 (ptm) cc_final: 0.7351 (ppp) REVERT: J5 342 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7471 (mm-30) REVERT: K5 39 GLU cc_start: 0.6538 (OUTLIER) cc_final: 0.6155 (tt0) REVERT: K5 76 MET cc_start: 0.7798 (ttp) cc_final: 0.7548 (ttp) REVERT: K5 210 GLN cc_start: 0.8222 (OUTLIER) cc_final: 0.7677 (mp10) REVERT: K5 321 LYS cc_start: 0.6457 (tptt) cc_final: 0.5789 (tptp) REVERT: L5 42 ASP cc_start: 0.7804 (p0) cc_final: 0.7365 (p0) REVERT: L5 180 GLU cc_start: 0.8320 (tt0) cc_final: 0.7910 (tt0) REVERT: L5 184 GLN cc_start: 0.9093 (mt0) cc_final: 0.8811 (mt0) REVERT: L5 207 LYS cc_start: 0.8120 (OUTLIER) cc_final: 0.7272 (mtmm) REVERT: L5 381 ARG cc_start: 0.5779 (OUTLIER) cc_final: 0.5552 (mtm110) REVERT: L5 383 PHE cc_start: 0.7724 (t80) cc_final: 0.7399 (t80) REVERT: A6 276 ASN cc_start: 0.8799 (t0) cc_final: 0.8369 (t0) REVERT: A6 326 MET cc_start: 0.6773 (OUTLIER) cc_final: 0.6443 (ttm) REVERT: A6 424 ASN cc_start: 0.7461 (OUTLIER) cc_final: 0.6845 (t160) REVERT: B6 88 TRP cc_start: 0.7072 (p-90) cc_final: 0.6391 (p-90) REVERT: B6 149 GLU cc_start: 0.7446 (tp30) cc_final: 0.7239 (tp30) REVERT: B6 270 THR cc_start: 0.8354 (m) cc_final: 0.8150 (m) REVERT: B6 361 GLN cc_start: 0.7070 (mt0) cc_final: 0.6708 (mt0) REVERT: C6 55 ASP cc_start: 0.8514 (OUTLIER) cc_final: 0.7996 (t0) REVERT: C6 149 GLU cc_start: 0.7341 (tp30) cc_final: 0.7067 (tp30) REVERT: C6 269 ASP cc_start: 0.8109 (p0) cc_final: 0.7708 (p0) REVERT: C6 312 MET cc_start: 0.8433 (tpt) cc_final: 0.7914 (tpt) REVERT: C6 318 SER cc_start: 0.9029 (m) cc_final: 0.8757 (p) REVERT: C6 321 ASN cc_start: 0.9257 (m110) cc_final: 0.8839 (m110) REVERT: C6 424 ASN cc_start: 0.7259 (OUTLIER) cc_final: 0.6671 (t160) REVERT: C6 450 GLN cc_start: 0.8722 (tm-30) cc_final: 0.8347 (tm-30) REVERT: D6 269 ASP cc_start: 0.8099 (OUTLIER) cc_final: 0.7603 (p0) REVERT: D6 318 SER cc_start: 0.9000 (m) cc_final: 0.8734 (p) REVERT: D6 321 ASN cc_start: 0.9207 (m110) cc_final: 0.8942 (m-40) REVERT: D6 361 GLN cc_start: 0.7065 (mt0) cc_final: 0.6668 (mt0) REVERT: D6 424 ASN cc_start: 0.7350 (OUTLIER) cc_final: 0.6706 (t160) REVERT: D6 490 ASP cc_start: 0.7501 (t70) cc_final: 0.7216 (t70) REVERT: E6 88 TRP cc_start: 0.7035 (p-90) cc_final: 0.6343 (p-90) REVERT: E6 149 GLU cc_start: 0.7402 (tp30) cc_final: 0.7183 (tp30) REVERT: E6 361 GLN cc_start: 0.7173 (mt0) cc_final: 0.6936 (mt0) REVERT: F6 149 GLU cc_start: 0.7517 (tp30) cc_final: 0.7142 (tp30) REVERT: F6 321 ASN cc_start: 0.9253 (m110) cc_final: 0.8813 (m110) REVERT: F6 450 GLN cc_start: 0.8668 (tm-30) cc_final: 0.8282 (tm-30) REVERT: A7 42 ASP cc_start: 0.8634 (t70) cc_final: 0.8275 (t0) REVERT: B7 1 MET cc_start: 0.7737 (ptm) cc_final: 0.7452 (ptp) REVERT: C7 16 ARG cc_start: 0.6098 (mtt180) cc_final: 0.5894 (mtt90) REVERT: C7 47 MET cc_start: 0.8083 (mmm) cc_final: 0.7170 (mmm) REVERT: C7 94 ARG cc_start: 0.8051 (ttm170) cc_final: 0.7713 (ttm-80) REVERT: E7 1 MET cc_start: 0.7796 (ptm) cc_final: 0.7515 (ptp) outliers start: 373 outliers final: 325 residues processed: 2652 average time/residue: 0.8360 time to fit residues: 3865.8821 Evaluate side-chains 2752 residues out of total 10902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 2405 time to evaluate : 8.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A1 residue 11 SER Chi-restraints excluded: chain A1 residue 58 VAL Chi-restraints excluded: chain B1 residue 11 SER Chi-restraints excluded: chain B1 residue 58 VAL Chi-restraints excluded: chain C1 residue 58 VAL Chi-restraints excluded: chain C1 residue 129 SER Chi-restraints excluded: chain D1 residue 11 SER Chi-restraints excluded: chain D1 residue 58 VAL Chi-restraints excluded: chain D1 residue 73 LYS Chi-restraints excluded: chain E1 residue 11 SER Chi-restraints excluded: chain E1 residue 58 VAL Chi-restraints excluded: chain F1 residue 9 ASN Chi-restraints excluded: chain F1 residue 58 VAL Chi-restraints excluded: chain A2 residue 73 VAL Chi-restraints excluded: chain A2 residue 110 VAL Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 117 THR Chi-restraints excluded: chain B2 residue 73 VAL Chi-restraints excluded: chain B2 residue 116 LEU Chi-restraints excluded: chain B2 residue 117 THR Chi-restraints excluded: chain B2 residue 170 LEU Chi-restraints excluded: chain C2 residue 15 GLN Chi-restraints excluded: chain C2 residue 73 VAL Chi-restraints excluded: chain C2 residue 110 VAL Chi-restraints excluded: chain C2 residue 116 LEU Chi-restraints excluded: chain C2 residue 117 THR Chi-restraints excluded: chain C2 residue 184 LEU Chi-restraints excluded: chain C2 residue 190 LEU Chi-restraints excluded: chain D2 residue 73 VAL Chi-restraints excluded: chain D2 residue 116 LEU Chi-restraints excluded: chain D2 residue 117 THR Chi-restraints excluded: chain D2 residue 190 LEU Chi-restraints excluded: chain E2 residue 73 VAL Chi-restraints excluded: chain E2 residue 116 LEU Chi-restraints excluded: chain E2 residue 117 THR Chi-restraints excluded: chain F2 residue 73 VAL Chi-restraints excluded: chain F2 residue 116 LEU Chi-restraints excluded: chain F2 residue 190 LEU Chi-restraints excluded: chain A3 residue 9 GLU Chi-restraints excluded: chain A3 residue 20 ILE Chi-restraints excluded: chain A3 residue 35 VAL Chi-restraints excluded: chain A3 residue 74 VAL Chi-restraints excluded: chain A3 residue 105 ILE Chi-restraints excluded: chain A3 residue 119 VAL Chi-restraints excluded: chain A3 residue 164 THR Chi-restraints excluded: chain B3 residue 9 GLU Chi-restraints excluded: chain B3 residue 14 THR Chi-restraints excluded: chain B3 residue 20 ILE Chi-restraints excluded: chain B3 residue 35 VAL Chi-restraints excluded: chain B3 residue 74 VAL Chi-restraints excluded: chain B3 residue 75 GLU Chi-restraints excluded: chain B3 residue 94 THR Chi-restraints excluded: chain B3 residue 119 VAL Chi-restraints excluded: chain B3 residue 151 ILE Chi-restraints excluded: chain B3 residue 235 SER Chi-restraints excluded: chain C3 residue 14 THR Chi-restraints excluded: chain C3 residue 35 VAL Chi-restraints excluded: chain C3 residue 41 VAL Chi-restraints excluded: chain C3 residue 62 THR Chi-restraints excluded: chain C3 residue 69 VAL Chi-restraints excluded: chain C3 residue 105 ILE Chi-restraints excluded: chain C3 residue 119 VAL Chi-restraints excluded: chain C3 residue 151 ILE Chi-restraints excluded: chain C3 residue 164 THR Chi-restraints excluded: chain C3 residue 192 THR Chi-restraints excluded: chain C3 residue 235 SER Chi-restraints excluded: chain D3 residue 4 VAL Chi-restraints excluded: chain D3 residue 9 GLU Chi-restraints excluded: chain D3 residue 20 ILE Chi-restraints excluded: chain D3 residue 35 VAL Chi-restraints excluded: chain D3 residue 41 VAL Chi-restraints excluded: chain D3 residue 74 VAL Chi-restraints excluded: chain D3 residue 105 ILE Chi-restraints excluded: chain D3 residue 119 VAL Chi-restraints excluded: chain D3 residue 164 THR Chi-restraints excluded: chain D3 residue 235 SER Chi-restraints excluded: chain E3 residue 9 GLU Chi-restraints excluded: chain E3 residue 14 THR Chi-restraints excluded: chain E3 residue 20 ILE Chi-restraints excluded: chain E3 residue 69 VAL Chi-restraints excluded: chain E3 residue 74 VAL Chi-restraints excluded: chain E3 residue 75 GLU Chi-restraints excluded: chain E3 residue 105 ILE Chi-restraints excluded: chain E3 residue 119 VAL Chi-restraints excluded: chain E3 residue 151 ILE Chi-restraints excluded: chain F3 residue 4 VAL Chi-restraints excluded: chain F3 residue 14 THR Chi-restraints excluded: chain F3 residue 35 VAL Chi-restraints excluded: chain F3 residue 41 VAL Chi-restraints excluded: chain F3 residue 69 VAL Chi-restraints excluded: chain F3 residue 74 VAL Chi-restraints excluded: chain F3 residue 104 GLN Chi-restraints excluded: chain F3 residue 105 ILE Chi-restraints excluded: chain F3 residue 119 VAL Chi-restraints excluded: chain F3 residue 151 ILE Chi-restraints excluded: chain F3 residue 164 THR Chi-restraints excluded: chain F3 residue 235 SER Chi-restraints excluded: chain F3 residue 244 LEU Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 20 SER Chi-restraints excluded: chain A4 residue 41 VAL Chi-restraints excluded: chain A4 residue 105 THR Chi-restraints excluded: chain A4 residue 110 ILE Chi-restraints excluded: chain B4 residue 9 SER Chi-restraints excluded: chain B4 residue 25 VAL Chi-restraints excluded: chain B4 residue 41 VAL Chi-restraints excluded: chain B4 residue 64 THR Chi-restraints excluded: chain B4 residue 105 THR Chi-restraints excluded: chain B4 residue 110 ILE Chi-restraints excluded: chain C4 residue 25 VAL Chi-restraints excluded: chain C4 residue 105 THR Chi-restraints excluded: chain C4 residue 110 ILE Chi-restraints excluded: chain C4 residue 116 ASP Chi-restraints excluded: chain D4 residue 9 SER Chi-restraints excluded: chain D4 residue 25 VAL Chi-restraints excluded: chain D4 residue 41 VAL Chi-restraints excluded: chain D4 residue 63 SER Chi-restraints excluded: chain D4 residue 82 THR Chi-restraints excluded: chain D4 residue 101 LEU Chi-restraints excluded: chain D4 residue 105 THR Chi-restraints excluded: chain D4 residue 110 ILE Chi-restraints excluded: chain E4 residue 9 SER Chi-restraints excluded: chain E4 residue 20 SER Chi-restraints excluded: chain E4 residue 25 VAL Chi-restraints excluded: chain E4 residue 41 VAL Chi-restraints excluded: chain E4 residue 101 LEU Chi-restraints excluded: chain E4 residue 105 THR Chi-restraints excluded: chain F4 residue 25 VAL Chi-restraints excluded: chain F4 residue 101 LEU Chi-restraints excluded: chain F4 residue 110 ILE Chi-restraints excluded: chain F4 residue 116 ASP Chi-restraints excluded: chain A5 residue 27 ARG Chi-restraints excluded: chain A5 residue 67 LEU Chi-restraints excluded: chain A5 residue 77 GLN Chi-restraints excluded: chain A5 residue 112 TYR Chi-restraints excluded: chain A5 residue 113 THR Chi-restraints excluded: chain A5 residue 148 SER Chi-restraints excluded: chain A5 residue 210 GLN Chi-restraints excluded: chain A5 residue 283 SER Chi-restraints excluded: chain A5 residue 287 THR Chi-restraints excluded: chain A5 residue 288 LEU Chi-restraints excluded: chain A5 residue 332 ILE Chi-restraints excluded: chain A5 residue 340 ASP Chi-restraints excluded: chain B5 residue 40 SER Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B5 residue 94 SER Chi-restraints excluded: chain B5 residue 101 ASN Chi-restraints excluded: chain B5 residue 112 TYR Chi-restraints excluded: chain B5 residue 140 LEU Chi-restraints excluded: chain B5 residue 159 THR Chi-restraints excluded: chain B5 residue 203 SER Chi-restraints excluded: chain B5 residue 233 SER Chi-restraints excluded: chain B5 residue 237 ASP Chi-restraints excluded: chain B5 residue 273 LEU Chi-restraints excluded: chain B5 residue 287 THR Chi-restraints excluded: chain C5 residue 4 THR Chi-restraints excluded: chain C5 residue 73 THR Chi-restraints excluded: chain C5 residue 112 TYR Chi-restraints excluded: chain C5 residue 113 THR Chi-restraints excluded: chain C5 residue 116 ASP Chi-restraints excluded: chain C5 residue 234 SER Chi-restraints excluded: chain C5 residue 283 SER Chi-restraints excluded: chain C5 residue 287 THR Chi-restraints excluded: chain C5 residue 288 LEU Chi-restraints excluded: chain C5 residue 303 ASN Chi-restraints excluded: chain C5 residue 314 VAL Chi-restraints excluded: chain C5 residue 329 THR Chi-restraints excluded: chain C5 residue 340 ASP Chi-restraints excluded: chain C5 residue 363 TYR Chi-restraints excluded: chain D5 residue 67 LEU Chi-restraints excluded: chain D5 residue 101 ASN Chi-restraints excluded: chain D5 residue 159 THR Chi-restraints excluded: chain D5 residue 233 SER Chi-restraints excluded: chain D5 residue 237 ASP Chi-restraints excluded: chain D5 residue 372 LEU Chi-restraints excluded: chain D5 residue 397 VAL Chi-restraints excluded: chain E5 residue 4 THR Chi-restraints excluded: chain E5 residue 67 LEU Chi-restraints excluded: chain E5 residue 73 THR Chi-restraints excluded: chain E5 residue 116 ASP Chi-restraints excluded: chain E5 residue 148 SER Chi-restraints excluded: chain E5 residue 174 ILE Chi-restraints excluded: chain E5 residue 210 GLN Chi-restraints excluded: chain E5 residue 216 ASP Chi-restraints excluded: chain E5 residue 234 SER Chi-restraints excluded: chain E5 residue 255 VAL Chi-restraints excluded: chain E5 residue 287 THR Chi-restraints excluded: chain E5 residue 314 VAL Chi-restraints excluded: chain E5 residue 340 ASP Chi-restraints excluded: chain F5 residue 13 ASN Chi-restraints excluded: chain F5 residue 83 LEU Chi-restraints excluded: chain F5 residue 101 ASN Chi-restraints excluded: chain F5 residue 112 TYR Chi-restraints excluded: chain F5 residue 156 THR Chi-restraints excluded: chain F5 residue 159 THR Chi-restraints excluded: chain F5 residue 181 THR Chi-restraints excluded: chain F5 residue 317 THR Chi-restraints excluded: chain F5 residue 372 LEU Chi-restraints excluded: chain F5 residue 398 THR Chi-restraints excluded: chain G5 residue 21 LEU Chi-restraints excluded: chain G5 residue 67 LEU Chi-restraints excluded: chain G5 residue 112 TYR Chi-restraints excluded: chain G5 residue 113 THR Chi-restraints excluded: chain G5 residue 283 SER Chi-restraints excluded: chain G5 residue 287 THR Chi-restraints excluded: chain G5 residue 340 ASP Chi-restraints excluded: chain G5 residue 366 THR Chi-restraints excluded: chain G5 residue 379 ASP Chi-restraints excluded: chain H5 residue 37 ASP Chi-restraints excluded: chain H5 residue 40 SER Chi-restraints excluded: chain H5 residue 83 LEU Chi-restraints excluded: chain H5 residue 88 LEU Chi-restraints excluded: chain H5 residue 94 SER Chi-restraints excluded: chain H5 residue 101 ASN Chi-restraints excluded: chain H5 residue 112 TYR Chi-restraints excluded: chain H5 residue 140 LEU Chi-restraints excluded: chain H5 residue 159 THR Chi-restraints excluded: chain H5 residue 200 THR Chi-restraints excluded: chain H5 residue 273 LEU Chi-restraints excluded: chain H5 residue 287 THR Chi-restraints excluded: chain H5 residue 320 GLN Chi-restraints excluded: chain H5 residue 372 LEU Chi-restraints excluded: chain I5 residue 4 THR Chi-restraints excluded: chain I5 residue 67 LEU Chi-restraints excluded: chain I5 residue 112 TYR Chi-restraints excluded: chain I5 residue 113 THR Chi-restraints excluded: chain I5 residue 116 ASP Chi-restraints excluded: chain I5 residue 216 ASP Chi-restraints excluded: chain I5 residue 283 SER Chi-restraints excluded: chain I5 residue 288 LEU Chi-restraints excluded: chain I5 residue 314 VAL Chi-restraints excluded: chain J5 residue 101 ASN Chi-restraints excluded: chain J5 residue 159 THR Chi-restraints excluded: chain J5 residue 237 ASP Chi-restraints excluded: chain J5 residue 372 LEU Chi-restraints excluded: chain K5 residue 4 THR Chi-restraints excluded: chain K5 residue 10 VAL Chi-restraints excluded: chain K5 residue 39 GLU Chi-restraints excluded: chain K5 residue 67 LEU Chi-restraints excluded: chain K5 residue 73 THR Chi-restraints excluded: chain K5 residue 116 ASP Chi-restraints excluded: chain K5 residue 148 SER Chi-restraints excluded: chain K5 residue 174 ILE Chi-restraints excluded: chain K5 residue 210 GLN Chi-restraints excluded: chain K5 residue 216 ASP Chi-restraints excluded: chain K5 residue 234 SER Chi-restraints excluded: chain K5 residue 255 VAL Chi-restraints excluded: chain K5 residue 314 VAL Chi-restraints excluded: chain K5 residue 365 VAL Chi-restraints excluded: chain L5 residue 13 ASN Chi-restraints excluded: chain L5 residue 83 LEU Chi-restraints excluded: chain L5 residue 101 ASN Chi-restraints excluded: chain L5 residue 156 THR Chi-restraints excluded: chain L5 residue 159 THR Chi-restraints excluded: chain L5 residue 181 THR Chi-restraints excluded: chain L5 residue 207 LYS Chi-restraints excluded: chain L5 residue 233 SER Chi-restraints excluded: chain L5 residue 237 ASP Chi-restraints excluded: chain L5 residue 317 THR Chi-restraints excluded: chain L5 residue 372 LEU Chi-restraints excluded: chain L5 residue 381 ARG Chi-restraints excluded: chain L5 residue 398 THR Chi-restraints excluded: chain A6 residue 27 VAL Chi-restraints excluded: chain A6 residue 60 SER Chi-restraints excluded: chain A6 residue 84 VAL Chi-restraints excluded: chain A6 residue 109 GLU Chi-restraints excluded: chain A6 residue 135 GLU Chi-restraints excluded: chain A6 residue 146 GLU Chi-restraints excluded: chain A6 residue 217 VAL Chi-restraints excluded: chain A6 residue 314 THR Chi-restraints excluded: chain A6 residue 326 MET Chi-restraints excluded: chain A6 residue 424 ASN Chi-restraints excluded: chain B6 residue 27 VAL Chi-restraints excluded: chain B6 residue 60 SER Chi-restraints excluded: chain B6 residue 84 VAL Chi-restraints excluded: chain B6 residue 135 GLU Chi-restraints excluded: chain B6 residue 210 THR Chi-restraints excluded: chain B6 residue 224 LEU Chi-restraints excluded: chain B6 residue 314 THR Chi-restraints excluded: chain B6 residue 393 LEU Chi-restraints excluded: chain B6 residue 407 MET Chi-restraints excluded: chain B6 residue 424 ASN Chi-restraints excluded: chain B6 residue 436 ASP Chi-restraints excluded: chain C6 residue 27 VAL Chi-restraints excluded: chain C6 residue 55 ASP Chi-restraints excluded: chain C6 residue 60 SER Chi-restraints excluded: chain C6 residue 84 VAL Chi-restraints excluded: chain C6 residue 224 LEU Chi-restraints excluded: chain C6 residue 314 THR Chi-restraints excluded: chain C6 residue 424 ASN Chi-restraints excluded: chain D6 residue 8 ILE Chi-restraints excluded: chain D6 residue 27 VAL Chi-restraints excluded: chain D6 residue 60 SER Chi-restraints excluded: chain D6 residue 84 VAL Chi-restraints excluded: chain D6 residue 107 THR Chi-restraints excluded: chain D6 residue 146 GLU Chi-restraints excluded: chain D6 residue 217 VAL Chi-restraints excluded: chain D6 residue 269 ASP Chi-restraints excluded: chain D6 residue 314 THR Chi-restraints excluded: chain D6 residue 340 ASP Chi-restraints excluded: chain D6 residue 387 THR Chi-restraints excluded: chain D6 residue 424 ASN Chi-restraints excluded: chain D6 residue 436 ASP Chi-restraints excluded: chain E6 residue 27 VAL Chi-restraints excluded: chain E6 residue 84 VAL Chi-restraints excluded: chain E6 residue 135 GLU Chi-restraints excluded: chain E6 residue 314 THR Chi-restraints excluded: chain E6 residue 393 LEU Chi-restraints excluded: chain E6 residue 424 ASN Chi-restraints excluded: chain E6 residue 463 GLN Chi-restraints excluded: chain F6 residue 27 VAL Chi-restraints excluded: chain F6 residue 60 SER Chi-restraints excluded: chain F6 residue 84 VAL Chi-restraints excluded: chain F6 residue 217 VAL Chi-restraints excluded: chain F6 residue 314 THR Chi-restraints excluded: chain A7 residue 7 ASP Chi-restraints excluded: chain A7 residue 87 GLU Chi-restraints excluded: chain A7 residue 95 VAL Chi-restraints excluded: chain A7 residue 97 SER Chi-restraints excluded: chain A7 residue 99 LEU Chi-restraints excluded: chain A7 residue 101 SER Chi-restraints excluded: chain B7 residue 7 ASP Chi-restraints excluded: chain B7 residue 87 GLU Chi-restraints excluded: chain B7 residue 95 VAL Chi-restraints excluded: chain B7 residue 96 GLN Chi-restraints excluded: chain B7 residue 101 SER Chi-restraints excluded: chain C7 residue 7 ASP Chi-restraints excluded: chain C7 residue 22 ILE Chi-restraints excluded: chain C7 residue 51 ILE Chi-restraints excluded: chain C7 residue 87 GLU Chi-restraints excluded: chain C7 residue 95 VAL Chi-restraints excluded: chain C7 residue 97 SER Chi-restraints excluded: chain C7 residue 101 SER Chi-restraints excluded: chain D7 residue 7 ASP Chi-restraints excluded: chain D7 residue 51 ILE Chi-restraints excluded: chain D7 residue 87 GLU Chi-restraints excluded: chain D7 residue 95 VAL Chi-restraints excluded: chain E7 residue 7 ASP Chi-restraints excluded: chain E7 residue 95 VAL Chi-restraints excluded: chain E7 residue 97 SER Chi-restraints excluded: chain E7 residue 99 LEU Chi-restraints excluded: chain E7 residue 101 SER Chi-restraints excluded: chain F7 residue 7 ASP Chi-restraints excluded: chain F7 residue 87 GLU Chi-restraints excluded: chain F7 residue 95 VAL Chi-restraints excluded: chain F7 residue 97 SER Chi-restraints excluded: chain F7 residue 101 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1242 random chunks: chunk 782 optimal weight: 0.5980 chunk 1049 optimal weight: 6.9990 chunk 301 optimal weight: 0.8980 chunk 908 optimal weight: 0.9990 chunk 145 optimal weight: 4.9990 chunk 273 optimal weight: 9.9990 chunk 986 optimal weight: 6.9990 chunk 413 optimal weight: 2.9990 chunk 1013 optimal weight: 1.9990 chunk 124 optimal weight: 7.9990 chunk 181 optimal weight: 5.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1 80 ASN ** D1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1 35 ASN D1 80 ASN ** F1 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 46 ASN ** A2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 15 GLN ** C2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 103 GLN ** A3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F4 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A5 300 ASN ** B5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 320 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 11 GLN ** C5 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C5 300 ASN ** D5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D5 302 HIS ** E5 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5 300 ASN E5 345 GLN F5 13 ASN ** F5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F5 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G5 300 ASN ** H5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H5 195 ASN I5 11 GLN ** I5 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I5 300 ASN ** J5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 11 GLN ** K5 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5 300 ASN L5 13 ASN ** L5 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L5 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F6 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F7 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.161525 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.135473 restraints weight = 145150.743| |-----------------------------------------------------------------------------| r_work (start): 0.3489 rms_B_bonded: 3.17 r_work: 0.3380 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.3380 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7929 moved from start: 0.3043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.117 98910 Z= 0.259 Angle : 0.627 14.305 134508 Z= 0.326 Chirality : 0.045 0.230 15750 Planarity : 0.004 0.055 17598 Dihedral : 4.935 24.447 13506 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 17.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.10 % Favored : 92.90 % Rotamer: Outliers : 3.75 % Allowed : 23.96 % Favored : 72.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 12480 helix: 0.40 (0.09), residues: 3444 sheet: -0.72 (0.10), residues: 2646 loop : -1.69 (0.07), residues: 6390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRPF7 39 HIS 0.004 0.001 HISD5 302 PHE 0.057 0.002 PHEF5 60 TYR 0.052 0.002 TYRF2 121 ARG 0.013 0.001 ARGJ5 45 =============================================================================== Job complete usr+sys time: 50915.33 seconds wall clock time: 879 minutes 44.36 seconds (52784.36 seconds total)