Starting phenix.real_space_refine on Sat Mar 2 22:22:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7z4f_14495/03_2024/7z4f_14495.pdb" } resolution = 4.2 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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 540 5.16 5 C 95388 2.51 5 N 27354 2.21 5 O 31110 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 47": "OE1" <-> "OE2" Residue "D ASP 82": "OD1" <-> "OD2" Residue "F PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 58": "OE1" <-> "OE2" Residue "I TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 65": "OD1" <-> "OD2" Residue "H ARG 124": "NH1" <-> "NH2" Residue "H GLU 132": "OE1" <-> "OE2" Residue "H TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 140": "OD1" <-> "OD2" Residue "H GLU 149": "OE1" <-> "OE2" Residue "H GLU 162": "OE1" <-> "OE2" Residue "G PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 55": "OE1" <-> "OE2" Residue "G ASP 97": "OD1" <-> "OD2" Residue "G GLU 469": "OE1" <-> "OE2" Residue "G GLU 631": "OE1" <-> "OE2" Residue "G TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 812": "OD1" <-> "OD2" Residue "G GLU 834": "OE1" <-> "OE2" Residue "G PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 860": "OD1" <-> "OD2" Residue "G PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 17": "OD1" <-> "OD2" Residue "K PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 39": "OE1" <-> "OE2" Residue "K TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 95": "OD1" <-> "OD2" Residue "K TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 212": "OE1" <-> "OE2" Residue "K PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 497": "OE1" <-> "OE2" Residue "K ASP 546": "OD1" <-> "OD2" Residue "K TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 39": "OE1" <-> "OE2" Residue "J PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 97": "OD1" <-> "OD2" Residue "J TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 315": "OE1" <-> "OE2" Residue "J GLU 424": "OE1" <-> "OE2" Residue "J TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 47": "OE1" <-> "OE2" Residue "O ASP 82": "OD1" <-> "OD2" Residue "Q PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "R TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 65": "OD1" <-> "OD2" Residue "S ARG 124": "NH1" <-> "NH2" Residue "S GLU 132": "OE1" <-> "OE2" Residue "S TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 140": "OD1" <-> "OD2" Residue "S GLU 149": "OE1" <-> "OE2" Residue "S GLU 162": "OE1" <-> "OE2" Residue "T PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 55": "OE1" <-> "OE2" Residue "T ASP 97": "OD1" <-> "OD2" Residue "T GLU 469": "OE1" <-> "OE2" Residue "T GLU 631": "OE1" <-> "OE2" Residue "T TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 812": "OD1" <-> "OD2" Residue "T GLU 834": "OE1" <-> "OE2" Residue "T PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 860": "OD1" <-> "OD2" Residue "T PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 17": "OD1" <-> "OD2" Residue "U PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 39": "OE1" <-> "OE2" Residue "U TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 95": "OD1" <-> "OD2" Residue "U TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 212": "OE1" <-> "OE2" Residue "U PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 497": "OE1" <-> "OE2" Residue "U ASP 546": "OD1" <-> "OD2" Residue "U TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 39": "OE1" <-> "OE2" Residue "V PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 97": "OD1" <-> "OD2" Residue "V TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 315": "OE1" <-> "OE2" Residue "V GLU 424": "OE1" <-> "OE2" Residue "V TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 47": "OE1" <-> "OE2" Residue "Z ASP 82": "OD1" <-> "OD2" Residue "1 PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 58": "OE1" <-> "OE2" Residue "2 TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 65": "OD1" <-> "OD2" Residue "3 ARG 124": "NH1" <-> "NH2" Residue "3 GLU 132": "OE1" <-> "OE2" Residue "3 TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 140": "OD1" <-> "OD2" Residue "3 GLU 149": "OE1" <-> "OE2" Residue "3 GLU 162": "OE1" <-> "OE2" Residue "4 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 55": "OE1" <-> "OE2" Residue "4 ASP 97": "OD1" <-> "OD2" Residue "4 GLU 469": "OE1" <-> "OE2" Residue "4 GLU 631": "OE1" <-> "OE2" Residue "4 TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 812": "OD1" <-> "OD2" Residue "4 GLU 834": "OE1" <-> "OE2" Residue "4 PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 860": "OD1" <-> "OD2" Residue "4 PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 17": "OD1" <-> "OD2" Residue "5 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 39": "OE1" <-> "OE2" Residue "5 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 95": "OD1" <-> "OD2" Residue "5 TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 212": "OE1" <-> "OE2" Residue "5 PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 497": "OE1" <-> "OE2" Residue "5 ASP 546": "OD1" <-> "OD2" Residue "5 TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 39": "OE1" <-> "OE2" Residue "6 PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 97": "OD1" <-> "OD2" Residue "6 TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 315": "OE1" <-> "OE2" Residue "6 GLU 424": "OE1" <-> "OE2" Residue "6 TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 47": "OE1" <-> "OE2" Residue "a ASP 82": "OD1" <-> "OD2" Residue "c PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 58": "OE1" <-> "OE2" Residue "d TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 65": "OD1" <-> "OD2" Residue "e ARG 124": "NH1" <-> "NH2" Residue "e GLU 132": "OE1" <-> "OE2" Residue "e TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 140": "OD1" <-> "OD2" Residue "e GLU 149": "OE1" <-> "OE2" Residue "e GLU 162": "OE1" <-> "OE2" Residue "f PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 55": "OE1" <-> "OE2" Residue "f ASP 97": "OD1" <-> "OD2" Residue "f GLU 469": "OE1" <-> "OE2" Residue "f GLU 631": "OE1" <-> "OE2" Residue "f TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 812": "OD1" <-> "OD2" Residue "f GLU 834": "OE1" <-> "OE2" Residue "f PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 860": "OD1" <-> "OD2" Residue "f PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 17": "OD1" <-> "OD2" Residue "g PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 39": "OE1" <-> "OE2" Residue "g TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 95": "OD1" <-> "OD2" Residue "g TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 212": "OE1" <-> "OE2" Residue "g PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 497": "OE1" <-> "OE2" Residue "g ASP 546": "OD1" <-> "OD2" Residue "g TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 39": "OE1" <-> "OE2" Residue "h PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 97": "OD1" <-> "OD2" Residue "h TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 315": "OE1" <-> "OE2" Residue "h GLU 424": "OE1" <-> "OE2" Residue "h TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 47": "OE1" <-> "OE2" Residue "l ASP 82": "OD1" <-> "OD2" Residue "n PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 58": "OE1" <-> "OE2" Residue "o TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 65": "OD1" <-> "OD2" Residue "p ARG 124": "NH1" <-> "NH2" Residue "p GLU 132": "OE1" <-> "OE2" Residue "p TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 140": "OD1" <-> "OD2" Residue "p GLU 149": "OE1" <-> "OE2" Residue "p GLU 162": "OE1" <-> "OE2" Residue "q PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 55": "OE1" <-> "OE2" Residue "q ASP 97": "OD1" <-> "OD2" Residue "q GLU 469": "OE1" <-> "OE2" Residue "q GLU 631": "OE1" <-> "OE2" Residue "q TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 812": "OD1" <-> "OD2" Residue "q GLU 834": "OE1" <-> "OE2" Residue "q PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 860": "OD1" <-> "OD2" Residue "q PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 17": "OD1" <-> "OD2" Residue "r PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 39": "OE1" <-> "OE2" Residue "r TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 95": "OD1" <-> "OD2" Residue "r TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 212": "OE1" <-> "OE2" Residue "r PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 497": "OE1" <-> "OE2" Residue "r ASP 546": "OD1" <-> "OD2" Residue "r TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 39": "OE1" <-> "OE2" Residue "s PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 97": "OD1" <-> "OD2" Residue "s TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 315": "OE1" <-> "OE2" Residue "s GLU 424": "OE1" <-> "OE2" Residue "s TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 47": "OE1" <-> "OE2" Residue "w ASP 82": "OD1" <-> "OD2" Residue "y PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z GLU 58": "OE1" <-> "OE2" Residue "z TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ASP 65": "OD1" <-> "OD2" Residue "AA ARG 124": "NH1" <-> "NH2" Residue "AA GLU 132": "OE1" <-> "OE2" Residue "AA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ASP 140": "OD1" <-> "OD2" Residue "AA GLU 149": "OE1" <-> "OE2" Residue "AA GLU 162": "OE1" <-> "OE2" Residue "AB PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 55": "OE1" <-> "OE2" Residue "AB ASP 97": "OD1" <-> "OD2" Residue "AB GLU 469": "OE1" <-> "OE2" Residue "AB GLU 631": "OE1" <-> "OE2" Residue "AB TYR 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB TYR 707": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 735": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 812": "OD1" <-> "OD2" Residue "AB GLU 834": "OE1" <-> "OE2" Residue "AB PHE 842": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ASP 860": "OD1" <-> "OD2" Residue "AB PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 947": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 978": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 17": "OD1" <-> "OD2" Residue "AC PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 39": "OE1" <-> "OE2" Residue "AC TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC ASP 95": "OD1" <-> "OD2" Residue "AC TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 212": "OE1" <-> "OE2" Residue "AC PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 497": "OE1" <-> "OE2" Residue "AC ASP 546": "OD1" <-> "OD2" Residue "AC TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 39": "OE1" <-> "OE2" Residue "AD PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD ASP 97": "OD1" <-> "OD2" Residue "AD TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 315": "OE1" <-> "OE2" Residue "AD GLU 424": "OE1" <-> "OE2" Residue "AD TYR 560": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 154392 Number of models: 1 Model: "" Number of chains: 66 Chain: "A" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "B" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "C" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "D" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "E" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "F" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "I" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "H" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "G" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "K" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "J" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "L" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "M" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "N" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "O" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "P" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "Q" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "R" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "S" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "T" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "U" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "V" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "W" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "X" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "Y" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "Z" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "0" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "1" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "2" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "3" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "4" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "5" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "6" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "7" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "8" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "9" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "a" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "b" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "c" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "d" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "e" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "f" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "g" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "h" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "i" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "j" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "k" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "l" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "m" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "n" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "o" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "p" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "q" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "r" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "s" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "t" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "u" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "v" Number of atoms: 1420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 1420 Classifications: {'peptide': 263} Incomplete info: {'backbone_only': 145} Link IDs: {'CIS': 1, 'PTRANS': 14, 'TRANS': 247} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 937 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 186 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 14, 'TRP:plan': 4, 'ASP:plan': 8, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 337 Chain: "w" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 683 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "x" Number of atoms: 628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 628 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "y" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 545 Classifications: {'peptide': 68} Link IDs: {'TRANS': 67} Chain: "z" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "AA" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1817 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 18, 'TRANS': 204} Chain breaks: 1 Chain: "AB" Number of atoms: 6306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 6306 Classifications: {'peptide': 922} Incomplete info: {'backbone_only': 243} Link IDs: {'PTRANS': 40, 'TRANS': 881} Chain breaks: 2 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 864 Unresolved non-hydrogen angles: 1306 Unresolved non-hydrogen dihedrals: 467 Unresolved non-hydrogen chiralities: 345 Planarities with less than four sites: {'GLN:plan1': 9, 'TYR:plan': 2, 'ASN:plan1': 24, 'TRP:plan': 3, 'ASP:plan': 10, 'PHE:plan': 4, 'GLU:plan': 11, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 310 Chain: "AC" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "AD" Number of atoms: 4838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 604, 4838 Classifications: {'peptide': 604} Link IDs: {'PTRANS': 24, 'TRANS': 579} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Time building chain proxies: 58.97, per 1000 atoms: 0.38 Number of scatterers: 154392 At special positions: 0 Unit cell: (296.14, 285.42, 554.76, 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 540 16.00 O 31110 8.00 N 27354 7.00 C 95388 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: 46.70 Conformation dependent library (CDL) restraints added in 21.3 seconds 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32256 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 204 sheets defined 32.9% alpha, 12.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.10 Creating SS restraints... Processing helix chain 'A' and resid 26 through 42 Processing helix chain 'A' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE A 56 " --> pdb=" O ASP A 52 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS A 62 " --> pdb=" O ILE A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 88 through 98 Processing helix chain 'B' and resid 24 through 42 removed outlier: 4.302A pdb=" N ALA B 28 " --> pdb=" O ILE B 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA B 29 " --> pdb=" O TYR B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE B 56 " --> pdb=" O ASP B 52 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU B 63 " --> pdb=" O MET B 59 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 99 Processing helix chain 'C' and resid 25 through 42 removed outlier: 4.278A pdb=" N ALA C 29 " --> pdb=" O TYR C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 52 through 63 removed outlier: 3.651A pdb=" N GLU C 61 " --> pdb=" O LYS C 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS C 62 " --> pdb=" O ILE C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR C 91 " --> pdb=" O LYS C 87 " (cutoff:3.500A) Processing helix chain 'D' and resid 24 through 88 Processing helix chain 'E' and resid 30 through 91 removed outlier: 3.657A pdb=" N LEU E 44 " --> pdb=" O TYR E 40 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ALA E 45 " --> pdb=" O TRP E 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU E 46 " --> pdb=" O ALA E 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER E 47 " --> pdb=" O LEU E 43 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU E 58 " --> pdb=" O ASP E 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 62 removed outlier: 3.768A pdb=" N LEU F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 63 through 91 removed outlier: 4.067A pdb=" N VAL F 67 " --> pdb=" O TYR F 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP F 72 " --> pdb=" O LEU F 68 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 24 removed outlier: 3.568A pdb=" N LYS I 18 " --> pdb=" O GLY I 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA I 21 " --> pdb=" O LYS I 17 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN I 33 " --> pdb=" O ASP I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 34 through 48 Processing helix chain 'I' and resid 52 through 54 No H-bonds generated for 'chain 'I' and resid 52 through 54' Processing helix chain 'I' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR I 99 " --> pdb=" O GLU I 95 " (cutoff:3.500A) Processing helix chain 'I' and resid 170 through 176 Processing helix chain 'I' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU I 180 " --> pdb=" O ALA I 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS I 187 " --> pdb=" O PHE I 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL I 192 " --> pdb=" O ALA I 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL I 213 " --> pdb=" O LEU I 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU I 214 " --> pdb=" O ASP I 210 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLN I 215 " --> pdb=" O GLU I 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN I 219 " --> pdb=" O GLN I 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR I 221 " --> pdb=" O LYS I 217 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYS H 18 " --> pdb=" O GLY H 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA H 21 " --> pdb=" O LYS H 17 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 33 Processing helix chain 'H' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYS H 44 " --> pdb=" O ASN H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 52 through 54 No H-bonds generated for 'chain 'H' and resid 52 through 54' Processing helix chain 'H' and resid 93 through 103 removed outlier: 4.307A pdb=" N TYR H 99 " --> pdb=" O GLU H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 144 through 151 removed outlier: 3.736A pdb=" N SER H 151 " --> pdb=" O PRO H 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 170 through 176 removed outlier: 3.619A pdb=" N THR H 174 " --> pdb=" O SER H 170 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEU H 180 " --> pdb=" O ALA H 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS H 187 " --> pdb=" O PHE H 183 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL H 192 " --> pdb=" O ALA H 188 " (cutoff:3.500A) Processing helix chain 'H' and resid 194 through 220 removed outlier: 3.858A pdb=" N GLU H 211 " --> pdb=" O ALA H 207 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N MET H 212 " --> pdb=" O ILE H 208 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 59 removed outlier: 3.712A pdb=" N LYS G 57 " --> pdb=" O ASP G 54 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP G 58 " --> pdb=" O GLU G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASN G 149 " --> pdb=" O ALA G 146 " (cutoff:3.500A) Processing helix chain 'G' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASN G 764 " --> pdb=" O ASN G 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU G 765 " --> pdb=" O MET G 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL G 769 " --> pdb=" O GLU G 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN G 770 " --> pdb=" O VAL G 766 " (cutoff:3.500A) Processing helix chain 'G' and resid 771 through 774 Processing helix chain 'G' and resid 780 through 782 No H-bonds generated for 'chain 'G' and resid 780 through 782' Processing helix chain 'K' and resid 7 through 33 removed outlier: 3.525A pdb=" N MET K 31 " --> pdb=" O GLY K 27 " (cutoff:3.500A) Processing helix chain 'K' and resid 33 through 45 removed outlier: 4.649A pdb=" N GLU K 39 " --> pdb=" O GLY K 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRP K 41 " --> pdb=" O ALA K 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU K 42 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR K 43 " --> pdb=" O GLU K 39 " (cutoff:3.500A) Processing helix chain 'K' and resid 53 through 57 removed outlier: 3.735A pdb=" N SER K 57 " --> pdb=" O ALA K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASP K 74 " --> pdb=" O GLY K 70 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN K 77 " --> pdb=" O GLN K 73 " (cutoff:3.500A) Processing helix chain 'K' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALA K 99 " --> pdb=" O ASP K 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP K 100 " --> pdb=" O SER K 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL K 101 " --> pdb=" O ASP K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 115 through 126 Processing helix chain 'K' and resid 231 through 236 Processing helix chain 'K' and resid 257 through 265 removed outlier: 4.524A pdb=" N TRP K 263 " --> pdb=" O SER K 259 " (cutoff:3.500A) Processing helix chain 'K' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASP K 351 " --> pdb=" O ASP K 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILE K 352 " --> pdb=" O ILE K 348 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ASN K 366 " --> pdb=" O GLY K 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYR K 372 " --> pdb=" O ASN K 368 " (cutoff:3.500A) Processing helix chain 'K' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEU K 388 " --> pdb=" O ARG K 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEU K 426 " --> pdb=" O MET K 422 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS K 427 " --> pdb=" O SER K 423 " (cutoff:3.500A) Processing helix chain 'K' and resid 441 through 447 Processing helix chain 'K' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYR K 451 " --> pdb=" O ASP K 448 " (cutoff:3.500A) Processing helix chain 'K' and resid 459 through 464 Processing helix chain 'K' and resid 464 through 476 removed outlier: 4.245A pdb=" N VAL K 468 " --> pdb=" O ARG K 464 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N CYS K 469 " --> pdb=" O LEU K 465 " (cutoff:3.500A) Processing helix chain 'K' and resid 476 through 489 Processing helix chain 'K' and resid 508 through 512 Processing helix chain 'K' and resid 527 through 546 removed outlier: 3.635A pdb=" N GLU K 531 " --> pdb=" O ASN K 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG K 532 " --> pdb=" O GLU K 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP K 546 " --> pdb=" O LEU K 542 " (cutoff:3.500A) Processing helix chain 'K' and resid 555 through 568 removed outlier: 3.681A pdb=" N ARG K 559 " --> pdb=" O LEU K 555 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N TYR K 560 " --> pdb=" O GLU K 556 " (cutoff:3.500A) Processing helix chain 'K' and resid 580 through 584 Processing helix chain 'K' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASP K 617 " --> pdb=" O LYS K 613 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ALA K 618 " --> pdb=" O MET K 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE K 619 " --> pdb=" O ILE K 615 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP K 620 " --> pdb=" O ALA K 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALA K 633 " --> pdb=" O GLN K 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP K 634 " --> pdb=" O GLN K 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN K 640 " --> pdb=" O LEU K 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU K 648 " --> pdb=" O GLN K 644 " (cutoff:3.500A) Processing helix chain 'J' and resid 7 through 33 Processing helix chain 'J' and resid 33 through 45 removed outlier: 4.429A pdb=" N GLU J 39 " --> pdb=" O GLY J 35 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU J 42 " --> pdb=" O ARG J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 57 removed outlier: 3.747A pdb=" N SER J 57 " --> pdb=" O ALA J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASN J 69 " --> pdb=" O TRP J 65 " (cutoff:3.500A) Processing helix chain 'J' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILE J 76 " --> pdb=" O LEU J 72 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ASN J 77 " --> pdb=" O GLN J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 95 through 111 removed outlier: 3.865A pdb=" N ASP J 100 " --> pdb=" O SER J 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL J 101 " --> pdb=" O ASP J 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU J 111 " --> pdb=" O ASN J 107 " (cutoff:3.500A) Processing helix chain 'J' and resid 115 through 126 removed outlier: 3.779A pdb=" N GLN J 125 " --> pdb=" O SER J 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU J 126 " --> pdb=" O SER J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 231 through 236 Processing helix chain 'J' and resid 257 through 265 removed outlier: 5.136A pdb=" N TRP J 263 " --> pdb=" O SER J 259 " (cutoff:3.500A) Processing helix chain 'J' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASP J 351 " --> pdb=" O ASP J 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE J 352 " --> pdb=" O ILE J 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN J 366 " --> pdb=" O GLY J 362 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN J 369 " --> pdb=" O ASP J 365 " (cutoff:3.500A) Processing helix chain 'J' and resid 383 through 388 Processing helix chain 'J' and resid 418 through 421 Processing helix chain 'J' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEU J 426 " --> pdb=" O MET J 422 " (cutoff:3.500A) Processing helix chain 'J' and resid 441 through 447 removed outlier: 3.536A pdb=" N LYS J 446 " --> pdb=" O PRO J 442 " (cutoff:3.500A) Processing helix chain 'J' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYR J 451 " --> pdb=" O ASP J 448 " (cutoff:3.500A) Processing helix chain 'J' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEU J 465 " --> pdb=" O ALA J 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET J 467 " --> pdb=" O ASN J 463 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N VAL J 468 " --> pdb=" O ARG J 464 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N CYS J 469 " --> pdb=" O LEU J 465 " (cutoff:3.500A) Processing helix chain 'J' and resid 476 through 488 Processing helix chain 'J' and resid 489 through 491 No H-bonds generated for 'chain 'J' and resid 489 through 491' Processing helix chain 'J' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLN J 511 " --> pdb=" O ASN J 508 " (cutoff:3.500A) Processing helix chain 'J' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASP J 546 " --> pdb=" O LEU J 542 " (cutoff:3.500A) Processing helix chain 'J' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEU J 568 " --> pdb=" O GLN J 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N MET J 569 " --> pdb=" O ILE J 565 " (cutoff:3.500A) Processing helix chain 'J' and resid 580 through 584 Processing helix chain 'J' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLN J 612 " --> pdb=" O GLN J 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS J 613 " --> pdb=" O ALA J 609 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N MET J 614 " --> pdb=" O SER J 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE J 615 " --> pdb=" O SER J 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA J 618 " --> pdb=" O MET J 614 " (cutoff:3.500A) Processing helix chain 'J' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARG J 639 " --> pdb=" O GLU J 635 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU J 648 " --> pdb=" O GLN J 644 " (cutoff:3.500A) Processing helix chain 'L' and resid 26 through 42 Processing helix chain 'L' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE L 56 " --> pdb=" O ASP L 52 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS L 62 " --> pdb=" O ILE L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 88 through 98 Processing helix chain 'M' and resid 24 through 42 removed outlier: 4.301A pdb=" N ALA M 28 " --> pdb=" O ILE M 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE M 56 " --> pdb=" O ASP M 52 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU M 63 " --> pdb=" O MET M 59 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 99 Processing helix chain 'N' and resid 25 through 42 removed outlier: 4.278A pdb=" N ALA N 29 " --> pdb=" O TYR N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 52 through 63 removed outlier: 3.652A pdb=" N GLU N 61 " --> pdb=" O LYS N 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS N 62 " --> pdb=" O ILE N 58 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR N 91 " --> pdb=" O LYS N 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 24 through 88 Processing helix chain 'P' and resid 30 through 91 removed outlier: 3.656A pdb=" N LEU P 44 " --> pdb=" O TYR P 40 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA P 45 " --> pdb=" O TRP P 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU P 46 " --> pdb=" O ALA P 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER P 47 " --> pdb=" O LEU P 43 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU P 58 " --> pdb=" O ASP P 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 30 through 62 removed outlier: 3.769A pdb=" N LEU Q 62 " --> pdb=" O GLU Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 63 through 91 removed outlier: 4.067A pdb=" N VAL Q 67 " --> pdb=" O TYR Q 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP Q 72 " --> pdb=" O LEU Q 68 " (cutoff:3.500A) Processing helix chain 'R' and resid 12 through 24 removed outlier: 3.568A pdb=" N LYS R 18 " --> pdb=" O GLY R 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA R 21 " --> pdb=" O LYS R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN R 33 " --> pdb=" O ASP R 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 34 through 48 Processing helix chain 'R' and resid 52 through 54 No H-bonds generated for 'chain 'R' and resid 52 through 54' Processing helix chain 'R' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR R 99 " --> pdb=" O GLU R 95 " (cutoff:3.500A) Processing helix chain 'R' and resid 170 through 176 Processing helix chain 'R' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU R 180 " --> pdb=" O ALA R 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS R 187 " --> pdb=" O PHE R 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL R 192 " --> pdb=" O ALA R 188 " (cutoff:3.500A) Processing helix chain 'R' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL R 213 " --> pdb=" O LEU R 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU R 214 " --> pdb=" O ASP R 210 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN R 215 " --> pdb=" O GLU R 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN R 219 " --> pdb=" O GLN R 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR R 221 " --> pdb=" O LYS R 217 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYS S 18 " --> pdb=" O GLY S 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA S 21 " --> pdb=" O LYS S 17 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 33 Processing helix chain 'S' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYS S 44 " --> pdb=" O ASN S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 52 through 54 No H-bonds generated for 'chain 'S' and resid 52 through 54' Processing helix chain 'S' and resid 93 through 103 removed outlier: 4.306A pdb=" N TYR S 99 " --> pdb=" O GLU S 95 " (cutoff:3.500A) Processing helix chain 'S' and resid 144 through 151 removed outlier: 3.737A pdb=" N SER S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 170 through 176 removed outlier: 3.620A pdb=" N THR S 174 " --> pdb=" O SER S 170 " (cutoff:3.500A) Processing helix chain 'S' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEU S 180 " --> pdb=" O ALA S 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS S 187 " --> pdb=" O PHE S 183 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL S 192 " --> pdb=" O ALA S 188 " (cutoff:3.500A) Processing helix chain 'S' and resid 194 through 220 removed outlier: 3.857A pdb=" N GLU S 211 " --> pdb=" O ALA S 207 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N MET S 212 " --> pdb=" O ILE S 208 " (cutoff:3.500A) Processing helix chain 'T' and resid 53 through 59 removed outlier: 3.711A pdb=" N LYS T 57 " --> pdb=" O ASP T 54 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP T 58 " --> pdb=" O GLU T 55 " (cutoff:3.500A) Processing helix chain 'T' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASN T 149 " --> pdb=" O ALA T 146 " (cutoff:3.500A) Processing helix chain 'T' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASN T 764 " --> pdb=" O ASN T 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU T 765 " --> pdb=" O MET T 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL T 769 " --> pdb=" O GLU T 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN T 770 " --> pdb=" O VAL T 766 " (cutoff:3.500A) Processing helix chain 'T' and resid 771 through 774 Processing helix chain 'T' and resid 780 through 782 No H-bonds generated for 'chain 'T' and resid 780 through 782' Processing helix chain 'U' and resid 7 through 33 removed outlier: 3.525A pdb=" N MET U 31 " --> pdb=" O GLY U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 33 through 45 removed outlier: 4.648A pdb=" N GLU U 39 " --> pdb=" O GLY U 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRP U 41 " --> pdb=" O ALA U 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU U 42 " --> pdb=" O ARG U 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR U 43 " --> pdb=" O GLU U 39 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 57 removed outlier: 3.734A pdb=" N SER U 57 " --> pdb=" O ALA U 54 " (cutoff:3.500A) Processing helix chain 'U' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASP U 74 " --> pdb=" O GLY U 70 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN U 77 " --> pdb=" O GLN U 73 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALA U 99 " --> pdb=" O ASP U 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP U 100 " --> pdb=" O SER U 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL U 101 " --> pdb=" O ASP U 97 " (cutoff:3.500A) Processing helix chain 'U' and resid 115 through 126 Processing helix chain 'U' and resid 231 through 236 Processing helix chain 'U' and resid 257 through 265 removed outlier: 4.524A pdb=" N TRP U 263 " --> pdb=" O SER U 259 " (cutoff:3.500A) Processing helix chain 'U' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASP U 351 " --> pdb=" O ASP U 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILE U 352 " --> pdb=" O ILE U 348 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN U 366 " --> pdb=" O GLY U 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYR U 372 " --> pdb=" O ASN U 368 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEU U 388 " --> pdb=" O ARG U 384 " (cutoff:3.500A) Processing helix chain 'U' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEU U 426 " --> pdb=" O MET U 422 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS U 427 " --> pdb=" O SER U 423 " (cutoff:3.500A) Processing helix chain 'U' and resid 441 through 447 Processing helix chain 'U' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYR U 451 " --> pdb=" O ASP U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 459 through 464 Processing helix chain 'U' and resid 464 through 476 removed outlier: 4.245A pdb=" N VAL U 468 " --> pdb=" O ARG U 464 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N CYS U 469 " --> pdb=" O LEU U 465 " (cutoff:3.500A) Processing helix chain 'U' and resid 476 through 489 Processing helix chain 'U' and resid 508 through 512 Processing helix chain 'U' and resid 527 through 546 removed outlier: 3.635A pdb=" N GLU U 531 " --> pdb=" O ASN U 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG U 532 " --> pdb=" O GLU U 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP U 546 " --> pdb=" O LEU U 542 " (cutoff:3.500A) Processing helix chain 'U' and resid 555 through 568 removed outlier: 3.682A pdb=" N ARG U 559 " --> pdb=" O LEU U 555 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N TYR U 560 " --> pdb=" O GLU U 556 " (cutoff:3.500A) Processing helix chain 'U' and resid 580 through 584 Processing helix chain 'U' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASP U 617 " --> pdb=" O LYS U 613 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ALA U 618 " --> pdb=" O MET U 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE U 619 " --> pdb=" O ILE U 615 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP U 620 " --> pdb=" O ALA U 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALA U 633 " --> pdb=" O GLN U 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP U 634 " --> pdb=" O GLN U 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN U 640 " --> pdb=" O LEU U 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU U 648 " --> pdb=" O GLN U 644 " (cutoff:3.500A) Processing helix chain 'V' and resid 7 through 33 Processing helix chain 'V' and resid 33 through 45 removed outlier: 4.428A pdb=" N GLU V 39 " --> pdb=" O GLY V 35 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU V 42 " --> pdb=" O ARG V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 57 removed outlier: 3.746A pdb=" N SER V 57 " --> pdb=" O ALA V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASN V 69 " --> pdb=" O TRP V 65 " (cutoff:3.500A) Processing helix chain 'V' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILE V 76 " --> pdb=" O LEU V 72 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASN V 77 " --> pdb=" O GLN V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 95 through 111 removed outlier: 3.866A pdb=" N ASP V 100 " --> pdb=" O SER V 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL V 101 " --> pdb=" O ASP V 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU V 111 " --> pdb=" O ASN V 107 " (cutoff:3.500A) Processing helix chain 'V' and resid 115 through 126 removed outlier: 3.778A pdb=" N GLN V 125 " --> pdb=" O SER V 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU V 126 " --> pdb=" O SER V 122 " (cutoff:3.500A) Processing helix chain 'V' and resid 231 through 236 Processing helix chain 'V' and resid 257 through 265 removed outlier: 5.137A pdb=" N TRP V 263 " --> pdb=" O SER V 259 " (cutoff:3.500A) Processing helix chain 'V' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASP V 351 " --> pdb=" O ASP V 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE V 352 " --> pdb=" O ILE V 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN V 366 " --> pdb=" O GLY V 362 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN V 369 " --> pdb=" O ASP V 365 " (cutoff:3.500A) Processing helix chain 'V' and resid 383 through 388 Processing helix chain 'V' and resid 418 through 421 Processing helix chain 'V' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEU V 426 " --> pdb=" O MET V 422 " (cutoff:3.500A) Processing helix chain 'V' and resid 441 through 447 removed outlier: 3.536A pdb=" N LYS V 446 " --> pdb=" O PRO V 442 " (cutoff:3.500A) Processing helix chain 'V' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYR V 451 " --> pdb=" O ASP V 448 " (cutoff:3.500A) Processing helix chain 'V' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEU V 465 " --> pdb=" O ALA V 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET V 467 " --> pdb=" O ASN V 463 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL V 468 " --> pdb=" O ARG V 464 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N CYS V 469 " --> pdb=" O LEU V 465 " (cutoff:3.500A) Processing helix chain 'V' and resid 476 through 488 Processing helix chain 'V' and resid 489 through 491 No H-bonds generated for 'chain 'V' and resid 489 through 491' Processing helix chain 'V' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLN V 511 " --> pdb=" O ASN V 508 " (cutoff:3.500A) Processing helix chain 'V' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASP V 546 " --> pdb=" O LEU V 542 " (cutoff:3.500A) Processing helix chain 'V' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEU V 568 " --> pdb=" O GLN V 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N MET V 569 " --> pdb=" O ILE V 565 " (cutoff:3.500A) Processing helix chain 'V' and resid 580 through 584 Processing helix chain 'V' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLN V 612 " --> pdb=" O GLN V 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS V 613 " --> pdb=" O ALA V 609 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N MET V 614 " --> pdb=" O SER V 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE V 615 " --> pdb=" O SER V 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA V 618 " --> pdb=" O MET V 614 " (cutoff:3.500A) Processing helix chain 'V' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARG V 639 " --> pdb=" O GLU V 635 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU V 648 " --> pdb=" O GLN V 644 " (cutoff:3.500A) Processing helix chain 'W' and resid 26 through 42 Processing helix chain 'W' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE W 56 " --> pdb=" O ASP W 52 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS W 62 " --> pdb=" O ILE W 58 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 98 Processing helix chain 'X' and resid 24 through 42 removed outlier: 4.301A pdb=" N ALA X 28 " --> pdb=" O ILE X 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA X 29 " --> pdb=" O TYR X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE X 56 " --> pdb=" O ASP X 52 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU X 63 " --> pdb=" O MET X 59 " (cutoff:3.500A) Processing helix chain 'X' and resid 87 through 99 Processing helix chain 'Y' and resid 25 through 42 removed outlier: 4.277A pdb=" N ALA Y 29 " --> pdb=" O TYR Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 52 through 63 removed outlier: 3.651A pdb=" N GLU Y 61 " --> pdb=" O LYS Y 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS Y 62 " --> pdb=" O ILE Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR Y 91 " --> pdb=" O LYS Y 87 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 88 Processing helix chain '0' and resid 30 through 91 removed outlier: 3.657A pdb=" N LEU 0 44 " --> pdb=" O TYR 0 40 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA 0 45 " --> pdb=" O TRP 0 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU 0 46 " --> pdb=" O ALA 0 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER 0 47 " --> pdb=" O LEU 0 43 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU 0 58 " --> pdb=" O ASP 0 54 " (cutoff:3.500A) Processing helix chain '1' and resid 30 through 62 removed outlier: 3.769A pdb=" N LEU 1 62 " --> pdb=" O GLU 1 58 " (cutoff:3.500A) Processing helix chain '1' and resid 63 through 91 removed outlier: 4.066A pdb=" N VAL 1 67 " --> pdb=" O TYR 1 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP 1 72 " --> pdb=" O LEU 1 68 " (cutoff:3.500A) Processing helix chain '2' and resid 12 through 24 removed outlier: 3.567A pdb=" N LYS 2 18 " --> pdb=" O GLY 2 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA 2 21 " --> pdb=" O LYS 2 17 " (cutoff:3.500A) Processing helix chain '2' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN 2 33 " --> pdb=" O ASP 2 29 " (cutoff:3.500A) Processing helix chain '2' and resid 34 through 48 Processing helix chain '2' and resid 52 through 54 No H-bonds generated for 'chain '2' and resid 52 through 54' Processing helix chain '2' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR 2 99 " --> pdb=" O GLU 2 95 " (cutoff:3.500A) Processing helix chain '2' and resid 170 through 176 Processing helix chain '2' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU 2 180 " --> pdb=" O ALA 2 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS 2 187 " --> pdb=" O PHE 2 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL 2 192 " --> pdb=" O ALA 2 188 " (cutoff:3.500A) Processing helix chain '2' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL 2 213 " --> pdb=" O LEU 2 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU 2 214 " --> pdb=" O ASP 2 210 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN 2 215 " --> pdb=" O GLU 2 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN 2 219 " --> pdb=" O GLN 2 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR 2 221 " --> pdb=" O LYS 2 217 " (cutoff:3.500A) Processing helix chain '3' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYS 3 18 " --> pdb=" O GLY 3 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA 3 21 " --> pdb=" O LYS 3 17 " (cutoff:3.500A) Processing helix chain '3' and resid 28 through 33 Processing helix chain '3' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYS 3 44 " --> pdb=" O ASN 3 40 " (cutoff:3.500A) Processing helix chain '3' and resid 52 through 54 No H-bonds generated for 'chain '3' and resid 52 through 54' Processing helix chain '3' and resid 93 through 103 removed outlier: 4.306A pdb=" N TYR 3 99 " --> pdb=" O GLU 3 95 " (cutoff:3.500A) Processing helix chain '3' and resid 144 through 151 removed outlier: 3.737A pdb=" N SER 3 151 " --> pdb=" O PRO 3 147 " (cutoff:3.500A) Processing helix chain '3' and resid 170 through 176 removed outlier: 3.619A pdb=" N THR 3 174 " --> pdb=" O SER 3 170 " (cutoff:3.500A) Processing helix chain '3' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEU 3 180 " --> pdb=" O ALA 3 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS 3 187 " --> pdb=" O PHE 3 183 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL 3 192 " --> pdb=" O ALA 3 188 " (cutoff:3.500A) Processing helix chain '3' and resid 194 through 220 removed outlier: 3.857A pdb=" N GLU 3 211 " --> pdb=" O ALA 3 207 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N MET 3 212 " --> pdb=" O ILE 3 208 " (cutoff:3.500A) Processing helix chain '4' and resid 53 through 59 removed outlier: 3.712A pdb=" N LYS 4 57 " --> pdb=" O ASP 4 54 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP 4 58 " --> pdb=" O GLU 4 55 " (cutoff:3.500A) Processing helix chain '4' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASN 4 149 " --> pdb=" O ALA 4 146 " (cutoff:3.500A) Processing helix chain '4' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASN 4 764 " --> pdb=" O ASN 4 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU 4 765 " --> pdb=" O MET 4 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL 4 769 " --> pdb=" O GLU 4 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN 4 770 " --> pdb=" O VAL 4 766 " (cutoff:3.500A) Processing helix chain '4' and resid 771 through 774 Processing helix chain '4' and resid 780 through 782 No H-bonds generated for 'chain '4' and resid 780 through 782' Processing helix chain '5' and resid 7 through 33 removed outlier: 3.524A pdb=" N MET 5 31 " --> pdb=" O GLY 5 27 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 45 removed outlier: 4.649A pdb=" N GLU 5 39 " --> pdb=" O GLY 5 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRP 5 41 " --> pdb=" O ALA 5 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU 5 42 " --> pdb=" O ARG 5 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR 5 43 " --> pdb=" O GLU 5 39 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 57 removed outlier: 3.734A pdb=" N SER 5 57 " --> pdb=" O ALA 5 54 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASP 5 74 " --> pdb=" O GLY 5 70 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ASN 5 77 " --> pdb=" O GLN 5 73 " (cutoff:3.500A) Processing helix chain '5' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALA 5 99 " --> pdb=" O ASP 5 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP 5 100 " --> pdb=" O SER 5 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL 5 101 " --> pdb=" O ASP 5 97 " (cutoff:3.500A) Processing helix chain '5' and resid 115 through 126 Processing helix chain '5' and resid 231 through 236 Processing helix chain '5' and resid 257 through 265 removed outlier: 4.523A pdb=" N TRP 5 263 " --> pdb=" O SER 5 259 " (cutoff:3.500A) Processing helix chain '5' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASP 5 351 " --> pdb=" O ASP 5 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILE 5 352 " --> pdb=" O ILE 5 348 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN 5 366 " --> pdb=" O GLY 5 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYR 5 372 " --> pdb=" O ASN 5 368 " (cutoff:3.500A) Processing helix chain '5' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEU 5 388 " --> pdb=" O ARG 5 384 " (cutoff:3.500A) Processing helix chain '5' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEU 5 426 " --> pdb=" O MET 5 422 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS 5 427 " --> pdb=" O SER 5 423 " (cutoff:3.500A) Processing helix chain '5' and resid 441 through 447 Processing helix chain '5' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYR 5 451 " --> pdb=" O ASP 5 448 " (cutoff:3.500A) Processing helix chain '5' and resid 459 through 464 Processing helix chain '5' and resid 464 through 476 removed outlier: 4.245A pdb=" N VAL 5 468 " --> pdb=" O ARG 5 464 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N CYS 5 469 " --> pdb=" O LEU 5 465 " (cutoff:3.500A) Processing helix chain '5' and resid 476 through 489 Processing helix chain '5' and resid 508 through 512 Processing helix chain '5' and resid 527 through 546 removed outlier: 3.634A pdb=" N GLU 5 531 " --> pdb=" O ASN 5 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG 5 532 " --> pdb=" O GLU 5 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP 5 546 " --> pdb=" O LEU 5 542 " (cutoff:3.500A) Processing helix chain '5' and resid 555 through 568 removed outlier: 3.682A pdb=" N ARG 5 559 " --> pdb=" O LEU 5 555 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N TYR 5 560 " --> pdb=" O GLU 5 556 " (cutoff:3.500A) Processing helix chain '5' and resid 580 through 584 Processing helix chain '5' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASP 5 617 " --> pdb=" O LYS 5 613 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ALA 5 618 " --> pdb=" O MET 5 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE 5 619 " --> pdb=" O ILE 5 615 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP 5 620 " --> pdb=" O ALA 5 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALA 5 633 " --> pdb=" O GLN 5 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP 5 634 " --> pdb=" O GLN 5 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN 5 640 " --> pdb=" O LEU 5 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU 5 648 " --> pdb=" O GLN 5 644 " (cutoff:3.500A) Processing helix chain '6' and resid 7 through 33 Processing helix chain '6' and resid 33 through 45 removed outlier: 4.429A pdb=" N GLU 6 39 " --> pdb=" O GLY 6 35 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU 6 42 " --> pdb=" O ARG 6 38 " (cutoff:3.500A) Processing helix chain '6' and resid 53 through 57 removed outlier: 3.747A pdb=" N SER 6 57 " --> pdb=" O ALA 6 54 " (cutoff:3.500A) Processing helix chain '6' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASN 6 69 " --> pdb=" O TRP 6 65 " (cutoff:3.500A) Processing helix chain '6' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILE 6 76 " --> pdb=" O LEU 6 72 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASN 6 77 " --> pdb=" O GLN 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 95 through 111 removed outlier: 3.865A pdb=" N ASP 6 100 " --> pdb=" O SER 6 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL 6 101 " --> pdb=" O ASP 6 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU 6 111 " --> pdb=" O ASN 6 107 " (cutoff:3.500A) Processing helix chain '6' and resid 115 through 126 removed outlier: 3.778A pdb=" N GLN 6 125 " --> pdb=" O SER 6 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU 6 126 " --> pdb=" O SER 6 122 " (cutoff:3.500A) Processing helix chain '6' and resid 231 through 236 Processing helix chain '6' and resid 257 through 265 removed outlier: 5.136A pdb=" N TRP 6 263 " --> pdb=" O SER 6 259 " (cutoff:3.500A) Processing helix chain '6' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASP 6 351 " --> pdb=" O ASP 6 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE 6 352 " --> pdb=" O ILE 6 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN 6 366 " --> pdb=" O GLY 6 362 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN 6 369 " --> pdb=" O ASP 6 365 " (cutoff:3.500A) Processing helix chain '6' and resid 383 through 388 Processing helix chain '6' and resid 418 through 421 Processing helix chain '6' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEU 6 426 " --> pdb=" O MET 6 422 " (cutoff:3.500A) Processing helix chain '6' and resid 441 through 447 removed outlier: 3.536A pdb=" N LYS 6 446 " --> pdb=" O PRO 6 442 " (cutoff:3.500A) Processing helix chain '6' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYR 6 451 " --> pdb=" O ASP 6 448 " (cutoff:3.500A) Processing helix chain '6' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEU 6 465 " --> pdb=" O ALA 6 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET 6 467 " --> pdb=" O ASN 6 463 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL 6 468 " --> pdb=" O ARG 6 464 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N CYS 6 469 " --> pdb=" O LEU 6 465 " (cutoff:3.500A) Processing helix chain '6' and resid 476 through 488 Processing helix chain '6' and resid 489 through 491 No H-bonds generated for 'chain '6' and resid 489 through 491' Processing helix chain '6' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLN 6 511 " --> pdb=" O ASN 6 508 " (cutoff:3.500A) Processing helix chain '6' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASP 6 546 " --> pdb=" O LEU 6 542 " (cutoff:3.500A) Processing helix chain '6' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEU 6 568 " --> pdb=" O GLN 6 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N MET 6 569 " --> pdb=" O ILE 6 565 " (cutoff:3.500A) Processing helix chain '6' and resid 580 through 584 Processing helix chain '6' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLN 6 612 " --> pdb=" O GLN 6 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS 6 613 " --> pdb=" O ALA 6 609 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N MET 6 614 " --> pdb=" O SER 6 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE 6 615 " --> pdb=" O SER 6 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA 6 618 " --> pdb=" O MET 6 614 " (cutoff:3.500A) Processing helix chain '6' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARG 6 639 " --> pdb=" O GLU 6 635 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU 6 648 " --> pdb=" O GLN 6 644 " (cutoff:3.500A) Processing helix chain '7' and resid 26 through 42 Processing helix chain '7' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE 7 56 " --> pdb=" O ASP 7 52 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS 7 62 " --> pdb=" O ILE 7 58 " (cutoff:3.500A) Processing helix chain '7' and resid 88 through 98 Processing helix chain '8' and resid 24 through 42 removed outlier: 4.302A pdb=" N ALA 8 28 " --> pdb=" O ILE 8 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA 8 29 " --> pdb=" O TYR 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE 8 56 " --> pdb=" O ASP 8 52 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU 8 63 " --> pdb=" O MET 8 59 " (cutoff:3.500A) Processing helix chain '8' and resid 87 through 99 Processing helix chain '9' and resid 25 through 42 removed outlier: 4.278A pdb=" N ALA 9 29 " --> pdb=" O TYR 9 25 " (cutoff:3.500A) Processing helix chain '9' and resid 52 through 63 removed outlier: 3.651A pdb=" N GLU 9 61 " --> pdb=" O LYS 9 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS 9 62 " --> pdb=" O ILE 9 58 " (cutoff:3.500A) Processing helix chain '9' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR 9 91 " --> pdb=" O LYS 9 87 " (cutoff:3.500A) Processing helix chain 'a' and resid 24 through 88 Processing helix chain 'b' and resid 30 through 91 removed outlier: 3.657A pdb=" N LEU b 44 " --> pdb=" O TYR b 40 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ALA b 45 " --> pdb=" O TRP b 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU b 46 " --> pdb=" O ALA b 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER b 47 " --> pdb=" O LEU b 43 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU b 58 " --> pdb=" O ASP b 54 " (cutoff:3.500A) Processing helix chain 'c' and resid 30 through 62 removed outlier: 3.768A pdb=" N LEU c 62 " --> pdb=" O GLU c 58 " (cutoff:3.500A) Processing helix chain 'c' and resid 63 through 91 removed outlier: 4.067A pdb=" N VAL c 67 " --> pdb=" O TYR c 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP c 72 " --> pdb=" O LEU c 68 " (cutoff:3.500A) Processing helix chain 'd' and resid 12 through 24 removed outlier: 3.568A pdb=" N LYS d 18 " --> pdb=" O GLY d 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA d 21 " --> pdb=" O LYS d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN d 33 " --> pdb=" O ASP d 29 " (cutoff:3.500A) Processing helix chain 'd' and resid 34 through 48 Processing helix chain 'd' and resid 52 through 54 No H-bonds generated for 'chain 'd' and resid 52 through 54' Processing helix chain 'd' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR d 99 " --> pdb=" O GLU d 95 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 176 Processing helix chain 'd' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU d 180 " --> pdb=" O ALA d 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS d 187 " --> pdb=" O PHE d 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL d 192 " --> pdb=" O ALA d 188 " (cutoff:3.500A) Processing helix chain 'd' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL d 213 " --> pdb=" O LEU d 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU d 214 " --> pdb=" O ASP d 210 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLN d 215 " --> pdb=" O GLU d 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN d 219 " --> pdb=" O GLN d 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR d 221 " --> pdb=" O LYS d 217 " (cutoff:3.500A) Processing helix chain 'e' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYS e 18 " --> pdb=" O GLY e 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA e 21 " --> pdb=" O LYS e 17 " (cutoff:3.500A) Processing helix chain 'e' and resid 28 through 33 Processing helix chain 'e' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYS e 44 " --> pdb=" O ASN e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 52 through 54 No H-bonds generated for 'chain 'e' and resid 52 through 54' Processing helix chain 'e' and resid 93 through 103 removed outlier: 4.307A pdb=" N TYR e 99 " --> pdb=" O GLU e 95 " (cutoff:3.500A) Processing helix chain 'e' and resid 144 through 151 removed outlier: 3.736A pdb=" N SER e 151 " --> pdb=" O PRO e 147 " (cutoff:3.500A) Processing helix chain 'e' and resid 170 through 176 removed outlier: 3.619A pdb=" N THR e 174 " --> pdb=" O SER e 170 " (cutoff:3.500A) Processing helix chain 'e' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEU e 180 " --> pdb=" O ALA e 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS e 187 " --> pdb=" O PHE e 183 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL e 192 " --> pdb=" O ALA e 188 " (cutoff:3.500A) Processing helix chain 'e' and resid 194 through 220 removed outlier: 3.858A pdb=" N GLU e 211 " --> pdb=" O ALA e 207 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N MET e 212 " --> pdb=" O ILE e 208 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 59 removed outlier: 3.712A pdb=" N LYS f 57 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP f 58 " --> pdb=" O GLU f 55 " (cutoff:3.500A) Processing helix chain 'f' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASN f 149 " --> pdb=" O ALA f 146 " (cutoff:3.500A) Processing helix chain 'f' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASN f 764 " --> pdb=" O ASN f 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU f 765 " --> pdb=" O MET f 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL f 769 " --> pdb=" O GLU f 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN f 770 " --> pdb=" O VAL f 766 " (cutoff:3.500A) Processing helix chain 'f' and resid 771 through 774 Processing helix chain 'f' and resid 780 through 782 No H-bonds generated for 'chain 'f' and resid 780 through 782' Processing helix chain 'g' and resid 7 through 33 removed outlier: 3.525A pdb=" N MET g 31 " --> pdb=" O GLY g 27 " (cutoff:3.500A) Processing helix chain 'g' and resid 33 through 45 removed outlier: 4.649A pdb=" N GLU g 39 " --> pdb=" O GLY g 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRP g 41 " --> pdb=" O ALA g 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU g 42 " --> pdb=" O ARG g 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR g 43 " --> pdb=" O GLU g 39 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 57 removed outlier: 3.735A pdb=" N SER g 57 " --> pdb=" O ALA g 54 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASP g 74 " --> pdb=" O GLY g 70 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN g 77 " --> pdb=" O GLN g 73 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALA g 99 " --> pdb=" O ASP g 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP g 100 " --> pdb=" O SER g 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL g 101 " --> pdb=" O ASP g 97 " (cutoff:3.500A) Processing helix chain 'g' and resid 115 through 126 Processing helix chain 'g' and resid 231 through 236 Processing helix chain 'g' and resid 257 through 265 removed outlier: 4.524A pdb=" N TRP g 263 " --> pdb=" O SER g 259 " (cutoff:3.500A) Processing helix chain 'g' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASP g 351 " --> pdb=" O ASP g 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILE g 352 " --> pdb=" O ILE g 348 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ASN g 366 " --> pdb=" O GLY g 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYR g 372 " --> pdb=" O ASN g 368 " (cutoff:3.500A) Processing helix chain 'g' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEU g 388 " --> pdb=" O ARG g 384 " (cutoff:3.500A) Processing helix chain 'g' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEU g 426 " --> pdb=" O MET g 422 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS g 427 " --> pdb=" O SER g 423 " (cutoff:3.500A) Processing helix chain 'g' and resid 441 through 447 Processing helix chain 'g' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYR g 451 " --> pdb=" O ASP g 448 " (cutoff:3.500A) Processing helix chain 'g' and resid 459 through 464 Processing helix chain 'g' and resid 464 through 476 removed outlier: 4.245A pdb=" N VAL g 468 " --> pdb=" O ARG g 464 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N CYS g 469 " --> pdb=" O LEU g 465 " (cutoff:3.500A) Processing helix chain 'g' and resid 476 through 489 Processing helix chain 'g' and resid 508 through 512 Processing helix chain 'g' and resid 527 through 546 removed outlier: 3.635A pdb=" N GLU g 531 " --> pdb=" O ASN g 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG g 532 " --> pdb=" O GLU g 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP g 546 " --> pdb=" O LEU g 542 " (cutoff:3.500A) Processing helix chain 'g' and resid 555 through 568 removed outlier: 3.681A pdb=" N ARG g 559 " --> pdb=" O LEU g 555 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N TYR g 560 " --> pdb=" O GLU g 556 " (cutoff:3.500A) Processing helix chain 'g' and resid 580 through 584 Processing helix chain 'g' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASP g 617 " --> pdb=" O LYS g 613 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ALA g 618 " --> pdb=" O MET g 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE g 619 " --> pdb=" O ILE g 615 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP g 620 " --> pdb=" O ALA g 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALA g 633 " --> pdb=" O GLN g 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP g 634 " --> pdb=" O GLN g 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN g 640 " --> pdb=" O LEU g 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU g 648 " --> pdb=" O GLN g 644 " (cutoff:3.500A) Processing helix chain 'h' and resid 7 through 33 Processing helix chain 'h' and resid 33 through 45 removed outlier: 4.429A pdb=" N GLU h 39 " --> pdb=" O GLY h 35 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU h 42 " --> pdb=" O ARG h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 57 removed outlier: 3.747A pdb=" N SER h 57 " --> pdb=" O ALA h 54 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASN h 69 " --> pdb=" O TRP h 65 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILE h 76 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ASN h 77 " --> pdb=" O GLN h 73 " (cutoff:3.500A) Processing helix chain 'h' and resid 95 through 111 removed outlier: 3.865A pdb=" N ASP h 100 " --> pdb=" O SER h 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL h 101 " --> pdb=" O ASP h 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU h 111 " --> pdb=" O ASN h 107 " (cutoff:3.500A) Processing helix chain 'h' and resid 115 through 126 removed outlier: 3.779A pdb=" N GLN h 125 " --> pdb=" O SER h 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU h 126 " --> pdb=" O SER h 122 " (cutoff:3.500A) Processing helix chain 'h' and resid 231 through 236 Processing helix chain 'h' and resid 257 through 265 removed outlier: 5.136A pdb=" N TRP h 263 " --> pdb=" O SER h 259 " (cutoff:3.500A) Processing helix chain 'h' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASP h 351 " --> pdb=" O ASP h 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE h 352 " --> pdb=" O ILE h 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN h 366 " --> pdb=" O GLY h 362 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN h 369 " --> pdb=" O ASP h 365 " (cutoff:3.500A) Processing helix chain 'h' and resid 383 through 388 Processing helix chain 'h' and resid 418 through 421 Processing helix chain 'h' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEU h 426 " --> pdb=" O MET h 422 " (cutoff:3.500A) Processing helix chain 'h' and resid 441 through 447 removed outlier: 3.536A pdb=" N LYS h 446 " --> pdb=" O PRO h 442 " (cutoff:3.500A) Processing helix chain 'h' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYR h 451 " --> pdb=" O ASP h 448 " (cutoff:3.500A) Processing helix chain 'h' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEU h 465 " --> pdb=" O ALA h 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET h 467 " --> pdb=" O ASN h 463 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N VAL h 468 " --> pdb=" O ARG h 464 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N CYS h 469 " --> pdb=" O LEU h 465 " (cutoff:3.500A) Processing helix chain 'h' and resid 476 through 488 Processing helix chain 'h' and resid 489 through 491 No H-bonds generated for 'chain 'h' and resid 489 through 491' Processing helix chain 'h' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLN h 511 " --> pdb=" O ASN h 508 " (cutoff:3.500A) Processing helix chain 'h' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASP h 546 " --> pdb=" O LEU h 542 " (cutoff:3.500A) Processing helix chain 'h' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEU h 568 " --> pdb=" O GLN h 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N MET h 569 " --> pdb=" O ILE h 565 " (cutoff:3.500A) Processing helix chain 'h' and resid 580 through 584 Processing helix chain 'h' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLN h 612 " --> pdb=" O GLN h 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS h 613 " --> pdb=" O ALA h 609 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N MET h 614 " --> pdb=" O SER h 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE h 615 " --> pdb=" O SER h 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA h 618 " --> pdb=" O MET h 614 " (cutoff:3.500A) Processing helix chain 'h' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARG h 639 " --> pdb=" O GLU h 635 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU h 648 " --> pdb=" O GLN h 644 " (cutoff:3.500A) Processing helix chain 'i' and resid 26 through 42 Processing helix chain 'i' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE i 56 " --> pdb=" O ASP i 52 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 88 through 98 Processing helix chain 'j' and resid 24 through 42 removed outlier: 4.301A pdb=" N ALA j 28 " --> pdb=" O ILE j 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA j 29 " --> pdb=" O TYR j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE j 56 " --> pdb=" O ASP j 52 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU j 63 " --> pdb=" O MET j 59 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 99 Processing helix chain 'k' and resid 25 through 42 removed outlier: 4.278A pdb=" N ALA k 29 " --> pdb=" O TYR k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 52 through 63 removed outlier: 3.652A pdb=" N GLU k 61 " --> pdb=" O LYS k 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS k 62 " --> pdb=" O ILE k 58 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR k 91 " --> pdb=" O LYS k 87 " (cutoff:3.500A) Processing helix chain 'l' and resid 24 through 88 Processing helix chain 'm' and resid 30 through 91 removed outlier: 3.656A pdb=" N LEU m 44 " --> pdb=" O TYR m 40 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA m 45 " --> pdb=" O TRP m 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU m 46 " --> pdb=" O ALA m 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER m 47 " --> pdb=" O LEU m 43 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU m 58 " --> pdb=" O ASP m 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 30 through 62 removed outlier: 3.769A pdb=" N LEU n 62 " --> pdb=" O GLU n 58 " (cutoff:3.500A) Processing helix chain 'n' and resid 63 through 91 removed outlier: 4.067A pdb=" N VAL n 67 " --> pdb=" O TYR n 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP n 72 " --> pdb=" O LEU n 68 " (cutoff:3.500A) Processing helix chain 'o' and resid 12 through 24 removed outlier: 3.568A pdb=" N LYS o 18 " --> pdb=" O GLY o 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA o 21 " --> pdb=" O LYS o 17 " (cutoff:3.500A) Processing helix chain 'o' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN o 33 " --> pdb=" O ASP o 29 " (cutoff:3.500A) Processing helix chain 'o' and resid 34 through 48 Processing helix chain 'o' and resid 52 through 54 No H-bonds generated for 'chain 'o' and resid 52 through 54' Processing helix chain 'o' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR o 99 " --> pdb=" O GLU o 95 " (cutoff:3.500A) Processing helix chain 'o' and resid 170 through 176 Processing helix chain 'o' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU o 180 " --> pdb=" O ALA o 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS o 187 " --> pdb=" O PHE o 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL o 192 " --> pdb=" O ALA o 188 " (cutoff:3.500A) Processing helix chain 'o' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL o 213 " --> pdb=" O LEU o 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU o 214 " --> pdb=" O ASP o 210 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN o 215 " --> pdb=" O GLU o 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN o 219 " --> pdb=" O GLN o 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR o 221 " --> pdb=" O LYS o 217 " (cutoff:3.500A) Processing helix chain 'p' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYS p 18 " --> pdb=" O GLY p 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA p 21 " --> pdb=" O LYS p 17 " (cutoff:3.500A) Processing helix chain 'p' and resid 28 through 33 Processing helix chain 'p' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYS p 44 " --> pdb=" O ASN p 40 " (cutoff:3.500A) Processing helix chain 'p' and resid 52 through 54 No H-bonds generated for 'chain 'p' and resid 52 through 54' Processing helix chain 'p' and resid 93 through 103 removed outlier: 4.306A pdb=" N TYR p 99 " --> pdb=" O GLU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 144 through 151 removed outlier: 3.737A pdb=" N SER p 151 " --> pdb=" O PRO p 147 " (cutoff:3.500A) Processing helix chain 'p' and resid 170 through 176 removed outlier: 3.620A pdb=" N THR p 174 " --> pdb=" O SER p 170 " (cutoff:3.500A) Processing helix chain 'p' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEU p 180 " --> pdb=" O ALA p 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS p 187 " --> pdb=" O PHE p 183 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL p 192 " --> pdb=" O ALA p 188 " (cutoff:3.500A) Processing helix chain 'p' and resid 194 through 220 removed outlier: 3.857A pdb=" N GLU p 211 " --> pdb=" O ALA p 207 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N MET p 212 " --> pdb=" O ILE p 208 " (cutoff:3.500A) Processing helix chain 'q' and resid 53 through 59 removed outlier: 3.711A pdb=" N LYS q 57 " --> pdb=" O ASP q 54 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP q 58 " --> pdb=" O GLU q 55 " (cutoff:3.500A) Processing helix chain 'q' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASN q 149 " --> pdb=" O ALA q 146 " (cutoff:3.500A) Processing helix chain 'q' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASN q 764 " --> pdb=" O ASN q 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU q 765 " --> pdb=" O MET q 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL q 769 " --> pdb=" O GLU q 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN q 770 " --> pdb=" O VAL q 766 " (cutoff:3.500A) Processing helix chain 'q' and resid 771 through 774 Processing helix chain 'q' and resid 780 through 782 No H-bonds generated for 'chain 'q' and resid 780 through 782' Processing helix chain 'r' and resid 7 through 33 removed outlier: 3.525A pdb=" N MET r 31 " --> pdb=" O GLY r 27 " (cutoff:3.500A) Processing helix chain 'r' and resid 33 through 45 removed outlier: 4.648A pdb=" N GLU r 39 " --> pdb=" O GLY r 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRP r 41 " --> pdb=" O ALA r 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU r 42 " --> pdb=" O ARG r 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR r 43 " --> pdb=" O GLU r 39 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 57 removed outlier: 3.734A pdb=" N SER r 57 " --> pdb=" O ALA r 54 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASP r 74 " --> pdb=" O GLY r 70 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN r 77 " --> pdb=" O GLN r 73 " (cutoff:3.500A) Processing helix chain 'r' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALA r 99 " --> pdb=" O ASP r 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP r 100 " --> pdb=" O SER r 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL r 101 " --> pdb=" O ASP r 97 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 126 Processing helix chain 'r' and resid 231 through 236 Processing helix chain 'r' and resid 257 through 265 removed outlier: 4.524A pdb=" N TRP r 263 " --> pdb=" O SER r 259 " (cutoff:3.500A) Processing helix chain 'r' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASP r 351 " --> pdb=" O ASP r 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILE r 352 " --> pdb=" O ILE r 348 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN r 366 " --> pdb=" O GLY r 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYR r 372 " --> pdb=" O ASN r 368 " (cutoff:3.500A) Processing helix chain 'r' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEU r 388 " --> pdb=" O ARG r 384 " (cutoff:3.500A) Processing helix chain 'r' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEU r 426 " --> pdb=" O MET r 422 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS r 427 " --> pdb=" O SER r 423 " (cutoff:3.500A) Processing helix chain 'r' and resid 441 through 447 Processing helix chain 'r' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYR r 451 " --> pdb=" O ASP r 448 " (cutoff:3.500A) Processing helix chain 'r' and resid 459 through 464 Processing helix chain 'r' and resid 464 through 476 removed outlier: 4.245A pdb=" N VAL r 468 " --> pdb=" O ARG r 464 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N CYS r 469 " --> pdb=" O LEU r 465 " (cutoff:3.500A) Processing helix chain 'r' and resid 476 through 489 Processing helix chain 'r' and resid 508 through 512 Processing helix chain 'r' and resid 527 through 546 removed outlier: 3.634A pdb=" N GLU r 531 " --> pdb=" O ASN r 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG r 532 " --> pdb=" O GLU r 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP r 546 " --> pdb=" O LEU r 542 " (cutoff:3.500A) Processing helix chain 'r' and resid 555 through 568 removed outlier: 3.682A pdb=" N ARG r 559 " --> pdb=" O LEU r 555 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N TYR r 560 " --> pdb=" O GLU r 556 " (cutoff:3.500A) Processing helix chain 'r' and resid 580 through 584 Processing helix chain 'r' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASP r 617 " --> pdb=" O LYS r 613 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ALA r 618 " --> pdb=" O MET r 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE r 619 " --> pdb=" O ILE r 615 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP r 620 " --> pdb=" O ALA r 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALA r 633 " --> pdb=" O GLN r 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASP r 634 " --> pdb=" O GLN r 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN r 640 " --> pdb=" O LEU r 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU r 648 " --> pdb=" O GLN r 644 " (cutoff:3.500A) Processing helix chain 's' and resid 7 through 33 Processing helix chain 's' and resid 33 through 45 removed outlier: 4.428A pdb=" N GLU s 39 " --> pdb=" O GLY s 35 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU s 42 " --> pdb=" O ARG s 38 " (cutoff:3.500A) Processing helix chain 's' and resid 53 through 57 removed outlier: 3.746A pdb=" N SER s 57 " --> pdb=" O ALA s 54 " (cutoff:3.500A) Processing helix chain 's' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASN s 69 " --> pdb=" O TRP s 65 " (cutoff:3.500A) Processing helix chain 's' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILE s 76 " --> pdb=" O LEU s 72 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASN s 77 " --> pdb=" O GLN s 73 " (cutoff:3.500A) Processing helix chain 's' and resid 95 through 111 removed outlier: 3.865A pdb=" N ASP s 100 " --> pdb=" O SER s 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL s 101 " --> pdb=" O ASP s 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU s 111 " --> pdb=" O ASN s 107 " (cutoff:3.500A) Processing helix chain 's' and resid 115 through 126 removed outlier: 3.778A pdb=" N GLN s 125 " --> pdb=" O SER s 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU s 126 " --> pdb=" O SER s 122 " (cutoff:3.500A) Processing helix chain 's' and resid 231 through 236 Processing helix chain 's' and resid 257 through 265 removed outlier: 5.137A pdb=" N TRP s 263 " --> pdb=" O SER s 259 " (cutoff:3.500A) Processing helix chain 's' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASP s 351 " --> pdb=" O ASP s 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE s 352 " --> pdb=" O ILE s 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN s 366 " --> pdb=" O GLY s 362 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN s 369 " --> pdb=" O ASP s 365 " (cutoff:3.500A) Processing helix chain 's' and resid 383 through 388 Processing helix chain 's' and resid 418 through 421 Processing helix chain 's' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEU s 426 " --> pdb=" O MET s 422 " (cutoff:3.500A) Processing helix chain 's' and resid 441 through 447 removed outlier: 3.536A pdb=" N LYS s 446 " --> pdb=" O PRO s 442 " (cutoff:3.500A) Processing helix chain 's' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYR s 451 " --> pdb=" O ASP s 448 " (cutoff:3.500A) Processing helix chain 's' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEU s 465 " --> pdb=" O ALA s 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET s 467 " --> pdb=" O ASN s 463 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL s 468 " --> pdb=" O ARG s 464 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N CYS s 469 " --> pdb=" O LEU s 465 " (cutoff:3.500A) Processing helix chain 's' and resid 476 through 488 Processing helix chain 's' and resid 489 through 491 No H-bonds generated for 'chain 's' and resid 489 through 491' Processing helix chain 's' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLN s 511 " --> pdb=" O ASN s 508 " (cutoff:3.500A) Processing helix chain 's' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASP s 546 " --> pdb=" O LEU s 542 " (cutoff:3.500A) Processing helix chain 's' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEU s 568 " --> pdb=" O GLN s 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N MET s 569 " --> pdb=" O ILE s 565 " (cutoff:3.500A) Processing helix chain 's' and resid 580 through 584 Processing helix chain 's' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLN s 612 " --> pdb=" O GLN s 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS s 613 " --> pdb=" O ALA s 609 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N MET s 614 " --> pdb=" O SER s 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE s 615 " --> pdb=" O SER s 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA s 618 " --> pdb=" O MET s 614 " (cutoff:3.500A) Processing helix chain 's' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARG s 639 " --> pdb=" O GLU s 635 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU s 648 " --> pdb=" O GLN s 644 " (cutoff:3.500A) Processing helix chain 't' and resid 26 through 42 Processing helix chain 't' and resid 52 through 63 removed outlier: 3.607A pdb=" N PHE t 56 " --> pdb=" O ASP t 52 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS t 62 " --> pdb=" O ILE t 58 " (cutoff:3.500A) Processing helix chain 't' and resid 88 through 98 Processing helix chain 'u' and resid 24 through 42 removed outlier: 4.301A pdb=" N ALA u 28 " --> pdb=" O ILE u 24 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA u 29 " --> pdb=" O TYR u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 52 through 63 removed outlier: 3.769A pdb=" N PHE u 56 " --> pdb=" O ASP u 52 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU u 63 " --> pdb=" O MET u 59 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 99 Processing helix chain 'v' and resid 25 through 42 removed outlier: 4.277A pdb=" N ALA v 29 " --> pdb=" O TYR v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 52 through 63 removed outlier: 3.651A pdb=" N GLU v 61 " --> pdb=" O LYS v 57 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS v 62 " --> pdb=" O ILE v 58 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 99 removed outlier: 3.875A pdb=" N THR v 91 " --> pdb=" O LYS v 87 " (cutoff:3.500A) Processing helix chain 'w' and resid 24 through 88 Processing helix chain 'x' and resid 30 through 91 removed outlier: 3.657A pdb=" N LEU x 44 " --> pdb=" O TYR x 40 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA x 45 " --> pdb=" O TRP x 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU x 46 " --> pdb=" O ALA x 42 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER x 47 " --> pdb=" O LEU x 43 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU x 58 " --> pdb=" O ASP x 54 " (cutoff:3.500A) Processing helix chain 'y' and resid 30 through 62 removed outlier: 3.769A pdb=" N LEU y 62 " --> pdb=" O GLU y 58 " (cutoff:3.500A) Processing helix chain 'y' and resid 63 through 91 removed outlier: 4.066A pdb=" N VAL y 67 " --> pdb=" O TYR y 63 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP y 72 " --> pdb=" O LEU y 68 " (cutoff:3.500A) Processing helix chain 'z' and resid 12 through 24 removed outlier: 3.567A pdb=" N LYS z 18 " --> pdb=" O GLY z 14 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) Processing helix chain 'z' and resid 28 through 33 removed outlier: 3.653A pdb=" N ASN z 33 " --> pdb=" O ASP z 29 " (cutoff:3.500A) Processing helix chain 'z' and resid 34 through 48 Processing helix chain 'z' and resid 52 through 54 No H-bonds generated for 'chain 'z' and resid 52 through 54' Processing helix chain 'z' and resid 93 through 105 removed outlier: 4.095A pdb=" N TYR z 99 " --> pdb=" O GLU z 95 " (cutoff:3.500A) Processing helix chain 'z' and resid 170 through 176 Processing helix chain 'z' and resid 176 through 192 removed outlier: 4.005A pdb=" N LEU z 180 " --> pdb=" O ALA z 176 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS z 187 " --> pdb=" O PHE z 183 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL z 192 " --> pdb=" O ALA z 188 " (cutoff:3.500A) Processing helix chain 'z' and resid 194 through 221 removed outlier: 4.193A pdb=" N VAL z 213 " --> pdb=" O LEU z 209 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU z 214 " --> pdb=" O ASP z 210 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN z 215 " --> pdb=" O GLU z 211 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN z 219 " --> pdb=" O GLN z 215 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR z 221 " --> pdb=" O LYS z 217 " (cutoff:3.500A) Processing helix chain 'AA' and resid 12 through 24 removed outlier: 4.945A pdb=" N LYSAA 18 " --> pdb=" O GLYAA 14 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALAAA 21 " --> pdb=" O LYSAA 17 " (cutoff:3.500A) Processing helix chain 'AA' and resid 28 through 33 Processing helix chain 'AA' and resid 34 through 48 removed outlier: 3.592A pdb=" N LYSAA 44 " --> pdb=" O ASNAA 40 " (cutoff:3.500A) Processing helix chain 'AA' and resid 52 through 54 No H-bonds generated for 'chain 'AA' and resid 52 through 54' Processing helix chain 'AA' and resid 93 through 103 removed outlier: 4.306A pdb=" N TYRAA 99 " --> pdb=" O GLUAA 95 " (cutoff:3.500A) Processing helix chain 'AA' and resid 144 through 151 removed outlier: 3.737A pdb=" N SERAA 151 " --> pdb=" O PROAA 147 " (cutoff:3.500A) Processing helix chain 'AA' and resid 170 through 176 removed outlier: 3.619A pdb=" N THRAA 174 " --> pdb=" O SERAA 170 " (cutoff:3.500A) Processing helix chain 'AA' and resid 176 through 192 removed outlier: 4.273A pdb=" N LEUAA 180 " --> pdb=" O ALAAA 176 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HISAA 187 " --> pdb=" O PHEAA 183 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VALAA 192 " --> pdb=" O ALAAA 188 " (cutoff:3.500A) Processing helix chain 'AA' and resid 194 through 220 removed outlier: 3.857A pdb=" N GLUAA 211 " --> pdb=" O ALAAA 207 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N METAA 212 " --> pdb=" O ILEAA 208 " (cutoff:3.500A) Processing helix chain 'AB' and resid 53 through 59 removed outlier: 3.712A pdb=" N LYSAB 57 " --> pdb=" O ASPAB 54 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASPAB 58 " --> pdb=" O GLUAB 55 " (cutoff:3.500A) Processing helix chain 'AB' and resid 145 through 149 removed outlier: 4.266A pdb=" N ASNAB 149 " --> pdb=" O ALAAB 146 " (cutoff:3.500A) Processing helix chain 'AB' and resid 758 through 770 removed outlier: 4.062A pdb=" N ASNAB 764 " --> pdb=" O ASNAB 760 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLUAB 765 " --> pdb=" O METAB 761 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VALAB 769 " --> pdb=" O GLUAB 765 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASNAB 770 " --> pdb=" O VALAB 766 " (cutoff:3.500A) Processing helix chain 'AB' and resid 771 through 774 Processing helix chain 'AB' and resid 780 through 782 No H-bonds generated for 'chain 'AB' and resid 780 through 782' Processing helix chain 'AC' and resid 7 through 33 removed outlier: 3.524A pdb=" N METAC 31 " --> pdb=" O GLYAC 27 " (cutoff:3.500A) Processing helix chain 'AC' and resid 33 through 45 removed outlier: 4.649A pdb=" N GLUAC 39 " --> pdb=" O GLYAC 35 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N TRPAC 41 " --> pdb=" O ALAAC 37 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLUAC 42 " --> pdb=" O ARGAC 38 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYRAC 43 " --> pdb=" O GLUAC 39 " (cutoff:3.500A) Processing helix chain 'AC' and resid 53 through 57 removed outlier: 3.734A pdb=" N SERAC 57 " --> pdb=" O ALAAC 54 " (cutoff:3.500A) Processing helix chain 'AC' and resid 62 through 79 removed outlier: 3.799A pdb=" N ASPAC 74 " --> pdb=" O GLYAC 70 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ASNAC 77 " --> pdb=" O GLNAC 73 " (cutoff:3.500A) Processing helix chain 'AC' and resid 95 through 111 removed outlier: 3.759A pdb=" N ALAAC 99 " --> pdb=" O ASPAC 95 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASPAC 100 " --> pdb=" O SERAC 96 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VALAC 101 " --> pdb=" O ASPAC 97 " (cutoff:3.500A) Processing helix chain 'AC' and resid 115 through 126 Processing helix chain 'AC' and resid 231 through 236 Processing helix chain 'AC' and resid 257 through 265 removed outlier: 4.523A pdb=" N TRPAC 263 " --> pdb=" O SERAC 259 " (cutoff:3.500A) Processing helix chain 'AC' and resid 344 through 372 removed outlier: 5.967A pdb=" N ASPAC 351 " --> pdb=" O ASPAC 347 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ILEAC 352 " --> pdb=" O ILEAC 348 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASNAC 366 " --> pdb=" O GLYAC 362 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N TYRAC 372 " --> pdb=" O ASNAC 368 " (cutoff:3.500A) Processing helix chain 'AC' and resid 383 through 388 removed outlier: 3.632A pdb=" N LEUAC 388 " --> pdb=" O ARGAC 384 " (cutoff:3.500A) Processing helix chain 'AC' and resid 422 through 431 removed outlier: 3.915A pdb=" N LEUAC 426 " --> pdb=" O METAC 422 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYSAC 427 " --> pdb=" O SERAC 423 " (cutoff:3.500A) Processing helix chain 'AC' and resid 441 through 447 Processing helix chain 'AC' and resid 448 through 452 removed outlier: 4.174A pdb=" N TYRAC 451 " --> pdb=" O ASPAC 448 " (cutoff:3.500A) Processing helix chain 'AC' and resid 459 through 464 Processing helix chain 'AC' and resid 464 through 476 removed outlier: 4.245A pdb=" N VALAC 468 " --> pdb=" O ARGAC 464 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N CYSAC 469 " --> pdb=" O LEUAC 465 " (cutoff:3.500A) Processing helix chain 'AC' and resid 476 through 489 Processing helix chain 'AC' and resid 508 through 512 Processing helix chain 'AC' and resid 527 through 546 removed outlier: 3.635A pdb=" N GLUAC 531 " --> pdb=" O ASNAC 527 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARGAC 532 " --> pdb=" O GLUAC 528 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASPAC 546 " --> pdb=" O LEUAC 542 " (cutoff:3.500A) Processing helix chain 'AC' and resid 555 through 568 removed outlier: 3.682A pdb=" N ARGAC 559 " --> pdb=" O LEUAC 555 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N TYRAC 560 " --> pdb=" O GLUAC 556 " (cutoff:3.500A) Processing helix chain 'AC' and resid 580 through 584 Processing helix chain 'AC' and resid 590 through 659 removed outlier: 3.751A pdb=" N ASPAC 617 " --> pdb=" O LYSAC 613 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ALAAC 618 " --> pdb=" O METAC 614 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHEAC 619 " --> pdb=" O ILEAC 615 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASPAC 620 " --> pdb=" O ALAAC 616 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ALAAC 633 " --> pdb=" O GLNAC 629 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ASPAC 634 " --> pdb=" O GLNAC 630 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLNAC 640 " --> pdb=" O LEUAC 636 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLUAC 648 " --> pdb=" O GLNAC 644 " (cutoff:3.500A) Processing helix chain 'AD' and resid 7 through 33 Processing helix chain 'AD' and resid 33 through 45 removed outlier: 4.429A pdb=" N GLUAD 39 " --> pdb=" O GLYAD 35 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLUAD 42 " --> pdb=" O ARGAD 38 " (cutoff:3.500A) Processing helix chain 'AD' and resid 53 through 57 removed outlier: 3.747A pdb=" N SERAD 57 " --> pdb=" O ALAAD 54 " (cutoff:3.500A) Processing helix chain 'AD' and resid 62 through 69 removed outlier: 3.633A pdb=" N ASNAD 69 " --> pdb=" O TRPAD 65 " (cutoff:3.500A) Processing helix chain 'AD' and resid 71 through 79 removed outlier: 3.624A pdb=" N ILEAD 76 " --> pdb=" O LEUAD 72 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASNAD 77 " --> pdb=" O GLNAD 73 " (cutoff:3.500A) Processing helix chain 'AD' and resid 95 through 111 removed outlier: 3.865A pdb=" N ASPAD 100 " --> pdb=" O SERAD 96 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VALAD 101 " --> pdb=" O ASPAD 97 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEUAD 111 " --> pdb=" O ASNAD 107 " (cutoff:3.500A) Processing helix chain 'AD' and resid 115 through 126 removed outlier: 3.778A pdb=" N GLNAD 125 " --> pdb=" O SERAD 121 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLUAD 126 " --> pdb=" O SERAD 122 " (cutoff:3.500A) Processing helix chain 'AD' and resid 231 through 236 Processing helix chain 'AD' and resid 257 through 265 removed outlier: 5.136A pdb=" N TRPAD 263 " --> pdb=" O SERAD 259 " (cutoff:3.500A) Processing helix chain 'AD' and resid 344 through 372 removed outlier: 5.971A pdb=" N ASPAD 351 " --> pdb=" O ASPAD 347 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILEAD 352 " --> pdb=" O ILEAD 348 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASNAD 366 " --> pdb=" O GLYAD 362 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASNAD 369 " --> pdb=" O ASPAD 365 " (cutoff:3.500A) Processing helix chain 'AD' and resid 383 through 388 Processing helix chain 'AD' and resid 418 through 421 Processing helix chain 'AD' and resid 422 through 431 removed outlier: 4.047A pdb=" N LEUAD 426 " --> pdb=" O METAD 422 " (cutoff:3.500A) Processing helix chain 'AD' and resid 441 through 447 removed outlier: 3.537A pdb=" N LYSAD 446 " --> pdb=" O PROAD 442 " (cutoff:3.500A) Processing helix chain 'AD' and resid 448 through 452 removed outlier: 4.011A pdb=" N TYRAD 451 " --> pdb=" O ASPAD 448 " (cutoff:3.500A) Processing helix chain 'AD' and resid 459 through 475 removed outlier: 4.076A pdb=" N LEUAD 465 " --> pdb=" O ALAAD 461 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N METAD 467 " --> pdb=" O ASNAD 463 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VALAD 468 " --> pdb=" O ARGAD 464 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N CYSAD 469 " --> pdb=" O LEUAD 465 " (cutoff:3.500A) Processing helix chain 'AD' and resid 476 through 488 Processing helix chain 'AD' and resid 489 through 491 No H-bonds generated for 'chain 'AD' and resid 489 through 491' Processing helix chain 'AD' and resid 508 through 512 removed outlier: 3.501A pdb=" N GLNAD 511 " --> pdb=" O ASNAD 508 " (cutoff:3.500A) Processing helix chain 'AD' and resid 527 through 546 removed outlier: 3.506A pdb=" N ASPAD 546 " --> pdb=" O LEUAD 542 " (cutoff:3.500A) Processing helix chain 'AD' and resid 555 through 570 removed outlier: 4.277A pdb=" N LEUAD 568 " --> pdb=" O GLNAD 564 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N METAD 569 " --> pdb=" O ILEAD 565 " (cutoff:3.500A) Processing helix chain 'AD' and resid 580 through 584 Processing helix chain 'AD' and resid 590 through 631 removed outlier: 3.962A pdb=" N GLNAD 612 " --> pdb=" O GLNAD 608 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYSAD 613 " --> pdb=" O ALAAD 609 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N METAD 614 " --> pdb=" O SERAD 610 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILEAD 615 " --> pdb=" O SERAD 611 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALAAD 618 " --> pdb=" O METAD 614 " (cutoff:3.500A) Processing helix chain 'AD' and resid 631 through 659 removed outlier: 3.675A pdb=" N ARGAD 639 " --> pdb=" O GLUAD 635 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLUAD 648 " --> pdb=" O GLNAD 644 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'I' and resid 56 through 60 removed outlier: 6.973A pdb=" N ILE I 153 " --> pdb=" O MET I 80 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N MET I 80 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N SER I 155 " --> pdb=" O GLN I 78 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU I 76 " --> pdb=" O TYR I 157 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'I' and resid 67 through 69 removed outlier: 6.572A pdb=" N GLN I 90 " --> pdb=" O PHE I 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG I 120 " --> pdb=" O GLN I 90 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 56 through 60 removed outlier: 3.502A pdb=" N SER H 155 " --> pdb=" O TRP H 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP H 79 " --> pdb=" O SER H 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYR H 157 " --> pdb=" O ALA H 77 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ALA H 77 " --> pdb=" O TYR H 157 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'H' and resid 90 through 91 removed outlier: 6.811A pdb=" N GLN H 90 " --> pdb=" O PHE H 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARG H 120 " --> pdb=" O GLN H 90 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'G' and resid 3 through 4 removed outlier: 4.211A pdb=" N ARG G 927 " --> pdb=" O VAL G 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VAL G 970 " --> pdb=" O ARG G 927 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'G' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARG G 905 " --> pdb=" O ASP G 983 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ASP G 983 " --> pdb=" O ARG G 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU G 907 " --> pdb=" O VAL G 981 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N VAL G 981 " --> pdb=" O GLU G 907 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N THR G 909 " --> pdb=" O TYR G 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYR G 979 " --> pdb=" O THR G 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR G 976 " --> pdb=" O SER G 945 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR G 956 " --> pdb=" O ALA G 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY G 944 " --> pdb=" O PRO G 954 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'G' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLN G 931 " --> pdb=" O ASN G 993 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'G' and resid 46 through 50 removed outlier: 6.129A pdb=" N GLY G 46 " --> pdb=" O ASP G 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP G 882 " --> pdb=" O GLY G 46 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE G 878 " --> pdb=" O LEU G 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY G 877 " --> pdb=" O SER G 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL G 881 " --> pdb=" O THR G 869 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THR G 869 " --> pdb=" O VAL G 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL G 868 " --> pdb=" O LEU G 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU G 827 " --> pdb=" O VAL G 868 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILE G 870 " --> pdb=" O ILE G 825 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ILE G 825 " --> pdb=" O ILE G 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLY G 872 " --> pdb=" O GLN G 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR G 802 " --> pdb=" O ILE G 819 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'G' and resid 79 through 80 removed outlier: 3.762A pdb=" N LEU G 90 " --> pdb=" O LEU G 79 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'G' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALA G 103 " --> pdb=" O THR G 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR G 525 " --> pdb=" O ALA G 103 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL G 105 " --> pdb=" O GLN G 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA G 109 " --> pdb=" O CYS G 519 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'G' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYS G 114 " --> pdb=" O LEU G 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE G 115 " --> pdb=" O GLY G 513 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY G 513 " --> pdb=" O ILE G 115 " (cutoff:3.500A) No H-bonds generated for sheet with id= 11 Processing sheet with id= 12, first strand: chain 'G' and resid 130 through 132 removed outlier: 3.835A pdb=" N ASN G 204 " --> pdb=" O MET G 131 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL G 203 " --> pdb=" O LEU G 186 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE G 205 " --> pdb=" O GLY G 184 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY G 184 " --> pdb=" O ILE G 205 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'G' and resid 140 through 141 Processing sheet with id= 14, first strand: chain 'G' and resid 218 through 222 removed outlier: 6.552A pdb=" N VAL G 219 " --> pdb=" O VAL G 285 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE G 287 " --> pdb=" O VAL G 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILE G 221 " --> pdb=" O ILE G 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA G 273 " --> pdb=" O ALA G 280 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'G' and resid 225 through 230 Processing sheet with id= 16, first strand: chain 'G' and resid 294 through 295 Processing sheet with id= 17, first strand: chain 'G' and resid 299 through 301 removed outlier: 6.909A pdb=" N VAL G 300 " --> pdb=" O VAL G 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR G 356 " --> pdb=" O THR G 327 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'G' and resid 334 through 335 Processing sheet with id= 19, first strand: chain 'G' and resid 456 through 458 Processing sheet with id= 20, first strand: chain 'G' and resid 541 through 542 Processing sheet with id= 21, first strand: chain 'G' and resid 575 through 577 Processing sheet with id= 22, first strand: chain 'G' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS G 591 " --> pdb=" O ARG G 608 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'G' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS G 591 " --> pdb=" O ARG G 608 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N ARG G 601 " --> pdb=" O TRP G 625 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N TRP G 625 " --> pdb=" O ARG G 601 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N PHE G 603 " --> pdb=" O LEU G 623 " (cutoff:3.500A) removed outlier: 9.016A pdb=" N LEU G 623 " --> pdb=" O PHE G 603 " (cutoff:3.500A) removed outlier: 8.625A pdb=" N LEU G 605 " --> pdb=" O LEU G 621 " (cutoff:3.500A) removed outlier: 8.223A pdb=" N LEU G 621 " --> pdb=" O LEU G 605 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR G 617 " --> pdb=" O GLU G 609 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY G 668 " --> pdb=" O TRP G 625 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'G' and resid 681 through 685 removed outlier: 3.655A pdb=" N ASP G 681 " --> pdb=" O TYR G 692 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N THR G 697 " --> pdb=" O LEU G 715 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 727 through 729 removed outlier: 3.585A pdb=" N VAL G 728 " --> pdb=" O PHE G 735 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 887 through 891 Processing sheet with id= 27, first strand: chain 'K' and resid 89 through 90 Processing sheet with id= 28, first strand: chain 'K' and resid 198 through 203 Processing sheet with id= 29, first strand: chain 'K' and resid 208 through 210 removed outlier: 3.500A pdb=" N ILE K 294 " --> pdb=" O TYR K 308 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N HIS K 319 " --> pdb=" O ILE K 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALA K 313 " --> pdb=" O ILE K 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILE K 317 " --> pdb=" O ALA K 313 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'K' and resid 494 through 497 removed outlier: 3.895A pdb=" N VAL K 494 " --> pdb=" O VAL K 507 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'J' and resid 86 through 89 removed outlier: 3.590A pdb=" N THR J 87 " --> pdb=" O VAL J 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL J 521 " --> pdb=" O THR J 87 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'J' and resid 200 through 203 removed outlier: 3.520A pdb=" N PHE J 134 " --> pdb=" O VAL J 203 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'J' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILE J 294 " --> pdb=" O TYR J 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALA J 313 " --> pdb=" O ILE J 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE J 317 " --> pdb=" O ALA J 313 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'J' and resid 494 through 498 removed outlier: 3.566A pdb=" N VAL J 494 " --> pdb=" O VAL J 507 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'R' and resid 56 through 60 removed outlier: 6.974A pdb=" N ILE R 153 " --> pdb=" O MET R 80 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N MET R 80 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N SER R 155 " --> pdb=" O GLN R 78 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU R 76 " --> pdb=" O TYR R 157 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'R' and resid 67 through 69 removed outlier: 6.573A pdb=" N GLN R 90 " --> pdb=" O PHE R 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG R 120 " --> pdb=" O GLN R 90 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 56 through 60 removed outlier: 3.502A pdb=" N SER S 155 " --> pdb=" O TRP S 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP S 79 " --> pdb=" O SER S 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYR S 157 " --> pdb=" O ALA S 77 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ALA S 77 " --> pdb=" O TYR S 157 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 90 through 91 removed outlier: 6.810A pdb=" N GLN S 90 " --> pdb=" O PHE S 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARG S 120 " --> pdb=" O GLN S 90 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 3 through 4 removed outlier: 4.212A pdb=" N ARG T 927 " --> pdb=" O VAL T 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VAL T 970 " --> pdb=" O ARG T 927 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARG T 905 " --> pdb=" O ASP T 983 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ASP T 983 " --> pdb=" O ARG T 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU T 907 " --> pdb=" O VAL T 981 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N VAL T 981 " --> pdb=" O GLU T 907 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N THR T 909 " --> pdb=" O TYR T 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYR T 979 " --> pdb=" O THR T 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR T 976 " --> pdb=" O SER T 945 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR T 956 " --> pdb=" O ALA T 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY T 944 " --> pdb=" O PRO T 954 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'T' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLN T 931 " --> pdb=" O ASN T 993 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'T' and resid 46 through 50 removed outlier: 6.130A pdb=" N GLY T 46 " --> pdb=" O ASP T 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP T 882 " --> pdb=" O GLY T 46 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE T 878 " --> pdb=" O LEU T 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY T 877 " --> pdb=" O SER T 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL T 881 " --> pdb=" O THR T 869 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THR T 869 " --> pdb=" O VAL T 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL T 868 " --> pdb=" O LEU T 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU T 827 " --> pdb=" O VAL T 868 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N ILE T 870 " --> pdb=" O ILE T 825 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE T 825 " --> pdb=" O ILE T 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLY T 872 " --> pdb=" O GLN T 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR T 802 " --> pdb=" O ILE T 819 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'T' and resid 79 through 80 removed outlier: 3.762A pdb=" N LEU T 90 " --> pdb=" O LEU T 79 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'T' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALA T 103 " --> pdb=" O THR T 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR T 525 " --> pdb=" O ALA T 103 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL T 105 " --> pdb=" O GLN T 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA T 109 " --> pdb=" O CYS T 519 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'T' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYS T 114 " --> pdb=" O LEU T 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE T 115 " --> pdb=" O GLY T 513 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY T 513 " --> pdb=" O ILE T 115 " (cutoff:3.500A) No H-bonds generated for sheet with id= 45 Processing sheet with id= 46, first strand: chain 'T' and resid 130 through 132 removed outlier: 3.836A pdb=" N ASN T 204 " --> pdb=" O MET T 131 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL T 203 " --> pdb=" O LEU T 186 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE T 205 " --> pdb=" O GLY T 184 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLY T 184 " --> pdb=" O ILE T 205 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'T' and resid 140 through 141 Processing sheet with id= 48, first strand: chain 'T' and resid 218 through 222 removed outlier: 6.552A pdb=" N VAL T 219 " --> pdb=" O VAL T 285 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE T 287 " --> pdb=" O VAL T 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILE T 221 " --> pdb=" O ILE T 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA T 273 " --> pdb=" O ALA T 280 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'T' and resid 225 through 230 Processing sheet with id= 50, first strand: chain 'T' and resid 294 through 295 Processing sheet with id= 51, first strand: chain 'T' and resid 299 through 301 removed outlier: 6.909A pdb=" N VAL T 300 " --> pdb=" O VAL T 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR T 356 " --> pdb=" O THR T 327 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'T' and resid 334 through 335 Processing sheet with id= 53, first strand: chain 'T' and resid 456 through 458 Processing sheet with id= 54, first strand: chain 'T' and resid 541 through 542 Processing sheet with id= 55, first strand: chain 'T' and resid 575 through 577 Processing sheet with id= 56, first strand: chain 'T' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS T 591 " --> pdb=" O ARG T 608 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'T' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS T 591 " --> pdb=" O ARG T 608 " (cutoff:3.500A) removed outlier: 8.654A pdb=" N ARG T 601 " --> pdb=" O TRP T 625 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N TRP T 625 " --> pdb=" O ARG T 601 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N PHE T 603 " --> pdb=" O LEU T 623 " (cutoff:3.500A) removed outlier: 9.015A pdb=" N LEU T 623 " --> pdb=" O PHE T 603 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N LEU T 605 " --> pdb=" O LEU T 621 " (cutoff:3.500A) removed outlier: 8.222A pdb=" N LEU T 621 " --> pdb=" O LEU T 605 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR T 617 " --> pdb=" O GLU T 609 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY T 668 " --> pdb=" O TRP T 625 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'T' and resid 681 through 685 removed outlier: 3.655A pdb=" N ASP T 681 " --> pdb=" O TYR T 692 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR T 697 " --> pdb=" O LEU T 715 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'T' and resid 727 through 729 removed outlier: 3.584A pdb=" N VAL T 728 " --> pdb=" O PHE T 735 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'T' and resid 887 through 891 Processing sheet with id= 61, first strand: chain 'U' and resid 89 through 90 Processing sheet with id= 62, first strand: chain 'U' and resid 198 through 203 Processing sheet with id= 63, first strand: chain 'U' and resid 208 through 210 removed outlier: 3.670A pdb=" N HIS U 319 " --> pdb=" O ILE U 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALA U 313 " --> pdb=" O ILE U 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILE U 317 " --> pdb=" O ALA U 313 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'U' and resid 494 through 497 removed outlier: 3.895A pdb=" N VAL U 494 " --> pdb=" O VAL U 507 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'V' and resid 86 through 89 removed outlier: 3.589A pdb=" N THR V 87 " --> pdb=" O VAL V 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL V 521 " --> pdb=" O THR V 87 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 200 through 203 removed outlier: 3.520A pdb=" N PHE V 134 " --> pdb=" O VAL V 203 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILE V 294 " --> pdb=" O TYR V 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALA V 313 " --> pdb=" O ILE V 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE V 317 " --> pdb=" O ALA V 313 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'V' and resid 494 through 498 removed outlier: 3.566A pdb=" N VAL V 494 " --> pdb=" O VAL V 507 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain '2' and resid 56 through 60 removed outlier: 6.973A pdb=" N ILE 2 153 " --> pdb=" O MET 2 80 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N MET 2 80 " --> pdb=" O ILE 2 153 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N SER 2 155 " --> pdb=" O GLN 2 78 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU 2 76 " --> pdb=" O TYR 2 157 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '2' and resid 67 through 69 removed outlier: 6.573A pdb=" N GLN 2 90 " --> pdb=" O PHE 2 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG 2 120 " --> pdb=" O GLN 2 90 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '3' and resid 56 through 60 removed outlier: 3.502A pdb=" N SER 3 155 " --> pdb=" O TRP 3 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP 3 79 " --> pdb=" O SER 3 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYR 3 157 " --> pdb=" O ALA 3 77 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ALA 3 77 " --> pdb=" O TYR 3 157 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '3' and resid 90 through 91 removed outlier: 6.810A pdb=" N GLN 3 90 " --> pdb=" O PHE 3 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARG 3 120 " --> pdb=" O GLN 3 90 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain '4' and resid 3 through 4 removed outlier: 4.211A pdb=" N ARG 4 927 " --> pdb=" O VAL 4 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VAL 4 970 " --> pdb=" O ARG 4 927 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '4' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARG 4 905 " --> pdb=" O ASP 4 983 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ASP 4 983 " --> pdb=" O ARG 4 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU 4 907 " --> pdb=" O VAL 4 981 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N VAL 4 981 " --> pdb=" O GLU 4 907 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N THR 4 909 " --> pdb=" O TYR 4 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYR 4 979 " --> pdb=" O THR 4 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR 4 976 " --> pdb=" O SER 4 945 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR 4 956 " --> pdb=" O ALA 4 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY 4 944 " --> pdb=" O PRO 4 954 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain '4' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLN 4 931 " --> pdb=" O ASN 4 993 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '4' and resid 46 through 50 removed outlier: 6.129A pdb=" N GLY 4 46 " --> pdb=" O ASP 4 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP 4 882 " --> pdb=" O GLY 4 46 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE 4 878 " --> pdb=" O LEU 4 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY 4 877 " --> pdb=" O SER 4 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL 4 881 " --> pdb=" O THR 4 869 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THR 4 869 " --> pdb=" O VAL 4 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL 4 868 " --> pdb=" O LEU 4 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU 4 827 " --> pdb=" O VAL 4 868 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILE 4 870 " --> pdb=" O ILE 4 825 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE 4 825 " --> pdb=" O ILE 4 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLY 4 872 " --> pdb=" O GLN 4 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR 4 802 " --> pdb=" O ILE 4 819 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain '4' and resid 79 through 80 removed outlier: 3.763A pdb=" N LEU 4 90 " --> pdb=" O LEU 4 79 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain '4' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALA 4 103 " --> pdb=" O THR 4 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR 4 525 " --> pdb=" O ALA 4 103 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VAL 4 105 " --> pdb=" O GLN 4 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA 4 109 " --> pdb=" O CYS 4 519 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain '4' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYS 4 114 " --> pdb=" O LEU 4 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE 4 115 " --> pdb=" O GLY 4 513 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY 4 513 " --> pdb=" O ILE 4 115 " (cutoff:3.500A) No H-bonds generated for sheet with id= 79 Processing sheet with id= 80, first strand: chain '4' and resid 130 through 132 removed outlier: 3.836A pdb=" N ASN 4 204 " --> pdb=" O MET 4 131 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL 4 203 " --> pdb=" O LEU 4 186 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE 4 205 " --> pdb=" O GLY 4 184 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY 4 184 " --> pdb=" O ILE 4 205 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain '4' and resid 140 through 141 Processing sheet with id= 82, first strand: chain '4' and resid 218 through 222 removed outlier: 6.552A pdb=" N VAL 4 219 " --> pdb=" O VAL 4 285 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ILE 4 287 " --> pdb=" O VAL 4 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILE 4 221 " --> pdb=" O ILE 4 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA 4 273 " --> pdb=" O ALA 4 280 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain '4' and resid 225 through 230 Processing sheet with id= 84, first strand: chain '4' and resid 294 through 295 Processing sheet with id= 85, first strand: chain '4' and resid 299 through 301 removed outlier: 6.909A pdb=" N VAL 4 300 " --> pdb=" O VAL 4 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR 4 356 " --> pdb=" O THR 4 327 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain '4' and resid 334 through 335 Processing sheet with id= 87, first strand: chain '4' and resid 456 through 458 Processing sheet with id= 88, first strand: chain '4' and resid 541 through 542 Processing sheet with id= 89, first strand: chain '4' and resid 575 through 577 Processing sheet with id= 90, first strand: chain '4' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS 4 591 " --> pdb=" O ARG 4 608 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain '4' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS 4 591 " --> pdb=" O ARG 4 608 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N ARG 4 601 " --> pdb=" O TRP 4 625 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N TRP 4 625 " --> pdb=" O ARG 4 601 " (cutoff:3.500A) removed outlier: 8.640A pdb=" N PHE 4 603 " --> pdb=" O LEU 4 623 " (cutoff:3.500A) removed outlier: 9.016A pdb=" N LEU 4 623 " --> pdb=" O PHE 4 603 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N LEU 4 605 " --> pdb=" O LEU 4 621 " (cutoff:3.500A) removed outlier: 8.222A pdb=" N LEU 4 621 " --> pdb=" O LEU 4 605 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR 4 617 " --> pdb=" O GLU 4 609 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY 4 668 " --> pdb=" O TRP 4 625 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain '4' and resid 681 through 685 removed outlier: 3.656A pdb=" N ASP 4 681 " --> pdb=" O TYR 4 692 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR 4 697 " --> pdb=" O LEU 4 715 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain '4' and resid 727 through 729 removed outlier: 3.585A pdb=" N VAL 4 728 " --> pdb=" O PHE 4 735 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain '4' and resid 887 through 891 Processing sheet with id= 95, first strand: chain '5' and resid 89 through 90 Processing sheet with id= 96, first strand: chain '5' and resid 198 through 203 Processing sheet with id= 97, first strand: chain '5' and resid 208 through 210 removed outlier: 3.670A pdb=" N HIS 5 319 " --> pdb=" O ILE 5 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALA 5 313 " --> pdb=" O ILE 5 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILE 5 317 " --> pdb=" O ALA 5 313 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain '5' and resid 494 through 497 removed outlier: 3.895A pdb=" N VAL 5 494 " --> pdb=" O VAL 5 507 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain '6' and resid 86 through 89 removed outlier: 3.589A pdb=" N THR 6 87 " --> pdb=" O VAL 6 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL 6 521 " --> pdb=" O THR 6 87 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain '6' and resid 200 through 203 removed outlier: 3.521A pdb=" N PHE 6 134 " --> pdb=" O VAL 6 203 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain '6' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILE 6 294 " --> pdb=" O TYR 6 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALA 6 313 " --> pdb=" O ILE 6 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE 6 317 " --> pdb=" O ALA 6 313 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain '6' and resid 494 through 498 removed outlier: 3.566A pdb=" N VAL 6 494 " --> pdb=" O VAL 6 507 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'd' and resid 56 through 60 removed outlier: 6.973A pdb=" N ILE d 153 " --> pdb=" O MET d 80 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N MET d 80 " --> pdb=" O ILE d 153 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N SER d 155 " --> pdb=" O GLN d 78 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU d 76 " --> pdb=" O TYR d 157 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'd' and resid 67 through 69 removed outlier: 6.572A pdb=" N GLN d 90 " --> pdb=" O PHE d 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG d 120 " --> pdb=" O GLN d 90 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'e' and resid 56 through 60 removed outlier: 3.502A pdb=" N SER e 155 " --> pdb=" O TRP e 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP e 79 " --> pdb=" O SER e 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYR e 157 " --> pdb=" O ALA e 77 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ALA e 77 " --> pdb=" O TYR e 157 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'e' and resid 90 through 91 removed outlier: 6.811A pdb=" N GLN e 90 " --> pdb=" O PHE e 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARG e 120 " --> pdb=" O GLN e 90 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'f' and resid 3 through 4 removed outlier: 4.211A pdb=" N ARG f 927 " --> pdb=" O VAL f 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VAL f 970 " --> pdb=" O ARG f 927 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'f' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARG f 905 " --> pdb=" O ASP f 983 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ASP f 983 " --> pdb=" O ARG f 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU f 907 " --> pdb=" O VAL f 981 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N VAL f 981 " --> pdb=" O GLU f 907 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N THR f 909 " --> pdb=" O TYR f 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYR f 979 " --> pdb=" O THR f 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR f 976 " --> pdb=" O SER f 945 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR f 956 " --> pdb=" O ALA f 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY f 944 " --> pdb=" O PRO f 954 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'f' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLN f 931 " --> pdb=" O ASN f 993 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'f' and resid 46 through 50 removed outlier: 6.129A pdb=" N GLY f 46 " --> pdb=" O ASP f 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP f 882 " --> pdb=" O GLY f 46 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE f 878 " --> pdb=" O LEU f 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY f 877 " --> pdb=" O SER f 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL f 881 " --> pdb=" O THR f 869 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THR f 869 " --> pdb=" O VAL f 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL f 868 " --> pdb=" O LEU f 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU f 827 " --> pdb=" O VAL f 868 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILE f 870 " --> pdb=" O ILE f 825 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ILE f 825 " --> pdb=" O ILE f 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLY f 872 " --> pdb=" O GLN f 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR f 802 " --> pdb=" O ILE f 819 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'f' and resid 79 through 80 removed outlier: 3.762A pdb=" N LEU f 90 " --> pdb=" O LEU f 79 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'f' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALA f 103 " --> pdb=" O THR f 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR f 525 " --> pdb=" O ALA f 103 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL f 105 " --> pdb=" O GLN f 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA f 109 " --> pdb=" O CYS f 519 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'f' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYS f 114 " --> pdb=" O LEU f 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE f 115 " --> pdb=" O GLY f 513 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY f 513 " --> pdb=" O ILE f 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=113 Processing sheet with id=114, first strand: chain 'f' and resid 130 through 132 removed outlier: 3.835A pdb=" N ASN f 204 " --> pdb=" O MET f 131 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL f 203 " --> pdb=" O LEU f 186 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE f 205 " --> pdb=" O GLY f 184 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY f 184 " --> pdb=" O ILE f 205 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'f' and resid 140 through 141 Processing sheet with id=116, first strand: chain 'f' and resid 218 through 222 removed outlier: 6.552A pdb=" N VAL f 219 " --> pdb=" O VAL f 285 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE f 287 " --> pdb=" O VAL f 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILE f 221 " --> pdb=" O ILE f 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA f 273 " --> pdb=" O ALA f 280 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'f' and resid 225 through 230 Processing sheet with id=118, first strand: chain 'f' and resid 294 through 295 Processing sheet with id=119, first strand: chain 'f' and resid 299 through 301 removed outlier: 6.909A pdb=" N VAL f 300 " --> pdb=" O VAL f 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR f 356 " --> pdb=" O THR f 327 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'f' and resid 334 through 335 Processing sheet with id=121, first strand: chain 'f' and resid 456 through 458 Processing sheet with id=122, first strand: chain 'f' and resid 541 through 542 Processing sheet with id=123, first strand: chain 'f' and resid 575 through 577 Processing sheet with id=124, first strand: chain 'f' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS f 591 " --> pdb=" O ARG f 608 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'f' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS f 591 " --> pdb=" O ARG f 608 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N ARG f 601 " --> pdb=" O TRP f 625 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N TRP f 625 " --> pdb=" O ARG f 601 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N PHE f 603 " --> pdb=" O LEU f 623 " (cutoff:3.500A) removed outlier: 9.016A pdb=" N LEU f 623 " --> pdb=" O PHE f 603 " (cutoff:3.500A) removed outlier: 8.625A pdb=" N LEU f 605 " --> pdb=" O LEU f 621 " (cutoff:3.500A) removed outlier: 8.223A pdb=" N LEU f 621 " --> pdb=" O LEU f 605 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR f 617 " --> pdb=" O GLU f 609 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY f 668 " --> pdb=" O TRP f 625 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'f' and resid 681 through 685 removed outlier: 3.655A pdb=" N ASP f 681 " --> pdb=" O TYR f 692 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N THR f 697 " --> pdb=" O LEU f 715 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'f' and resid 727 through 729 removed outlier: 3.585A pdb=" N VAL f 728 " --> pdb=" O PHE f 735 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'f' and resid 887 through 891 Processing sheet with id=129, first strand: chain 'g' and resid 89 through 90 Processing sheet with id=130, first strand: chain 'g' and resid 198 through 203 Processing sheet with id=131, first strand: chain 'g' and resid 208 through 210 removed outlier: 3.500A pdb=" N ILE g 294 " --> pdb=" O TYR g 308 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N HIS g 319 " --> pdb=" O ILE g 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALA g 313 " --> pdb=" O ILE g 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILE g 317 " --> pdb=" O ALA g 313 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'g' and resid 494 through 497 removed outlier: 3.895A pdb=" N VAL g 494 " --> pdb=" O VAL g 507 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'h' and resid 86 through 89 removed outlier: 3.590A pdb=" N THR h 87 " --> pdb=" O VAL h 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL h 521 " --> pdb=" O THR h 87 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'h' and resid 200 through 203 removed outlier: 3.520A pdb=" N PHE h 134 " --> pdb=" O VAL h 203 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'h' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILE h 294 " --> pdb=" O TYR h 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALA h 313 " --> pdb=" O ILE h 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE h 317 " --> pdb=" O ALA h 313 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'h' and resid 494 through 498 removed outlier: 3.566A pdb=" N VAL h 494 " --> pdb=" O VAL h 507 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'o' and resid 56 through 60 removed outlier: 6.974A pdb=" N ILE o 153 " --> pdb=" O MET o 80 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N MET o 80 " --> pdb=" O ILE o 153 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N SER o 155 " --> pdb=" O GLN o 78 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU o 76 " --> pdb=" O TYR o 157 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'o' and resid 67 through 69 removed outlier: 6.573A pdb=" N GLN o 90 " --> pdb=" O PHE o 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG o 120 " --> pdb=" O GLN o 90 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'p' and resid 56 through 60 removed outlier: 3.502A pdb=" N SER p 155 " --> pdb=" O TRP p 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP p 79 " --> pdb=" O SER p 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYR p 157 " --> pdb=" O ALA p 77 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ALA p 77 " --> pdb=" O TYR p 157 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'p' and resid 90 through 91 removed outlier: 6.810A pdb=" N GLN p 90 " --> pdb=" O PHE p 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARG p 120 " --> pdb=" O GLN p 90 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'q' and resid 3 through 4 removed outlier: 4.212A pdb=" N ARG q 927 " --> pdb=" O VAL q 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VAL q 970 " --> pdb=" O ARG q 927 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'q' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARG q 905 " --> pdb=" O ASP q 983 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ASP q 983 " --> pdb=" O ARG q 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLU q 907 " --> pdb=" O VAL q 981 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N VAL q 981 " --> pdb=" O GLU q 907 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N THR q 909 " --> pdb=" O TYR q 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYR q 979 " --> pdb=" O THR q 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR q 976 " --> pdb=" O SER q 945 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR q 956 " --> pdb=" O ALA q 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY q 944 " --> pdb=" O PRO q 954 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'q' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLN q 931 " --> pdb=" O ASN q 993 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'q' and resid 46 through 50 removed outlier: 6.130A pdb=" N GLY q 46 " --> pdb=" O ASP q 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP q 882 " --> pdb=" O GLY q 46 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE q 878 " --> pdb=" O LEU q 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLY q 877 " --> pdb=" O SER q 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL q 881 " --> pdb=" O THR q 869 " (cutoff:3.500A) removed outlier: 8.358A pdb=" N THR q 869 " --> pdb=" O VAL q 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL q 868 " --> pdb=" O LEU q 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU q 827 " --> pdb=" O VAL q 868 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N ILE q 870 " --> pdb=" O ILE q 825 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE q 825 " --> pdb=" O ILE q 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLY q 872 " --> pdb=" O GLN q 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR q 802 " --> pdb=" O ILE q 819 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'q' and resid 79 through 80 removed outlier: 3.761A pdb=" N LEU q 90 " --> pdb=" O LEU q 79 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'q' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALA q 103 " --> pdb=" O THR q 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR q 525 " --> pdb=" O ALA q 103 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VAL q 105 " --> pdb=" O GLN q 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA q 109 " --> pdb=" O CYS q 519 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'q' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYS q 114 " --> pdb=" O LEU q 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE q 115 " --> pdb=" O GLY q 513 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY q 513 " --> pdb=" O ILE q 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=147 Processing sheet with id=148, first strand: chain 'q' and resid 130 through 132 removed outlier: 3.836A pdb=" N ASN q 204 " --> pdb=" O MET q 131 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL q 203 " --> pdb=" O LEU q 186 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE q 205 " --> pdb=" O GLY q 184 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLY q 184 " --> pdb=" O ILE q 205 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'q' and resid 140 through 141 Processing sheet with id=150, first strand: chain 'q' and resid 218 through 222 removed outlier: 6.552A pdb=" N VAL q 219 " --> pdb=" O VAL q 285 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ILE q 287 " --> pdb=" O VAL q 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILE q 221 " --> pdb=" O ILE q 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA q 273 " --> pdb=" O ALA q 280 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'q' and resid 225 through 230 Processing sheet with id=152, first strand: chain 'q' and resid 294 through 295 Processing sheet with id=153, first strand: chain 'q' and resid 299 through 301 removed outlier: 6.909A pdb=" N VAL q 300 " --> pdb=" O VAL q 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR q 356 " --> pdb=" O THR q 327 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'q' and resid 334 through 335 Processing sheet with id=155, first strand: chain 'q' and resid 456 through 458 Processing sheet with id=156, first strand: chain 'q' and resid 541 through 542 Processing sheet with id=157, first strand: chain 'q' and resid 575 through 577 Processing sheet with id=158, first strand: chain 'q' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS q 591 " --> pdb=" O ARG q 608 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'q' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYS q 591 " --> pdb=" O ARG q 608 " (cutoff:3.500A) removed outlier: 8.654A pdb=" N ARG q 601 " --> pdb=" O TRP q 625 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N TRP q 625 " --> pdb=" O ARG q 601 " (cutoff:3.500A) removed outlier: 8.641A pdb=" N PHE q 603 " --> pdb=" O LEU q 623 " (cutoff:3.500A) removed outlier: 9.015A pdb=" N LEU q 623 " --> pdb=" O PHE q 603 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N LEU q 605 " --> pdb=" O LEU q 621 " (cutoff:3.500A) removed outlier: 8.222A pdb=" N LEU q 621 " --> pdb=" O LEU q 605 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR q 617 " --> pdb=" O GLU q 609 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY q 668 " --> pdb=" O TRP q 625 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'q' and resid 681 through 685 removed outlier: 3.655A pdb=" N ASP q 681 " --> pdb=" O TYR q 692 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THR q 697 " --> pdb=" O LEU q 715 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'q' and resid 727 through 729 removed outlier: 3.584A pdb=" N VAL q 728 " --> pdb=" O PHE q 735 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'q' and resid 887 through 891 Processing sheet with id=163, first strand: chain 'r' and resid 89 through 90 Processing sheet with id=164, first strand: chain 'r' and resid 198 through 203 Processing sheet with id=165, first strand: chain 'r' and resid 208 through 210 removed outlier: 3.670A pdb=" N HIS r 319 " --> pdb=" O ILE r 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALA r 313 " --> pdb=" O ILE r 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILE r 317 " --> pdb=" O ALA r 313 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'r' and resid 494 through 497 removed outlier: 3.895A pdb=" N VAL r 494 " --> pdb=" O VAL r 507 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 's' and resid 86 through 89 removed outlier: 3.590A pdb=" N THR s 87 " --> pdb=" O VAL s 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL s 521 " --> pdb=" O THR s 87 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 's' and resid 200 through 203 removed outlier: 3.520A pdb=" N PHE s 134 " --> pdb=" O VAL s 203 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 's' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILE s 294 " --> pdb=" O TYR s 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALA s 313 " --> pdb=" O ILE s 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILE s 317 " --> pdb=" O ALA s 313 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 's' and resid 494 through 498 removed outlier: 3.566A pdb=" N VAL s 494 " --> pdb=" O VAL s 507 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'z' and resid 56 through 60 removed outlier: 6.973A pdb=" N ILE z 153 " --> pdb=" O MET z 80 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N MET z 80 " --> pdb=" O ILE z 153 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N SER z 155 " --> pdb=" O GLN z 78 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU z 76 " --> pdb=" O TYR z 157 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'z' and resid 67 through 69 removed outlier: 6.573A pdb=" N GLN z 90 " --> pdb=" O PHE z 118 " (cutoff:3.500A) removed outlier: 8.880A pdb=" N ARG z 120 " --> pdb=" O GLN z 90 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'AA' and resid 56 through 60 removed outlier: 3.502A pdb=" N SERAA 155 " --> pdb=" O TRPAA 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRPAA 79 " --> pdb=" O SERAA 155 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N TYRAA 157 " --> pdb=" O ALAAA 77 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ALAAA 77 " --> pdb=" O TYRAA 157 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'AA' and resid 90 through 91 removed outlier: 6.810A pdb=" N GLNAA 90 " --> pdb=" O PHEAA 118 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N ARGAA 120 " --> pdb=" O GLNAA 90 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'AB' and resid 3 through 4 removed outlier: 4.211A pdb=" N ARGAB 927 " --> pdb=" O VALAB 970 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N VALAB 970 " --> pdb=" O ARGAB 927 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'AB' and resid 31 through 32 removed outlier: 5.552A pdb=" N ARGAB 905 " --> pdb=" O ASPAB 983 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ASPAB 983 " --> pdb=" O ARGAB 905 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLUAB 907 " --> pdb=" O VALAB 981 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N VALAB 981 " --> pdb=" O GLUAB 907 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N THRAB 909 " --> pdb=" O TYRAB 979 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N TYRAB 979 " --> pdb=" O THRAB 909 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAB 976 " --> pdb=" O SERAB 945 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THRAB 956 " --> pdb=" O ALAAB 942 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLYAB 944 " --> pdb=" O PROAB 954 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'AB' and resid 34 through 37 removed outlier: 6.621A pdb=" N GLNAB 931 " --> pdb=" O ASNAB 993 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'AB' and resid 46 through 50 removed outlier: 6.129A pdb=" N GLYAB 46 " --> pdb=" O ASPAB 882 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASPAB 882 " --> pdb=" O GLYAB 46 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHEAB 878 " --> pdb=" O LEUAB 50 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLYAB 877 " --> pdb=" O SERAB 873 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VALAB 881 " --> pdb=" O THRAB 869 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THRAB 869 " --> pdb=" O VALAB 881 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VALAB 868 " --> pdb=" O LEUAB 827 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEUAB 827 " --> pdb=" O VALAB 868 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILEAB 870 " --> pdb=" O ILEAB 825 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILEAB 825 " --> pdb=" O ILEAB 870 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLYAB 872 " --> pdb=" O GLNAB 823 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THRAB 802 " --> pdb=" O ILEAB 819 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'AB' and resid 79 through 80 removed outlier: 3.762A pdb=" N LEUAB 90 " --> pdb=" O LEUAB 79 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'AB' and resid 102 through 111 removed outlier: 4.992A pdb=" N ALAAB 103 " --> pdb=" O THRAB 525 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THRAB 525 " --> pdb=" O ALAAB 103 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VALAB 105 " --> pdb=" O GLNAB 523 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALAAB 109 " --> pdb=" O CYSAB 519 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'AB' and resid 464 through 466 removed outlier: 7.353A pdb=" N LYSAB 114 " --> pdb=" O LEUAB 465 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILEAB 115 " --> pdb=" O GLYAB 513 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLYAB 513 " --> pdb=" O ILEAB 115 " (cutoff:3.500A) No H-bonds generated for sheet with id=181 Processing sheet with id=182, first strand: chain 'AB' and resid 130 through 132 removed outlier: 3.836A pdb=" N ASNAB 204 " --> pdb=" O METAB 131 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VALAB 203 " --> pdb=" O LEUAB 186 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILEAB 205 " --> pdb=" O GLYAB 184 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLYAB 184 " --> pdb=" O ILEAB 205 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'AB' and resid 140 through 141 Processing sheet with id=184, first strand: chain 'AB' and resid 218 through 222 removed outlier: 6.552A pdb=" N VALAB 219 " --> pdb=" O VALAB 285 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ILEAB 287 " --> pdb=" O VALAB 219 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ILEAB 221 " --> pdb=" O ILEAB 287 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALAAB 273 " --> pdb=" O ALAAB 280 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'AB' and resid 225 through 230 Processing sheet with id=186, first strand: chain 'AB' and resid 294 through 295 Processing sheet with id=187, first strand: chain 'AB' and resid 299 through 301 removed outlier: 6.909A pdb=" N VALAB 300 " --> pdb=" O VALAB 372 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THRAB 356 " --> pdb=" O THRAB 327 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'AB' and resid 334 through 335 Processing sheet with id=189, first strand: chain 'AB' and resid 456 through 458 Processing sheet with id=190, first strand: chain 'AB' and resid 541 through 542 Processing sheet with id=191, first strand: chain 'AB' and resid 575 through 577 Processing sheet with id=192, first strand: chain 'AB' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYSAB 591 " --> pdb=" O ARGAB 608 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'AB' and resid 590 through 591 removed outlier: 3.601A pdb=" N LYSAB 591 " --> pdb=" O ARGAB 608 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N ARGAB 601 " --> pdb=" O TRPAB 625 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N TRPAB 625 " --> pdb=" O ARGAB 601 " (cutoff:3.500A) removed outlier: 8.640A pdb=" N PHEAB 603 " --> pdb=" O LEUAB 623 " (cutoff:3.500A) removed outlier: 9.016A pdb=" N LEUAB 623 " --> pdb=" O PHEAB 603 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N LEUAB 605 " --> pdb=" O LEUAB 621 " (cutoff:3.500A) removed outlier: 8.222A pdb=" N LEUAB 621 " --> pdb=" O LEUAB 605 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THRAB 617 " --> pdb=" O GLUAB 609 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYAB 668 " --> pdb=" O TRPAB 625 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'AB' and resid 681 through 685 removed outlier: 3.656A pdb=" N ASPAB 681 " --> pdb=" O TYRAB 692 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N THRAB 697 " --> pdb=" O LEUAB 715 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'AB' and resid 727 through 729 removed outlier: 3.585A pdb=" N VALAB 728 " --> pdb=" O PHEAB 735 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'AB' and resid 887 through 891 Processing sheet with id=197, first strand: chain 'AC' and resid 89 through 90 Processing sheet with id=198, first strand: chain 'AC' and resid 198 through 203 Processing sheet with id=199, first strand: chain 'AC' and resid 208 through 210 removed outlier: 3.670A pdb=" N HISAC 319 " --> pdb=" O ILEAC 311 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N ALAAC 313 " --> pdb=" O ILEAC 317 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ILEAC 317 " --> pdb=" O ALAAC 313 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'AC' and resid 494 through 497 removed outlier: 3.895A pdb=" N VALAC 494 " --> pdb=" O VALAC 507 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'AD' and resid 86 through 89 removed outlier: 3.589A pdb=" N THRAD 87 " --> pdb=" O VALAD 521 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VALAD 521 " --> pdb=" O THRAD 87 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'AD' and resid 200 through 203 removed outlier: 3.521A pdb=" N PHEAD 134 " --> pdb=" O VALAD 203 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'AD' and resid 208 through 210 removed outlier: 3.559A pdb=" N ILEAD 294 " --> pdb=" O TYRAD 308 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ALAAD 313 " --> pdb=" O ILEAD 317 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ILEAD 317 " --> pdb=" O ALAAD 313 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'AD' and resid 494 through 498 removed outlier: 3.566A pdb=" N VALAD 494 " --> pdb=" O VALAD 507 " (cutoff:3.500A) 6070 hydrogen bonds defined for protein. 17328 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: 100.32 Time building geometry restraints manager: 51.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 54053 1.34 - 1.46: 31668 1.46 - 1.58: 70573 1.58 - 1.70: 0 1.70 - 1.82: 966 Bond restraints: 157260 Sorted by residual: bond pdb=" N SER S 151 " pdb=" CA SER S 151 " ideal model delta sigma weight residual 1.453 1.514 -0.061 1.27e-02 6.20e+03 2.31e+01 bond pdb=" N SER p 151 " pdb=" CA SER p 151 " ideal model delta sigma weight residual 1.453 1.514 -0.061 1.27e-02 6.20e+03 2.31e+01 bond pdb=" N SER e 151 " pdb=" CA SER e 151 " ideal model delta sigma weight residual 1.453 1.514 -0.061 1.27e-02 6.20e+03 2.31e+01 bond pdb=" N SER H 151 " pdb=" CA SER H 151 " ideal model delta sigma weight residual 1.453 1.514 -0.061 1.27e-02 6.20e+03 2.31e+01 bond pdb=" N SERAA 151 " pdb=" CA SERAA 151 " ideal model delta sigma weight residual 1.453 1.514 -0.061 1.27e-02 6.20e+03 2.30e+01 ... (remaining 157255 not shown) Histogram of bond angle deviations from ideal: 94.83 - 102.72: 778 102.72 - 110.61: 40210 110.61 - 118.51: 77124 118.51 - 126.40: 91426 126.40 - 134.29: 1962 Bond angle restraints: 211500 Sorted by residual: angle pdb=" N ASP 3 140 " pdb=" CA ASP 3 140 " pdb=" C ASP 3 140 " ideal model delta sigma weight residual 111.71 98.34 13.37 1.15e+00 7.56e-01 1.35e+02 angle pdb=" N ASPAA 140 " pdb=" CA ASPAA 140 " pdb=" C ASPAA 140 " ideal model delta sigma weight residual 111.71 98.34 13.37 1.15e+00 7.56e-01 1.35e+02 angle pdb=" N ASP p 140 " pdb=" CA ASP p 140 " pdb=" C ASP p 140 " ideal model delta sigma weight residual 111.71 98.36 13.35 1.15e+00 7.56e-01 1.35e+02 angle pdb=" N ASP S 140 " pdb=" CA ASP S 140 " pdb=" C ASP S 140 " ideal model delta sigma weight residual 111.71 98.36 13.35 1.15e+00 7.56e-01 1.35e+02 angle pdb=" N ASP H 140 " pdb=" CA ASP H 140 " pdb=" C ASP H 140 " ideal model delta sigma weight residual 111.71 98.38 13.33 1.15e+00 7.56e-01 1.34e+02 ... (remaining 211495 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 79862 17.98 - 35.96: 6770 35.96 - 53.95: 1184 53.95 - 71.93: 362 71.93 - 89.91: 184 Dihedral angle restraints: 88362 sinusoidal: 33786 harmonic: 54576 Sorted by residual: dihedral pdb=" CA TYR N 17 " pdb=" C TYR N 17 " pdb=" N PRO N 18 " pdb=" CA PRO N 18 " ideal model delta harmonic sigma weight residual -180.00 -142.55 -37.45 0 5.00e+00 4.00e-02 5.61e+01 dihedral pdb=" CA TYR k 17 " pdb=" C TYR k 17 " pdb=" N PRO k 18 " pdb=" CA PRO k 18 " ideal model delta harmonic sigma weight residual -180.00 -142.55 -37.45 0 5.00e+00 4.00e-02 5.61e+01 dihedral pdb=" CA TYR C 17 " pdb=" C TYR C 17 " pdb=" N PRO C 18 " pdb=" CA PRO C 18 " ideal model delta harmonic sigma weight residual -180.00 -142.58 -37.42 0 5.00e+00 4.00e-02 5.60e+01 ... (remaining 88359 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 19444 0.092 - 0.184: 1214 0.184 - 0.276: 72 0.276 - 0.368: 36 0.368 - 0.460: 6 Chirality restraints: 20772 Sorted by residual: chirality pdb=" CA PRO 3 147 " pdb=" N PRO 3 147 " pdb=" C PRO 3 147 " pdb=" CB PRO 3 147 " both_signs ideal model delta sigma weight residual False 2.72 2.26 0.46 2.00e-01 2.50e+01 5.28e+00 chirality pdb=" CA PROAA 147 " pdb=" N PROAA 147 " pdb=" C PROAA 147 " pdb=" CB PROAA 147 " both_signs ideal model delta sigma weight residual False 2.72 2.26 0.46 2.00e-01 2.50e+01 5.28e+00 chirality pdb=" CA PRO S 147 " pdb=" N PRO S 147 " pdb=" C PRO S 147 " pdb=" CB PRO S 147 " both_signs ideal model delta sigma weight residual False 2.72 2.26 0.46 2.00e-01 2.50e+01 5.28e+00 ... (remaining 20769 not shown) Planarity restraints: 29310 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN H 78 " -0.043 2.00e-02 2.50e+03 9.04e-02 8.17e+01 pdb=" CD GLN H 78 " 0.156 2.00e-02 2.50e+03 pdb=" OE1 GLN H 78 " -0.060 2.00e-02 2.50e+03 pdb=" NE2 GLN H 78 " -0.053 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN e 78 " -0.043 2.00e-02 2.50e+03 9.04e-02 8.17e+01 pdb=" CD GLN e 78 " 0.156 2.00e-02 2.50e+03 pdb=" OE1 GLN e 78 " -0.060 2.00e-02 2.50e+03 pdb=" NE2 GLN e 78 " -0.053 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLNAA 78 " -0.043 2.00e-02 2.50e+03 9.03e-02 8.16e+01 pdb=" CD GLNAA 78 " 0.156 2.00e-02 2.50e+03 pdb=" OE1 GLNAA 78 " -0.060 2.00e-02 2.50e+03 pdb=" NE2 GLNAA 78 " -0.053 2.00e-02 2.50e+03 ... (remaining 29307 not shown) Histogram of nonbonded interaction distances: 0.14 - 1.09: 1160 1.09 - 2.04: 5638 2.04 - 3.00: 98666 3.00 - 3.95: 425294 3.95 - 4.90: 731962 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1262720 Sorted by model distance: nonbonded pdb=" OD2 ASP h 448 " pdb=" CG ASN r 441 " model vdw 0.140 3.270 nonbonded pdb=" OD2 ASP J 448 " pdb=" CG ASN U 441 " model vdw 0.140 3.270 nonbonded pdb=" CG ASN K 441 " pdb=" OD2 ASPAD 448 " model vdw 0.141 3.270 nonbonded pdb=" OD2 ASP 6 448 " pdb=" CG ASN g 441 " model vdw 0.141 3.270 nonbonded pdb=" OD2 ASP s 448 " pdb=" CG ASNAC 441 " model vdw 0.141 3.270 ... (remaining 1262715 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '0' and resid 12 through 88) selection = (chain 'D' and resid 12 through 88) selection = (chain 'E' and resid 12 through 88) selection = (chain 'O' and resid 12 through 88) selection = (chain 'P' and resid 12 through 88) selection = (chain 'Z' and resid 12 through 88) selection = (chain 'a' and resid 12 through 88) selection = (chain 'b' and resid 12 through 88) selection = (chain 'l' and resid 12 through 88) selection = (chain 'm' and resid 12 through 88) selection = (chain 'w' and resid 12 through 88) selection = (chain 'x' and resid 12 through 88) } ncs_group { reference = chain '1' selection = chain 'F' selection = chain 'Q' selection = chain 'c' selection = chain 'n' selection = chain 'y' } ncs_group { reference = chain '2' selection = chain '3' selection = chain 'AA' selection = chain 'H' selection = chain 'I' selection = chain 'R' selection = chain 'S' selection = chain 'd' selection = chain 'e' selection = chain 'o' selection = chain 'p' selection = chain 'z' } ncs_group { reference = chain '4' selection = chain 'AB' selection = chain 'G' selection = chain 'T' selection = chain 'f' selection = chain 'q' } ncs_group { reference = chain '5' selection = chain '6' selection = chain 'AC' selection = chain 'AD' selection = chain 'J' selection = chain 'K' selection = chain 'U' selection = chain 'V' selection = chain 'g' selection = chain 'h' selection = chain 'r' selection = chain 's' } ncs_group { reference = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 't' selection = chain 'u' selection = chain 'v' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.830 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: 0.150 Extract box with map and model: 29.860 Check model and map are aligned: 1.550 Set scattering table: 0.940 Process input model: 352.570 Find NCS groups from input model: 8.830 Set up NCS constraints: 1.870 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: 0.030 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 408.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6312 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 : 0.006 0.094 157260 Z= 0.390 Angle : 0.825 30.171 211500 Z= 0.500 Chirality : 0.049 0.460 20772 Planarity : 0.005 0.212 29310 Dihedral : 14.458 89.910 56106 Min Nonbonded Distance : 0.140 Molprobity Statistics. All-atom Clashscore : 45.30 Ramachandran Plot: Outliers : 0.95 % Allowed : 8.42 % Favored : 90.63 % Rotamer: Outliers : 0.97 % Allowed : 1.45 % Favored : 97.57 % Cbeta Deviations : 0.15 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.60 % Twisted General : 0.03 % 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: -2.35 (0.06), residues: 21372 helix: -0.02 (0.07), residues: 5976 sheet: -1.84 (0.09), residues: 3018 loop : -2.38 (0.05), residues: 12378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP q 857 HIS 0.013 0.001 HIS 4 974 PHE 0.018 0.001 PHE J 79 TYR 0.024 0.001 TYR 5 372 ARG 0.008 0.001 ARG h 400 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1518 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1374 time to evaluate : 13.123 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 ILE cc_start: 0.7532 (mp) cc_final: 0.6702 (tt) REVERT: A 76 MET cc_start: 0.5077 (pmm) cc_final: 0.4765 (pmm) REVERT: B 76 MET cc_start: 0.5990 (mmt) cc_final: 0.4709 (tpt) REVERT: I 230 ASN cc_start: 0.4168 (OUTLIER) cc_final: 0.3489 (p0) REVERT: H 201 TRP cc_start: 0.8525 (m100) cc_final: 0.8071 (m100) REVERT: G 54 ASP cc_start: 0.7920 (p0) cc_final: 0.7717 (p0) REVERT: K 43 TYR cc_start: 0.7598 (m-80) cc_final: 0.7324 (m-10) REVERT: K 477 MET cc_start: 0.9330 (mpp) cc_final: 0.8996 (mpp) REVERT: K 481 MET cc_start: 0.9014 (mpp) cc_final: 0.8737 (mpp) REVERT: J 440 ILE cc_start: 0.4039 (pt) cc_final: 0.3554 (mp) REVERT: J 506 GLN cc_start: 0.7406 (mm-40) cc_final: 0.5862 (tp-100) REVERT: J 599 MET cc_start: 0.7833 (mmp) cc_final: 0.7301 (mmm) REVERT: L 10 ILE cc_start: 0.7482 (mp) cc_final: 0.6708 (tt) REVERT: L 76 MET cc_start: 0.4945 (pmm) cc_final: 0.4735 (pmm) REVERT: M 76 MET cc_start: 0.5360 (mmt) cc_final: 0.4484 (tpp) REVERT: Q 40 TYR cc_start: 0.8871 (t80) cc_final: 0.8634 (t80) REVERT: R 230 ASN cc_start: 0.4087 (OUTLIER) cc_final: 0.3300 (p0) REVERT: S 201 TRP cc_start: 0.8588 (m100) cc_final: 0.7943 (m100) REVERT: S 211 GLU cc_start: 0.7300 (mt-10) cc_final: 0.6635 (mm-30) REVERT: T 711 MET cc_start: 0.8091 (tmm) cc_final: 0.7782 (tmm) REVERT: U 191 TYR cc_start: 0.6902 (t80) cc_final: 0.6677 (t80) REVERT: U 477 MET cc_start: 0.9419 (mpp) cc_final: 0.9013 (mpp) REVERT: U 481 MET cc_start: 0.9148 (mpp) cc_final: 0.8788 (mpp) REVERT: U 592 MET cc_start: 0.8794 (mmt) cc_final: 0.8018 (mpp) REVERT: V 440 ILE cc_start: 0.4139 (pt) cc_final: 0.3630 (mp) REVERT: V 506 GLN cc_start: 0.6851 (mm-40) cc_final: 0.5437 (tp-100) REVERT: V 599 MET cc_start: 0.7901 (mmp) cc_final: 0.7528 (mmm) REVERT: W 10 ILE cc_start: 0.7779 (mp) cc_final: 0.7042 (tt) REVERT: X 76 MET cc_start: 0.5996 (mmt) cc_final: 0.4797 (tpt) REVERT: 2 230 ASN cc_start: 0.4464 (OUTLIER) cc_final: 0.4104 (p0) REVERT: 3 82 ARG cc_start: 0.8532 (mtp180) cc_final: 0.8238 (tpt170) REVERT: 3 181 LEU cc_start: 0.9384 (tt) cc_final: 0.9100 (tt) REVERT: 3 201 TRP cc_start: 0.8519 (m100) cc_final: 0.7868 (m100) REVERT: 4 765 GLU cc_start: 0.4063 (tp30) cc_final: 0.3798 (tp30) REVERT: 5 43 TYR cc_start: 0.7119 (m-80) cc_final: 0.6914 (m-10) REVERT: 5 477 MET cc_start: 0.9209 (mpp) cc_final: 0.8724 (mpp) REVERT: 5 481 MET cc_start: 0.9035 (mpp) cc_final: 0.8687 (mpp) REVERT: 6 440 ILE cc_start: 0.4411 (pt) cc_final: 0.3990 (mt) REVERT: 6 504 MET cc_start: 0.3638 (tpt) cc_final: 0.3367 (mmm) REVERT: 6 506 GLN cc_start: 0.7111 (mm-40) cc_final: 0.5715 (tp-100) REVERT: 6 599 MET cc_start: 0.7972 (mmp) cc_final: 0.7605 (mmm) REVERT: 7 10 ILE cc_start: 0.7533 (mp) cc_final: 0.6703 (tt) REVERT: 7 76 MET cc_start: 0.5077 (pmm) cc_final: 0.4763 (pmm) REVERT: 8 76 MET cc_start: 0.5991 (mmt) cc_final: 0.4709 (tpt) REVERT: d 230 ASN cc_start: 0.4167 (OUTLIER) cc_final: 0.3487 (p0) REVERT: e 201 TRP cc_start: 0.8525 (m100) cc_final: 0.8070 (m100) REVERT: f 54 ASP cc_start: 0.7920 (p0) cc_final: 0.7718 (p0) REVERT: g 43 TYR cc_start: 0.7600 (m-80) cc_final: 0.7324 (m-10) REVERT: g 477 MET cc_start: 0.9330 (mpp) cc_final: 0.8995 (mpp) REVERT: g 481 MET cc_start: 0.9016 (mpp) cc_final: 0.8737 (mpp) REVERT: h 440 ILE cc_start: 0.4036 (pt) cc_final: 0.3551 (mp) REVERT: h 506 GLN cc_start: 0.7408 (mm-40) cc_final: 0.5863 (tp-100) REVERT: h 599 MET cc_start: 0.7833 (mmp) cc_final: 0.7302 (mmm) REVERT: i 10 ILE cc_start: 0.7480 (mp) cc_final: 0.6706 (tt) REVERT: i 76 MET cc_start: 0.4944 (pmm) cc_final: 0.4735 (pmm) REVERT: j 76 MET cc_start: 0.5358 (mmt) cc_final: 0.4481 (tpp) REVERT: n 40 TYR cc_start: 0.8871 (t80) cc_final: 0.8634 (t80) REVERT: o 230 ASN cc_start: 0.4083 (OUTLIER) cc_final: 0.3296 (p0) REVERT: p 201 TRP cc_start: 0.8588 (m100) cc_final: 0.7942 (m100) REVERT: p 211 GLU cc_start: 0.7299 (mt-10) cc_final: 0.6635 (mm-30) REVERT: q 711 MET cc_start: 0.8089 (tmm) cc_final: 0.7781 (tmm) REVERT: r 191 TYR cc_start: 0.6903 (t80) cc_final: 0.6678 (t80) REVERT: r 477 MET cc_start: 0.9419 (mpp) cc_final: 0.9012 (mpp) REVERT: r 481 MET cc_start: 0.9146 (mpp) cc_final: 0.8787 (mpp) REVERT: r 592 MET cc_start: 0.8793 (mmt) cc_final: 0.8017 (mpp) REVERT: s 440 ILE cc_start: 0.4138 (pt) cc_final: 0.3631 (mp) REVERT: s 506 GLN cc_start: 0.6848 (mm-40) cc_final: 0.5437 (tp-100) REVERT: s 599 MET cc_start: 0.7902 (mmp) cc_final: 0.7528 (mmm) REVERT: t 10 ILE cc_start: 0.7780 (mp) cc_final: 0.7044 (tt) REVERT: u 76 MET cc_start: 0.5995 (mmt) cc_final: 0.4798 (tpt) REVERT: z 230 ASN cc_start: 0.4466 (OUTLIER) cc_final: 0.4107 (p0) REVERT: AA 82 ARG cc_start: 0.8532 (mtp180) cc_final: 0.8237 (tpt170) REVERT: AA 181 LEU cc_start: 0.9385 (tt) cc_final: 0.9101 (tt) REVERT: AA 201 TRP cc_start: 0.8520 (m100) cc_final: 0.7868 (m100) REVERT: AC 43 TYR cc_start: 0.7119 (m-80) cc_final: 0.6914 (m-10) REVERT: AC 477 MET cc_start: 0.9210 (mpp) cc_final: 0.8724 (mpp) REVERT: AC 481 MET cc_start: 0.9033 (mpp) cc_final: 0.8690 (mpp) REVERT: AD 440 ILE cc_start: 0.4408 (pt) cc_final: 0.3987 (mt) REVERT: AD 504 MET cc_start: 0.3639 (tpt) cc_final: 0.3366 (mmm) REVERT: AD 506 GLN cc_start: 0.7110 (mm-40) cc_final: 0.5715 (tp-100) REVERT: AD 599 MET cc_start: 0.7973 (mmp) cc_final: 0.7604 (mmm) outliers start: 144 outliers final: 58 residues processed: 1480 average time/residue: 1.3528 time to fit residues: 3611.4282 Evaluate side-chains 1029 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 965 time to evaluate : 13.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1803 optimal weight: 30.0000 chunk 1618 optimal weight: 3.9990 chunk 898 optimal weight: 0.8980 chunk 553 optimal weight: 10.0000 chunk 1092 optimal weight: 20.0000 chunk 864 optimal weight: 6.9990 chunk 1674 optimal weight: 4.9990 chunk 647 optimal weight: 9.9990 chunk 1018 optimal weight: 8.9990 chunk 1246 optimal weight: 50.0000 chunk 1939 optimal weight: 30.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 215 GLN ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 GLN ** H 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN H 102 GLN H 215 GLN ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 18 GLN G 39 GLN ** G 780 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 863 ASN ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 73 GLN ** K 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 309 GLN ** K 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 575 HIS K 630 GLN ** J 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 114 ASN ** J 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 215 GLN ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 49 ASN S 102 GLN ** S 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 18 GLN T 39 GLN ** T 780 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 863 ASN ** T 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 GLN ** U 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 309 GLN ** U 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 463 ASN U 630 GLN U 649 ASN ** V 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 114 ASN V 316 HIS ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 215 GLN ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 3 102 GLN ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 18 GLN 4 39 GLN ** 4 780 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 863 ASN ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 73 GLN ** 5 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 309 GLN ** 5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 575 HIS 5 630 GLN 5 649 ASN ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 215 GLN ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 7 GLN ** e 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 49 ASN e 102 GLN e 215 GLN ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 18 GLN f 39 GLN f 863 ASN ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 73 GLN ** g 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 309 GLN ** g 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 575 HIS g 630 GLN ** h 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 215 GLN ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 49 ASN p 102 GLN ** p 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 18 GLN q 39 GLN ** q 780 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 863 ASN ** q 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 GLN ** r 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 309 GLN ** r 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 463 ASN r 630 GLN r 649 ASN ** s 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 114 ASN s 316 HIS ** s 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 215 GLN ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 49 ASN AA 102 GLN ** AA 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 18 GLN AB 39 GLN ** AB 780 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 863 ASN ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 955 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 73 GLN ** AC 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 309 GLN ** AC 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 575 HIS AC 630 GLN AC 649 ASN ** AD 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6683 moved from start: 0.3061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.677 157260 Z= 1.004 Angle : 1.168 48.168 211500 Z= 0.620 Chirality : 0.056 0.611 20772 Planarity : 0.010 0.228 29310 Dihedral : 6.441 54.312 23100 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 36.25 Ramachandran Plot: Outliers : 1.09 % Allowed : 9.90 % Favored : 89.01 % Rotamer: Outliers : 1.64 % Allowed : 7.79 % Favored : 90.58 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 1.20 % Twisted General : 0.39 % 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: -2.74 (0.05), residues: 21372 helix: -0.35 (0.06), residues: 6222 sheet: -1.91 (0.09), residues: 2904 loop : -2.71 (0.05), residues: 12246 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.004 TRP G 920 HIS 0.014 0.003 HIS s 410 PHE 0.048 0.003 PHE b 18 TYR 0.045 0.003 TYR J 409 ARG 0.037 0.002 ARG G 929 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1538 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1296 time to evaluate : 12.969 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.4244 (pmm) cc_final: 0.3898 (pmm) REVERT: C 59 MET cc_start: 0.1560 (mmt) cc_final: 0.0808 (tpt) REVERT: I 72 PRO cc_start: 0.6735 (Cg_exo) cc_final: 0.6478 (Cg_endo) REVERT: I 81 MET cc_start: 0.7955 (ptm) cc_final: 0.7632 (ptt) REVERT: I 160 PRO cc_start: 0.6095 (OUTLIER) cc_final: 0.5274 (Cg_exo) REVERT: H 64 LYS cc_start: 0.8112 (mmtp) cc_final: 0.7519 (mmtp) REVERT: H 201 TRP cc_start: 0.8735 (m100) cc_final: 0.8412 (m100) REVERT: G 54 ASP cc_start: 0.7937 (p0) cc_final: 0.7682 (p0) REVERT: G 904 MET cc_start: 0.8129 (tmm) cc_final: 0.7437 (tmm) REVERT: K 125 GLN cc_start: 0.8339 (pt0) cc_final: 0.8131 (pt0) REVERT: K 477 MET cc_start: 0.9282 (mpp) cc_final: 0.8970 (mpp) REVERT: K 481 MET cc_start: 0.8863 (mpp) cc_final: 0.8538 (mpp) REVERT: K 592 MET cc_start: 0.8687 (mmt) cc_final: 0.8231 (mpp) REVERT: J 430 ARG cc_start: 0.6699 (mmt180) cc_final: 0.5054 (mtt180) REVERT: J 478 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8509 (m) REVERT: J 504 MET cc_start: 0.3795 (tpt) cc_final: 0.2492 (mmm) REVERT: J 506 GLN cc_start: 0.7537 (mm-40) cc_final: 0.5732 (tp40) REVERT: J 567 GLU cc_start: 0.8718 (OUTLIER) cc_final: 0.8402 (pm20) REVERT: L 76 MET cc_start: 0.4611 (pmm) cc_final: 0.4299 (pmm) REVERT: Q 40 TYR cc_start: 0.8959 (t80) cc_final: 0.8725 (t80) REVERT: R 160 PRO cc_start: 0.6170 (OUTLIER) cc_final: 0.5490 (Cg_endo) REVERT: S 81 MET cc_start: 0.8428 (ptm) cc_final: 0.7825 (ttp) REVERT: S 201 TRP cc_start: 0.8693 (m100) cc_final: 0.7975 (m100) REVERT: T 54 ASP cc_start: 0.8533 (p0) cc_final: 0.8308 (p0) REVERT: T 761 MET cc_start: 0.7759 (ppp) cc_final: 0.7147 (ppp) REVERT: T 973 ASN cc_start: 0.4091 (OUTLIER) cc_final: 0.3849 (p0) REVERT: U 43 TYR cc_start: 0.7048 (m-10) cc_final: 0.6461 (m-10) REVERT: U 191 TYR cc_start: 0.6939 (t80) cc_final: 0.6677 (t80) REVERT: U 477 MET cc_start: 0.9379 (mpp) cc_final: 0.8910 (mpp) REVERT: U 481 MET cc_start: 0.8975 (mpp) cc_final: 0.8741 (mpp) REVERT: U 592 MET cc_start: 0.8563 (mmt) cc_final: 0.8140 (mpp) REVERT: V 33 VAL cc_start: 0.8119 (t) cc_final: 0.7916 (t) REVERT: V 506 GLN cc_start: 0.7123 (mm-40) cc_final: 0.5697 (tp-100) REVERT: V 567 GLU cc_start: 0.8751 (OUTLIER) cc_final: 0.8520 (pm20) REVERT: V 569 MET cc_start: 0.7185 (mpp) cc_final: 0.6927 (mpp) REVERT: V 599 MET cc_start: 0.8400 (mmp) cc_final: 0.7847 (mmm) REVERT: X 76 MET cc_start: 0.6486 (mmt) cc_final: 0.6265 (mmt) REVERT: Y 59 MET cc_start: 0.1778 (mmp) cc_final: 0.0733 (tmm) REVERT: 2 160 PRO cc_start: 0.6111 (OUTLIER) cc_final: 0.5476 (Cg_exo) REVERT: 3 81 MET cc_start: 0.8551 (ptm) cc_final: 0.8135 (ttp) REVERT: 3 124 ARG cc_start: 0.6692 (mtt90) cc_final: 0.6359 (mtt-85) REVERT: 3 185 LEU cc_start: 0.8989 (mt) cc_final: 0.8756 (mt) REVERT: 3 201 TRP cc_start: 0.8604 (m100) cc_final: 0.8096 (m100) REVERT: 4 54 ASP cc_start: 0.7799 (p0) cc_final: 0.7594 (p0) REVERT: 5 48 LEU cc_start: 0.8867 (tp) cc_final: 0.8378 (tp) REVERT: 5 477 MET cc_start: 0.9037 (mpp) cc_final: 0.8395 (mpp) REVERT: 5 481 MET cc_start: 0.8970 (mpp) cc_final: 0.8609 (mpp) REVERT: 6 352 ILE cc_start: 0.9122 (pt) cc_final: 0.8780 (pt) REVERT: 6 430 ARG cc_start: 0.6684 (mmt180) cc_final: 0.4802 (mtm-85) REVERT: 6 504 MET cc_start: 0.3314 (tpt) cc_final: 0.2916 (mmm) REVERT: 7 76 MET cc_start: 0.4244 (pmm) cc_final: 0.3895 (pmm) REVERT: 9 59 MET cc_start: 0.1558 (mmt) cc_final: 0.0807 (tpt) REVERT: d 72 PRO cc_start: 0.6738 (Cg_exo) cc_final: 0.6481 (Cg_endo) REVERT: d 81 MET cc_start: 0.7955 (ptm) cc_final: 0.7633 (ptt) REVERT: d 160 PRO cc_start: 0.6091 (OUTLIER) cc_final: 0.5270 (Cg_exo) REVERT: e 64 LYS cc_start: 0.8114 (mmtp) cc_final: 0.7518 (mmtp) REVERT: e 201 TRP cc_start: 0.8734 (m100) cc_final: 0.8412 (m100) REVERT: f 54 ASP cc_start: 0.7934 (p0) cc_final: 0.7679 (p0) REVERT: f 904 MET cc_start: 0.8129 (tmm) cc_final: 0.7438 (tmm) REVERT: g 125 GLN cc_start: 0.8341 (pt0) cc_final: 0.8137 (pt0) REVERT: g 477 MET cc_start: 0.9282 (mpp) cc_final: 0.8970 (mpp) REVERT: g 481 MET cc_start: 0.8863 (mpp) cc_final: 0.8537 (mpp) REVERT: g 592 MET cc_start: 0.8685 (mmt) cc_final: 0.8230 (mpp) REVERT: h 430 ARG cc_start: 0.6703 (mmt180) cc_final: 0.5056 (mtt180) REVERT: h 478 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8508 (m) REVERT: h 504 MET cc_start: 0.3793 (tpt) cc_final: 0.2491 (mmm) REVERT: h 506 GLN cc_start: 0.7537 (mm-40) cc_final: 0.5732 (tp40) REVERT: h 567 GLU cc_start: 0.8719 (OUTLIER) cc_final: 0.8403 (pm20) REVERT: i 76 MET cc_start: 0.4611 (pmm) cc_final: 0.4301 (pmm) REVERT: n 40 TYR cc_start: 0.8958 (t80) cc_final: 0.8724 (t80) REVERT: o 160 PRO cc_start: 0.6174 (OUTLIER) cc_final: 0.5493 (Cg_endo) REVERT: p 81 MET cc_start: 0.8426 (ptm) cc_final: 0.7823 (ttp) REVERT: p 201 TRP cc_start: 0.8692 (m100) cc_final: 0.7973 (m100) REVERT: q 54 ASP cc_start: 0.8533 (p0) cc_final: 0.8307 (p0) REVERT: q 761 MET cc_start: 0.7760 (ppp) cc_final: 0.7148 (ppp) REVERT: q 973 ASN cc_start: 0.4095 (OUTLIER) cc_final: 0.3851 (p0) REVERT: r 43 TYR cc_start: 0.7048 (m-10) cc_final: 0.6460 (m-10) REVERT: r 191 TYR cc_start: 0.6940 (t80) cc_final: 0.6678 (t80) REVERT: r 477 MET cc_start: 0.9379 (mpp) cc_final: 0.8911 (mpp) REVERT: r 481 MET cc_start: 0.8973 (mpp) cc_final: 0.8742 (mpp) REVERT: r 592 MET cc_start: 0.8562 (mmt) cc_final: 0.8139 (mpp) REVERT: s 33 VAL cc_start: 0.8120 (t) cc_final: 0.7914 (t) REVERT: s 506 GLN cc_start: 0.7123 (mm-40) cc_final: 0.5698 (tp-100) REVERT: s 567 GLU cc_start: 0.8750 (OUTLIER) cc_final: 0.8518 (pm20) REVERT: s 569 MET cc_start: 0.7185 (mpp) cc_final: 0.6927 (mpp) REVERT: s 599 MET cc_start: 0.8399 (mmp) cc_final: 0.7845 (mmm) REVERT: u 76 MET cc_start: 0.6484 (mmt) cc_final: 0.6265 (mmt) REVERT: v 59 MET cc_start: 0.1777 (mmp) cc_final: 0.0732 (tmm) REVERT: z 160 PRO cc_start: 0.6115 (OUTLIER) cc_final: 0.5477 (Cg_exo) REVERT: AA 81 MET cc_start: 0.8553 (ptm) cc_final: 0.8135 (ttp) REVERT: AA 124 ARG cc_start: 0.6692 (mtt90) cc_final: 0.6357 (mtt-85) REVERT: AA 185 LEU cc_start: 0.8988 (mt) cc_final: 0.8755 (mt) REVERT: AA 201 TRP cc_start: 0.8605 (m100) cc_final: 0.8096 (m100) REVERT: AA 230 ASN cc_start: 0.7646 (p0) cc_final: 0.7426 (p0) REVERT: AB 54 ASP cc_start: 0.7800 (p0) cc_final: 0.7593 (p0) REVERT: AC 48 LEU cc_start: 0.8867 (tp) cc_final: 0.8378 (tp) REVERT: AC 477 MET cc_start: 0.9036 (mpp) cc_final: 0.8395 (mpp) REVERT: AC 481 MET cc_start: 0.8973 (mpp) cc_final: 0.8612 (mpp) REVERT: AD 352 ILE cc_start: 0.9124 (pt) cc_final: 0.8787 (pt) REVERT: AD 430 ARG cc_start: 0.6687 (mmt180) cc_final: 0.4788 (mtm-85) REVERT: AD 504 MET cc_start: 0.3316 (tpt) cc_final: 0.2915 (mmm) outliers start: 242 outliers final: 73 residues processed: 1478 average time/residue: 1.2666 time to fit residues: 3292.7597 Evaluate side-chains 1013 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 926 time to evaluate : 12.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1078 optimal weight: 50.0000 chunk 602 optimal weight: 1.9990 chunk 1614 optimal weight: 4.9990 chunk 1320 optimal weight: 0.9990 chunk 535 optimal weight: 30.0000 chunk 1943 optimal weight: 50.0000 chunk 2099 optimal weight: 1.9990 chunk 1730 optimal weight: 0.0970 chunk 1927 optimal weight: 9.9990 chunk 662 optimal weight: 6.9990 chunk 1558 optimal weight: 0.3980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 39 GLN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN ** I 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 993 ASN ** K 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 26 GLN ** J 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 343 GLN J 371 ASN ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 ASN ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 78 GLN ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 215 GLN ** T 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 746 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 918 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 993 ASN ** U 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 125 GLN ** U 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 463 ASN ** U 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 630 GLN U 649 ASN V 26 GLN ** V 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 343 GLN V 371 ASN ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 39 GLN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 7 GLN ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 78 GLN ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 575 HIS ** 5 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 630 GLN 5 649 ASN 6 26 GLN ** 6 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 114 ASN ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 463 ASN ** 6 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 GLN ** d 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 219 GLN ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 993 ASN ** g 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 26 GLN ** h 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 114 ASN ** h 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 343 GLN h 371 ASN ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 463 ASN ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 78 GLN ** o 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 219 GLN ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 34 GLN p 215 GLN ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 918 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 993 ASN ** r 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 125 GLN ** r 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 463 ASN ** r 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 649 ASN s 26 GLN ** s 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 343 GLN s 371 ASN ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 7 GLN ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 219 GLN ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AB 993 ASN ** AC 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 125 GLN ** AC 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 575 HIS ** AC 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 630 GLN AC 649 ASN AD 26 GLN ** AD 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 114 ASN ** AD 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 463 ASN ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6627 moved from start: 0.3614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.742 157260 Z= 0.884 Angle : 0.834 23.825 211500 Z= 0.441 Chirality : 0.050 0.535 20772 Planarity : 0.007 0.165 29310 Dihedral : 5.950 56.744 23100 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 26.21 Ramachandran Plot: Outliers : 0.87 % Allowed : 9.41 % Favored : 89.72 % Rotamer: Outliers : 0.31 % Allowed : 5.22 % Favored : 94.46 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.70 % Twisted General : 0.24 % 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: -2.50 (0.05), residues: 21372 helix: -0.05 (0.06), residues: 6138 sheet: -1.83 (0.09), residues: 3012 loop : -2.59 (0.05), residues: 12222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRPAB 920 HIS 0.014 0.002 HIS G 974 PHE 0.027 0.002 PHE G 811 TYR 0.048 0.003 TYR s 372 ARG 0.011 0.001 ARG o 26 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1345 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 1299 time to evaluate : 13.162 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.4847 (pmm) cc_final: 0.4459 (pmm) REVERT: F 29 LYS cc_start: 0.7336 (ptmt) cc_final: 0.7061 (ptmm) REVERT: I 73 ASP cc_start: 0.7797 (m-30) cc_final: 0.7570 (m-30) REVERT: I 160 PRO cc_start: 0.5443 (OUTLIER) cc_final: 0.4243 (Cg_exo) REVERT: H 64 LYS cc_start: 0.8167 (mmtp) cc_final: 0.7828 (mmtt) REVERT: H 81 MET cc_start: 0.8711 (ptm) cc_final: 0.8381 (ptm) REVERT: H 201 TRP cc_start: 0.8530 (m100) cc_final: 0.8236 (m100) REVERT: G 54 ASP cc_start: 0.7935 (p0) cc_final: 0.7667 (p0) REVERT: G 904 MET cc_start: 0.7896 (tmm) cc_final: 0.7313 (tmm) REVERT: K 39 GLU cc_start: 0.7750 (mp0) cc_final: 0.7504 (mm-30) REVERT: K 43 TYR cc_start: 0.7448 (m-10) cc_final: 0.6720 (m-10) REVERT: K 48 LEU cc_start: 0.8801 (tp) cc_final: 0.8318 (tp) REVERT: K 66 GLU cc_start: 0.8023 (mt-10) cc_final: 0.7804 (mt-10) REVERT: K 477 MET cc_start: 0.9339 (mpp) cc_final: 0.8866 (mpp) REVERT: K 592 MET cc_start: 0.8506 (mmt) cc_final: 0.8094 (mpp) REVERT: J 504 MET cc_start: 0.3675 (tpt) cc_final: 0.3086 (mmm) REVERT: J 506 GLN cc_start: 0.6430 (mm-40) cc_final: 0.5780 (tp-100) REVERT: J 569 MET cc_start: 0.7084 (mpp) cc_final: 0.6574 (mpp) REVERT: Q 29 LYS cc_start: 0.7296 (ptmt) cc_final: 0.7066 (ptmm) REVERT: Q 40 TYR cc_start: 0.8987 (t80) cc_final: 0.8769 (t80) REVERT: R 160 PRO cc_start: 0.5034 (OUTLIER) cc_final: 0.4331 (Cg_exo) REVERT: S 81 MET cc_start: 0.8538 (ptm) cc_final: 0.7922 (ttp) REVERT: S 201 TRP cc_start: 0.8617 (m100) cc_final: 0.7847 (m100) REVERT: U 477 MET cc_start: 0.9245 (mpp) cc_final: 0.8590 (mpp) REVERT: U 592 MET cc_start: 0.8479 (mmt) cc_final: 0.8091 (mpp) REVERT: V 33 VAL cc_start: 0.8006 (t) cc_final: 0.7778 (t) REVERT: V 467 MET cc_start: 0.8292 (tpp) cc_final: 0.7795 (tpp) REVERT: V 506 GLN cc_start: 0.7034 (mm-40) cc_final: 0.5696 (tp-100) REVERT: Y 59 MET cc_start: 0.1486 (mmp) cc_final: 0.0509 (tmm) REVERT: 2 160 PRO cc_start: 0.4965 (OUTLIER) cc_final: 0.3609 (Cg_exo) REVERT: 3 147 PRO cc_start: 0.8166 (OUTLIER) cc_final: 0.7959 (Cg_endo) REVERT: 3 185 LEU cc_start: 0.8931 (mt) cc_final: 0.8689 (mt) REVERT: 3 201 TRP cc_start: 0.8573 (m100) cc_final: 0.8052 (m100) REVERT: 4 54 ASP cc_start: 0.7973 (p0) cc_final: 0.7680 (p0) REVERT: 4 904 MET cc_start: 0.7941 (tmm) cc_final: 0.7362 (tmm) REVERT: 5 43 TYR cc_start: 0.7440 (m-10) cc_final: 0.6981 (m-10) REVERT: 5 286 MET cc_start: 0.7035 (mtm) cc_final: 0.6784 (mtt) REVERT: 5 477 MET cc_start: 0.9174 (mpp) cc_final: 0.8347 (mpp) REVERT: 5 481 MET cc_start: 0.8833 (mpp) cc_final: 0.8434 (mpp) REVERT: 5 599 MET cc_start: 0.7547 (mmt) cc_final: 0.7132 (mmm) REVERT: 6 467 MET cc_start: 0.8646 (tpp) cc_final: 0.7978 (tpp) REVERT: 6 504 MET cc_start: 0.3490 (tpt) cc_final: 0.3283 (mmm) REVERT: 6 506 GLN cc_start: 0.6489 (mm-40) cc_final: 0.5800 (tp-100) REVERT: 6 569 MET cc_start: 0.6989 (mpp) cc_final: 0.6656 (mpp) REVERT: 7 76 MET cc_start: 0.4848 (pmm) cc_final: 0.4460 (pmm) REVERT: c 29 LYS cc_start: 0.7335 (ptmt) cc_final: 0.7060 (ptmm) REVERT: d 73 ASP cc_start: 0.7796 (m-30) cc_final: 0.7567 (m-30) REVERT: d 160 PRO cc_start: 0.5441 (OUTLIER) cc_final: 0.4245 (Cg_exo) REVERT: e 64 LYS cc_start: 0.8166 (mmtp) cc_final: 0.7828 (mmtt) REVERT: e 81 MET cc_start: 0.8711 (ptm) cc_final: 0.8382 (ptm) REVERT: e 201 TRP cc_start: 0.8528 (m100) cc_final: 0.8235 (m100) REVERT: f 54 ASP cc_start: 0.7935 (p0) cc_final: 0.7668 (p0) REVERT: f 904 MET cc_start: 0.7899 (tmm) cc_final: 0.7313 (tmm) REVERT: g 39 GLU cc_start: 0.7749 (mp0) cc_final: 0.7504 (mm-30) REVERT: g 43 TYR cc_start: 0.7452 (m-10) cc_final: 0.6732 (m-10) REVERT: g 48 LEU cc_start: 0.8801 (tp) cc_final: 0.8319 (tp) REVERT: g 477 MET cc_start: 0.9336 (mpp) cc_final: 0.8858 (mpp) REVERT: g 592 MET cc_start: 0.8508 (mmt) cc_final: 0.8095 (mpp) REVERT: h 504 MET cc_start: 0.3678 (tpt) cc_final: 0.3084 (mmm) REVERT: h 506 GLN cc_start: 0.6430 (mm-40) cc_final: 0.5780 (tp-100) REVERT: h 569 MET cc_start: 0.7081 (mpp) cc_final: 0.6575 (mpp) REVERT: n 29 LYS cc_start: 0.7296 (ptmt) cc_final: 0.7067 (ptmm) REVERT: n 40 TYR cc_start: 0.8987 (t80) cc_final: 0.8769 (t80) REVERT: o 160 PRO cc_start: 0.5034 (OUTLIER) cc_final: 0.4330 (Cg_exo) REVERT: p 81 MET cc_start: 0.8539 (ptm) cc_final: 0.7920 (ttp) REVERT: p 201 TRP cc_start: 0.8617 (m100) cc_final: 0.7844 (m100) REVERT: r 477 MET cc_start: 0.9246 (mpp) cc_final: 0.8592 (mpp) REVERT: r 592 MET cc_start: 0.8476 (mmt) cc_final: 0.8090 (mpp) REVERT: s 33 VAL cc_start: 0.8005 (t) cc_final: 0.7779 (t) REVERT: s 467 MET cc_start: 0.8290 (tpp) cc_final: 0.7789 (tpp) REVERT: s 506 GLN cc_start: 0.7034 (mm-40) cc_final: 0.5697 (tp-100) REVERT: v 59 MET cc_start: 0.1490 (mmp) cc_final: 0.0509 (tmm) REVERT: z 160 PRO cc_start: 0.4899 (OUTLIER) cc_final: 0.3523 (Cg_exo) REVERT: AA 147 PRO cc_start: 0.8165 (OUTLIER) cc_final: 0.7959 (Cg_endo) REVERT: AA 185 LEU cc_start: 0.8931 (mt) cc_final: 0.8688 (mt) REVERT: AA 201 TRP cc_start: 0.8577 (m100) cc_final: 0.8053 (m100) REVERT: AA 230 ASN cc_start: 0.7253 (p0) cc_final: 0.6942 (p0) REVERT: AB 54 ASP cc_start: 0.7970 (p0) cc_final: 0.7678 (p0) REVERT: AB 904 MET cc_start: 0.7944 (tmm) cc_final: 0.7364 (tmm) REVERT: AC 43 TYR cc_start: 0.7441 (m-10) cc_final: 0.6982 (m-10) REVERT: AC 286 MET cc_start: 0.7033 (mtm) cc_final: 0.6784 (mtt) REVERT: AC 477 MET cc_start: 0.9175 (mpp) cc_final: 0.8347 (mpp) REVERT: AC 481 MET cc_start: 0.8832 (mpp) cc_final: 0.8437 (mpp) REVERT: AC 599 MET cc_start: 0.7546 (mmt) cc_final: 0.7133 (mmm) REVERT: AD 504 MET cc_start: 0.3484 (tpt) cc_final: 0.3279 (mmm) REVERT: AD 506 GLN cc_start: 0.6490 (mm-40) cc_final: 0.5800 (tp-100) REVERT: AD 569 MET cc_start: 0.6989 (mpp) cc_final: 0.6656 (mpp) outliers start: 46 outliers final: 18 residues processed: 1339 average time/residue: 1.2517 time to fit residues: 2953.5676 Evaluate side-chains 953 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 927 time to evaluate : 12.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1919 optimal weight: 2.9990 chunk 1460 optimal weight: 9.9990 chunk 1008 optimal weight: 7.9990 chunk 215 optimal weight: 10.0000 chunk 927 optimal weight: 4.9990 chunk 1304 optimal weight: 10.0000 chunk 1950 optimal weight: 40.0000 chunk 2064 optimal weight: 0.9980 chunk 1018 optimal weight: 10.0000 chunk 1848 optimal weight: 40.0000 chunk 556 optimal weight: 20.0000 overall best weight: 5.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 GLN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 13 ASN I 40 ASN I 78 GLN I 196 ASN ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN ** H 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 777 HIS ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 ASN ** K 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 114 ASN K 270 GLN ** K 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 343 GLN ** J 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 511 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 13 ASN ** R 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 78 GLN ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 18 GLN ** T 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 777 HIS ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 ASN ** U 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 114 ASN U 125 GLN U 270 GLN ** U 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 649 ASN ** V 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 325 HIS V 343 GLN V 371 ASN ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 78 GLN ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 18 GLN ** 4 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 993 ASN 5 92 ASN ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 114 ASN 5 125 GLN 5 270 GLN ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 325 HIS 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 13 ASN d 40 ASN d 78 GLN d 196 ASN ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 11 ASN ** e 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 777 HIS ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 92 ASN ** g 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 114 ASN g 270 GLN ** g 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 343 GLN ** h 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 13 ASN ** o 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 78 GLN o 196 ASN ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 18 GLN ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 777 HIS ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 92 ASN ** r 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 114 ASN r 125 GLN r 270 GLN ** r 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 630 GLN r 649 ASN ** s 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 325 HIS s 343 GLN s 371 ASN ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 78 GLN ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 18 GLN ** AB 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 967 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 92 ASN ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 114 ASN AC 125 GLN AC 270 GLN ** AD 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 325 HIS AD 371 ASN ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6912 moved from start: 0.5283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 1.734 157260 Z= 0.968 Angle : 0.975 23.526 211500 Z= 0.520 Chirality : 0.054 0.500 20772 Planarity : 0.008 0.160 29310 Dihedral : 6.535 57.813 23100 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 35.94 Ramachandran Plot: Outliers : 0.87 % Allowed : 12.19 % Favored : 86.94 % Rotamer: Outliers : 0.28 % Allowed : 7.07 % Favored : 92.65 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 1.20 % Twisted General : 0.19 % 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: -2.85 (0.05), residues: 21372 helix: -0.58 (0.06), residues: 6294 sheet: -1.72 (0.09), residues: 2682 loop : -2.78 (0.05), residues: 12396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.004 TRP 4 920 HIS 0.017 0.003 HIS q 924 PHE 0.054 0.003 PHE x 18 TYR 0.120 0.004 TYR R 74 ARG 0.068 0.002 ARG g 269 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1137 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 1095 time to evaluate : 12.032 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.3900 (pmm) cc_final: 0.3576 (pmm) REVERT: C 17 TYR cc_start: 0.6260 (t80) cc_final: 0.4955 (m-10) REVERT: C 59 MET cc_start: 0.1477 (tpt) cc_final: 0.1081 (tmm) REVERT: F 40 TYR cc_start: 0.8963 (t80) cc_final: 0.8763 (t80) REVERT: I 160 PRO cc_start: 0.4718 (OUTLIER) cc_final: 0.4298 (Cg_endo) REVERT: G 904 MET cc_start: 0.8255 (tmm) cc_final: 0.7213 (tmm) REVERT: G 929 ARG cc_start: 0.7078 (ttt180) cc_final: 0.5504 (tmm-80) REVERT: G 979 TYR cc_start: 0.8719 (p90) cc_final: 0.8467 (p90) REVERT: G 996 THR cc_start: 0.8231 (p) cc_final: 0.7964 (p) REVERT: K 237 MET cc_start: 0.8783 (pmm) cc_final: 0.7132 (ptt) REVERT: K 325 HIS cc_start: 0.8342 (t70) cc_final: 0.8132 (t-90) REVERT: K 382 TYR cc_start: 0.4812 (t80) cc_final: 0.4605 (t80) REVERT: K 477 MET cc_start: 0.9228 (mpp) cc_final: 0.8774 (mpp) REVERT: K 481 MET cc_start: 0.8794 (mpp) cc_final: 0.8491 (mpp) REVERT: K 561 MET cc_start: 0.8363 (mmp) cc_final: 0.7938 (mmp) REVERT: K 592 MET cc_start: 0.8502 (mmt) cc_final: 0.7904 (mpp) REVERT: J 43 TYR cc_start: 0.8241 (m-10) cc_final: 0.7955 (m-10) REVERT: J 48 LEU cc_start: 0.8010 (tp) cc_final: 0.7721 (tp) REVERT: J 467 MET cc_start: 0.8923 (tpp) cc_final: 0.8667 (tpp) REVERT: J 504 MET cc_start: 0.4509 (tpt) cc_final: 0.3941 (mmm) REVERT: J 506 GLN cc_start: 0.7279 (mm-40) cc_final: 0.6375 (tp-100) REVERT: J 569 MET cc_start: 0.6928 (mpp) cc_final: 0.6673 (mpp) REVERT: Q 25 ILE cc_start: 0.6459 (mt) cc_final: 0.5806 (mt) REVERT: Q 40 TYR cc_start: 0.9105 (t80) cc_final: 0.8812 (t80) REVERT: R 160 PRO cc_start: 0.5331 (OUTLIER) cc_final: 0.4893 (Cg_endo) REVERT: S 201 TRP cc_start: 0.8806 (m100) cc_final: 0.8325 (m100) REVERT: T 904 MET cc_start: 0.8264 (tmm) cc_final: 0.7302 (tmm) REVERT: U 237 MET cc_start: 0.8821 (pmm) cc_final: 0.7331 (ptm) REVERT: U 286 MET cc_start: 0.7807 (mtp) cc_final: 0.7501 (ttm) REVERT: U 300 ASP cc_start: 0.6324 (p0) cc_final: 0.6069 (p0) REVERT: U 477 MET cc_start: 0.9212 (mpp) cc_final: 0.8618 (mpp) REVERT: U 561 MET cc_start: 0.8369 (mmp) cc_final: 0.8054 (mmp) REVERT: U 592 MET cc_start: 0.8640 (mmt) cc_final: 0.7953 (mpp) REVERT: V 48 LEU cc_start: 0.8114 (tp) cc_final: 0.7899 (tp) REVERT: V 425 GLU cc_start: 0.8381 (tp30) cc_final: 0.8149 (tp30) REVERT: V 467 MET cc_start: 0.8335 (tpp) cc_final: 0.7893 (tpp) REVERT: V 504 MET cc_start: 0.4898 (tpt) cc_final: 0.4640 (mmm) REVERT: V 506 GLN cc_start: 0.7205 (mm-40) cc_final: 0.6198 (tp-100) REVERT: V 599 MET cc_start: 0.8527 (mmm) cc_final: 0.8108 (mmm) REVERT: X 59 MET cc_start: 0.2271 (tpp) cc_final: 0.2051 (tpp) REVERT: Y 17 TYR cc_start: 0.5622 (t80) cc_final: 0.4600 (m-10) REVERT: Y 59 MET cc_start: 0.1621 (mmp) cc_final: 0.0992 (tmm) REVERT: 2 73 ASP cc_start: 0.7900 (m-30) cc_final: 0.7695 (m-30) REVERT: 2 160 PRO cc_start: 0.4818 (OUTLIER) cc_final: 0.4362 (Cg_endo) REVERT: 3 147 PRO cc_start: 0.8771 (OUTLIER) cc_final: 0.8538 (Cg_endo) REVERT: 4 28 PHE cc_start: 0.7153 (t80) cc_final: 0.6919 (t80) REVERT: 4 54 ASP cc_start: 0.8241 (p0) cc_final: 0.7918 (p0) REVERT: 4 904 MET cc_start: 0.8158 (tmm) cc_final: 0.6956 (tmm) REVERT: 4 929 ARG cc_start: 0.6511 (ttt180) cc_final: 0.5851 (ttt90) REVERT: 5 325 HIS cc_start: 0.8366 (t70) cc_final: 0.8011 (t-90) REVERT: 5 382 TYR cc_start: 0.4520 (t80) cc_final: 0.4193 (t80) REVERT: 5 477 MET cc_start: 0.9196 (mpp) cc_final: 0.8339 (mpp) REVERT: 5 481 MET cc_start: 0.8925 (mpp) cc_final: 0.8525 (mpp) REVERT: 5 504 MET cc_start: 0.6992 (tpp) cc_final: 0.6518 (tpp) REVERT: 6 467 MET cc_start: 0.8722 (tpp) cc_final: 0.8094 (tpp) REVERT: 6 504 MET cc_start: 0.5233 (tpt) cc_final: 0.4813 (mmm) REVERT: 6 599 MET cc_start: 0.8510 (mmp) cc_final: 0.7904 (mmm) REVERT: 7 76 MET cc_start: 0.3903 (pmm) cc_final: 0.3577 (pmm) REVERT: 9 17 TYR cc_start: 0.6260 (t80) cc_final: 0.4955 (m-10) REVERT: 9 59 MET cc_start: 0.1480 (tpt) cc_final: 0.1083 (tmm) REVERT: d 160 PRO cc_start: 0.4732 (OUTLIER) cc_final: 0.4316 (Cg_endo) REVERT: f 904 MET cc_start: 0.8257 (tmm) cc_final: 0.7214 (tmm) REVERT: f 929 ARG cc_start: 0.7074 (ttt180) cc_final: 0.5499 (tmm-80) REVERT: f 979 TYR cc_start: 0.8717 (p90) cc_final: 0.8466 (p90) REVERT: f 996 THR cc_start: 0.8232 (p) cc_final: 0.7965 (p) REVERT: g 237 MET cc_start: 0.8783 (pmm) cc_final: 0.7131 (ptt) REVERT: g 325 HIS cc_start: 0.8337 (t70) cc_final: 0.8120 (t-90) REVERT: g 382 TYR cc_start: 0.4815 (t80) cc_final: 0.4605 (t80) REVERT: g 477 MET cc_start: 0.9227 (mpp) cc_final: 0.8771 (mpp) REVERT: g 481 MET cc_start: 0.8796 (mpp) cc_final: 0.8491 (mpp) REVERT: g 561 MET cc_start: 0.8376 (mmp) cc_final: 0.7955 (mmp) REVERT: g 592 MET cc_start: 0.8503 (mmt) cc_final: 0.7905 (mpp) REVERT: h 43 TYR cc_start: 0.8241 (m-10) cc_final: 0.7955 (m-10) REVERT: h 48 LEU cc_start: 0.8011 (tp) cc_final: 0.7717 (tp) REVERT: h 467 MET cc_start: 0.8926 (tpp) cc_final: 0.8674 (tpp) REVERT: h 504 MET cc_start: 0.4511 (tpt) cc_final: 0.3942 (mmm) REVERT: h 506 GLN cc_start: 0.7280 (mm-40) cc_final: 0.6375 (tp-100) REVERT: h 569 MET cc_start: 0.6926 (mpp) cc_final: 0.6666 (mpp) REVERT: n 25 ILE cc_start: 0.6451 (mt) cc_final: 0.5791 (mt) REVERT: n 40 TYR cc_start: 0.9104 (t80) cc_final: 0.8811 (t80) REVERT: o 160 PRO cc_start: 0.5364 (OUTLIER) cc_final: 0.4762 (Cg_exo) REVERT: p 201 TRP cc_start: 0.8806 (m100) cc_final: 0.8325 (m100) REVERT: q 904 MET cc_start: 0.8262 (tmm) cc_final: 0.7300 (tmm) REVERT: r 237 MET cc_start: 0.8821 (pmm) cc_final: 0.7327 (ptm) REVERT: r 286 MET cc_start: 0.7809 (mtp) cc_final: 0.7504 (ttm) REVERT: r 300 ASP cc_start: 0.6327 (p0) cc_final: 0.6071 (p0) REVERT: r 477 MET cc_start: 0.9212 (mpp) cc_final: 0.8621 (mpp) REVERT: r 561 MET cc_start: 0.8368 (mmp) cc_final: 0.8057 (mmp) REVERT: r 592 MET cc_start: 0.8640 (mmt) cc_final: 0.7952 (mpp) REVERT: s 48 LEU cc_start: 0.8111 (tp) cc_final: 0.7896 (tp) REVERT: s 425 GLU cc_start: 0.8384 (tp30) cc_final: 0.8152 (tp30) REVERT: s 467 MET cc_start: 0.8334 (tpp) cc_final: 0.7889 (tpp) REVERT: s 504 MET cc_start: 0.4891 (tpt) cc_final: 0.4628 (mmm) REVERT: s 506 GLN cc_start: 0.7204 (mm-40) cc_final: 0.6200 (tp-100) REVERT: s 599 MET cc_start: 0.8526 (mmm) cc_final: 0.8109 (mmm) REVERT: u 59 MET cc_start: 0.2268 (tpp) cc_final: 0.2051 (tpp) REVERT: v 17 TYR cc_start: 0.5618 (t80) cc_final: 0.4596 (m-10) REVERT: v 59 MET cc_start: 0.1618 (mmp) cc_final: 0.0990 (tmm) REVERT: z 73 ASP cc_start: 0.7899 (m-30) cc_final: 0.7676 (m-30) REVERT: z 160 PRO cc_start: 0.4565 (OUTLIER) cc_final: 0.4041 (Cg_endo) REVERT: AA 147 PRO cc_start: 0.8770 (OUTLIER) cc_final: 0.8542 (Cg_endo) REVERT: AB 54 ASP cc_start: 0.8242 (p0) cc_final: 0.7918 (p0) REVERT: AB 904 MET cc_start: 0.8160 (tmm) cc_final: 0.6956 (tmm) REVERT: AC 325 HIS cc_start: 0.8366 (t70) cc_final: 0.8012 (t-90) REVERT: AC 382 TYR cc_start: 0.4501 (t80) cc_final: 0.4170 (t80) REVERT: AC 477 MET cc_start: 0.9197 (mpp) cc_final: 0.8341 (mpp) REVERT: AC 481 MET cc_start: 0.8924 (mpp) cc_final: 0.8527 (mpp) REVERT: AC 504 MET cc_start: 0.6988 (tpp) cc_final: 0.6521 (tpp) REVERT: AD 458 MET cc_start: 0.6226 (ttt) cc_final: 0.5725 (ttt) REVERT: AD 504 MET cc_start: 0.5229 (tpt) cc_final: 0.4807 (mmm) REVERT: AD 599 MET cc_start: 0.8511 (mmp) cc_final: 0.7907 (mmm) outliers start: 42 outliers final: 13 residues processed: 1131 average time/residue: 1.2111 time to fit residues: 2444.5027 Evaluate side-chains 883 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 862 time to evaluate : 11.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1719 optimal weight: 10.0000 chunk 1172 optimal weight: 0.7980 chunk 29 optimal weight: 4.9990 chunk 1537 optimal weight: 0.9980 chunk 851 optimal weight: 0.9990 chunk 1761 optimal weight: 0.6980 chunk 1427 optimal weight: 8.9990 chunk 2 optimal weight: 0.9990 chunk 1054 optimal weight: 0.6980 chunk 1853 optimal weight: 20.0000 chunk 520 optimal weight: 50.0000 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 GLN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 219 GLN ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 34 GLN ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 18 GLN ** G 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 69 ASN K 221 GLN K 401 GLN K 630 GLN ** J 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 94 GLN M 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 219 GLN ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 11 ASN ** S 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 125 GLN U 221 GLN ** U 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 371 ASN ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 463 ASN ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 40 ASN 2 219 GLN ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 34 GLN ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 125 GLN 5 221 GLN ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 GLN ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 34 GLN ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 18 GLN ** f 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 221 GLN g 401 GLN ** g 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 630 GLN ** h 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 309 GLN ** h 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 94 GLN j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 11 ASN ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 125 GLN r 221 GLN ** r 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 371 ASN ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 463 ASN ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 40 ASN ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 34 GLN ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 125 GLN AC 221 GLN ** AD 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6797 moved from start: 0.5324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.733 157260 Z= 0.867 Angle : 0.775 23.551 211500 Z= 0.405 Chirality : 0.049 0.489 20772 Planarity : 0.006 0.222 29310 Dihedral : 5.984 52.527 23100 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 24.98 Ramachandran Plot: Outliers : 0.69 % Allowed : 9.85 % Favored : 89.46 % Rotamer: Outliers : 0.08 % Allowed : 4.16 % Favored : 95.76 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 1.20 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.05), residues: 21372 helix: -0.20 (0.06), residues: 6294 sheet: -1.71 (0.09), residues: 2964 loop : -2.67 (0.05), residues: 12114 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP 4 786 HIS 0.019 0.002 HIS 6 225 PHE 0.065 0.002 PHE E 18 TYR 0.050 0.002 TYR V 372 ARG 0.018 0.001 ARG g 269 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1142 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1130 time to evaluate : 15.923 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.4405 (pmm) cc_final: 0.4037 (pmm) REVERT: C 17 TYR cc_start: 0.6350 (t80) cc_final: 0.5011 (m-10) REVERT: C 59 MET cc_start: 0.1465 (tpt) cc_final: 0.1189 (tmm) REVERT: F 40 TYR cc_start: 0.8872 (t80) cc_final: 0.8666 (t80) REVERT: I 160 PRO cc_start: 0.4497 (OUTLIER) cc_final: 0.3944 (Cg_endo) REVERT: G 904 MET cc_start: 0.8151 (tmm) cc_final: 0.6959 (tmm) REVERT: G 929 ARG cc_start: 0.6830 (ttt180) cc_final: 0.5599 (tmm-80) REVERT: K 43 TYR cc_start: 0.7452 (m-10) cc_final: 0.6434 (m-10) REVERT: K 48 LEU cc_start: 0.8701 (tp) cc_final: 0.7988 (tp) REVERT: K 237 MET cc_start: 0.8088 (pmm) cc_final: 0.6457 (ptm) REVERT: K 477 MET cc_start: 0.9283 (mpp) cc_final: 0.8659 (mpp) REVERT: K 481 MET cc_start: 0.8756 (mpp) cc_final: 0.8503 (mpp) REVERT: K 561 MET cc_start: 0.8374 (mmp) cc_final: 0.8024 (mmp) REVERT: K 576 LYS cc_start: 0.7408 (tppt) cc_final: 0.7019 (tppt) REVERT: K 592 MET cc_start: 0.8454 (mmt) cc_final: 0.8126 (mpp) REVERT: J 48 LEU cc_start: 0.8121 (tp) cc_final: 0.7918 (tp) REVERT: J 481 MET cc_start: 0.9332 (mmm) cc_final: 0.9079 (mmp) REVERT: J 504 MET cc_start: 0.4724 (tpt) cc_final: 0.4251 (mmm) REVERT: L 95 MET cc_start: 0.4985 (mmp) cc_final: 0.4533 (mmp) REVERT: Q 40 TYR cc_start: 0.9002 (t80) cc_final: 0.8771 (t80) REVERT: R 160 PRO cc_start: 0.5050 (OUTLIER) cc_final: 0.4551 (Cg_endo) REVERT: S 201 TRP cc_start: 0.8689 (m100) cc_final: 0.8027 (m100) REVERT: T 55 GLU cc_start: 0.8385 (tp30) cc_final: 0.7990 (tp30) REVERT: U 237 MET cc_start: 0.8274 (pmm) cc_final: 0.6558 (ptm) REVERT: U 477 MET cc_start: 0.9361 (mpp) cc_final: 0.8727 (mpp) REVERT: U 576 LYS cc_start: 0.7631 (tppt) cc_final: 0.7181 (tppt) REVERT: U 592 MET cc_start: 0.8364 (mmt) cc_final: 0.8045 (mpp) REVERT: V 329 VAL cc_start: 0.6954 (t) cc_final: 0.6496 (t) REVERT: V 504 MET cc_start: 0.4562 (tpt) cc_final: 0.4270 (mmm) REVERT: V 506 GLN cc_start: 0.7111 (mm-40) cc_final: 0.6131 (tp-100) REVERT: V 599 MET cc_start: 0.8470 (mmm) cc_final: 0.8060 (mmm) REVERT: Y 59 MET cc_start: 0.1250 (mmp) cc_final: 0.0810 (tmm) REVERT: 1 40 TYR cc_start: 0.9050 (t80) cc_final: 0.8843 (t80) REVERT: 2 73 ASP cc_start: 0.7467 (m-30) cc_final: 0.7169 (m-30) REVERT: 2 160 PRO cc_start: 0.4477 (OUTLIER) cc_final: 0.3942 (Cg_endo) REVERT: 3 147 PRO cc_start: 0.8515 (Cg_exo) cc_final: 0.8252 (Cg_endo) REVERT: 4 54 ASP cc_start: 0.8218 (p0) cc_final: 0.7846 (p0) REVERT: 4 711 MET cc_start: 0.8103 (ttp) cc_final: 0.7858 (tmm) REVERT: 4 904 MET cc_start: 0.8141 (tmm) cc_final: 0.6733 (tmm) REVERT: 5 43 TYR cc_start: 0.7230 (m-10) cc_final: 0.6865 (m-10) REVERT: 5 125 GLN cc_start: 0.8180 (pt0) cc_final: 0.7958 (pt0) REVERT: 5 269 ARG cc_start: 0.6192 (ttm170) cc_final: 0.2660 (ttp80) REVERT: 5 325 HIS cc_start: 0.8156 (t70) cc_final: 0.7907 (t70) REVERT: 5 425 GLU cc_start: 0.7821 (pp20) cc_final: 0.7616 (tm-30) REVERT: 5 458 MET cc_start: 0.6598 (ttt) cc_final: 0.5798 (tpp) REVERT: 5 467 MET cc_start: 0.7782 (mtt) cc_final: 0.7433 (mtt) REVERT: 5 477 MET cc_start: 0.9278 (mpp) cc_final: 0.8479 (mpp) REVERT: 5 481 MET cc_start: 0.8840 (mpp) cc_final: 0.8463 (mpp) REVERT: 5 504 MET cc_start: 0.6426 (tpp) cc_final: 0.5971 (tpp) REVERT: 5 576 LYS cc_start: 0.7536 (tppt) cc_final: 0.7146 (tppt) REVERT: 6 354 ASP cc_start: 0.8234 (m-30) cc_final: 0.7580 (m-30) REVERT: 6 398 MET cc_start: 0.1380 (ttm) cc_final: 0.1005 (ttt) REVERT: 6 477 MET cc_start: 0.9054 (pmm) cc_final: 0.8771 (pmm) REVERT: 6 506 GLN cc_start: 0.6872 (mm110) cc_final: 0.6068 (tp-100) REVERT: 6 599 MET cc_start: 0.8400 (mmp) cc_final: 0.7793 (mmm) REVERT: 7 76 MET cc_start: 0.4405 (pmm) cc_final: 0.4039 (pmm) REVERT: 9 17 TYR cc_start: 0.6351 (t80) cc_final: 0.5012 (m-10) REVERT: 9 59 MET cc_start: 0.1465 (tpt) cc_final: 0.1189 (tmm) REVERT: c 40 TYR cc_start: 0.8882 (t80) cc_final: 0.8666 (t80) REVERT: d 160 PRO cc_start: 0.4663 (OUTLIER) cc_final: 0.4087 (Cg_endo) REVERT: f 904 MET cc_start: 0.8137 (tmm) cc_final: 0.6920 (tmm) REVERT: f 929 ARG cc_start: 0.6832 (ttt180) cc_final: 0.5599 (tmm-80) REVERT: g 43 TYR cc_start: 0.7434 (m-10) cc_final: 0.6426 (m-10) REVERT: g 48 LEU cc_start: 0.8682 (tp) cc_final: 0.7942 (tp) REVERT: g 237 MET cc_start: 0.8081 (pmm) cc_final: 0.6452 (ptm) REVERT: g 269 ARG cc_start: 0.3768 (tpp-160) cc_final: 0.2499 (tpp-160) REVERT: g 477 MET cc_start: 0.9270 (mpp) cc_final: 0.8654 (mpp) REVERT: g 481 MET cc_start: 0.8754 (mpp) cc_final: 0.8501 (mpp) REVERT: g 561 MET cc_start: 0.8384 (mmp) cc_final: 0.8102 (mmp) REVERT: g 576 LYS cc_start: 0.7412 (tppt) cc_final: 0.7024 (tppt) REVERT: g 592 MET cc_start: 0.8454 (mmt) cc_final: 0.8127 (mpp) REVERT: h 48 LEU cc_start: 0.8119 (tp) cc_final: 0.7919 (tp) REVERT: h 481 MET cc_start: 0.9339 (mmm) cc_final: 0.9088 (mmp) REVERT: h 504 MET cc_start: 0.4719 (tpt) cc_final: 0.4248 (mmm) REVERT: i 95 MET cc_start: 0.4987 (mmp) cc_final: 0.4535 (mmp) REVERT: n 40 TYR cc_start: 0.9001 (t80) cc_final: 0.8770 (t80) REVERT: o 160 PRO cc_start: 0.5047 (OUTLIER) cc_final: 0.4544 (Cg_endo) REVERT: p 201 TRP cc_start: 0.8692 (m100) cc_final: 0.8026 (m100) REVERT: q 55 GLU cc_start: 0.8385 (tp30) cc_final: 0.7990 (tp30) REVERT: r 237 MET cc_start: 0.8275 (pmm) cc_final: 0.6557 (ptm) REVERT: r 477 MET cc_start: 0.9361 (mpp) cc_final: 0.8730 (mpp) REVERT: r 576 LYS cc_start: 0.7631 (tppt) cc_final: 0.7182 (tppt) REVERT: r 592 MET cc_start: 0.8362 (mmt) cc_final: 0.8044 (mpp) REVERT: s 329 VAL cc_start: 0.6940 (t) cc_final: 0.6485 (t) REVERT: s 504 MET cc_start: 0.4558 (tpt) cc_final: 0.4260 (mmm) REVERT: s 506 GLN cc_start: 0.7111 (mm-40) cc_final: 0.6131 (tp-100) REVERT: s 599 MET cc_start: 0.8467 (mmm) cc_final: 0.8059 (mmm) REVERT: v 59 MET cc_start: 0.1247 (mmp) cc_final: 0.0809 (tmm) REVERT: y 40 TYR cc_start: 0.9050 (t80) cc_final: 0.8844 (t80) REVERT: z 73 ASP cc_start: 0.7457 (m-30) cc_final: 0.7165 (m-30) REVERT: z 160 PRO cc_start: 0.4314 (OUTLIER) cc_final: 0.3768 (Cg_endo) REVERT: AA 147 PRO cc_start: 0.8512 (Cg_exo) cc_final: 0.8251 (Cg_endo) REVERT: AB 54 ASP cc_start: 0.8217 (p0) cc_final: 0.7845 (p0) REVERT: AB 711 MET cc_start: 0.8102 (ttp) cc_final: 0.7857 (tmm) REVERT: AB 904 MET cc_start: 0.8118 (tmm) cc_final: 0.6719 (tmm) REVERT: AC 43 TYR cc_start: 0.7226 (m-10) cc_final: 0.6865 (m-10) REVERT: AC 125 GLN cc_start: 0.8166 (pt0) cc_final: 0.7954 (pt0) REVERT: AC 269 ARG cc_start: 0.6183 (ttm170) cc_final: 0.2659 (ttp80) REVERT: AC 325 HIS cc_start: 0.8150 (t70) cc_final: 0.7908 (t70) REVERT: AC 425 GLU cc_start: 0.7823 (pp20) cc_final: 0.7616 (tm-30) REVERT: AC 458 MET cc_start: 0.6597 (ttt) cc_final: 0.5808 (tpp) REVERT: AC 467 MET cc_start: 0.7785 (mtt) cc_final: 0.7436 (mtt) REVERT: AC 477 MET cc_start: 0.9279 (mpp) cc_final: 0.8480 (mpp) REVERT: AC 481 MET cc_start: 0.8843 (mpp) cc_final: 0.8462 (mpp) REVERT: AC 504 MET cc_start: 0.6425 (tpp) cc_final: 0.5972 (tpp) REVERT: AC 576 LYS cc_start: 0.7535 (tppt) cc_final: 0.7147 (tppt) REVERT: AD 48 LEU cc_start: 0.8000 (tp) cc_final: 0.7764 (tp) REVERT: AD 354 ASP cc_start: 0.8235 (m-30) cc_final: 0.7665 (m-30) REVERT: AD 398 MET cc_start: 0.1384 (ttm) cc_final: 0.1007 (ttt) REVERT: AD 458 MET cc_start: 0.6662 (ttt) cc_final: 0.6387 (ttt) REVERT: AD 477 MET cc_start: 0.9048 (pmm) cc_final: 0.8800 (pmm) REVERT: AD 506 GLN cc_start: 0.6870 (mm110) cc_final: 0.6067 (tp-100) REVERT: AD 599 MET cc_start: 0.8401 (mmp) cc_final: 0.7794 (mmm) outliers start: 12 outliers final: 0 residues processed: 1142 average time/residue: 1.2302 time to fit residues: 2510.1239 Evaluate side-chains 877 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 871 time to evaluate : 12.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 694 optimal weight: 2.9990 chunk 1859 optimal weight: 1.9990 chunk 408 optimal weight: 9.9990 chunk 1212 optimal weight: 0.3980 chunk 509 optimal weight: 9.9990 chunk 2066 optimal weight: 0.9990 chunk 1715 optimal weight: 0.7980 chunk 956 optimal weight: 0.0670 chunk 171 optimal weight: 50.0000 chunk 683 optimal weight: 0.9990 chunk 1084 optimal weight: 0.3980 overall best weight: 0.5320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 7 GLN ** D 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 ASN ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 309 GLN ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 40 ASN ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 33 ASN ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 931 GLN U 649 ASN ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 39 GLN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 78 GLN ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 11 ASN 3 33 ASN ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 125 GLN ** 5 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 270 GLN 6 309 GLN ** 6 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 7 GLN ** a 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 33 ASN ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 40 ASN ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 649 ASN ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 11 ASN ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 125 GLN ** AC 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 270 GLN AD 309 GLN ** AD 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6769 moved from start: 0.5456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.730 157260 Z= 0.860 Angle : 0.751 23.804 211500 Z= 0.391 Chirality : 0.048 0.475 20772 Planarity : 0.006 0.168 29310 Dihedral : 5.711 50.180 23100 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 23.18 Ramachandran Plot: Outliers : 0.68 % Allowed : 10.64 % Favored : 88.68 % Rotamer: Outliers : 0.05 % Allowed : 3.10 % Favored : 96.85 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 1.20 % Twisted General : 0.16 % 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: -2.39 (0.05), residues: 21372 helix: -0.03 (0.06), residues: 6258 sheet: -1.56 (0.09), residues: 2934 loop : -2.57 (0.05), residues: 12180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP G 786 HIS 0.016 0.002 HIS T 974 PHE 0.072 0.002 PHE x 18 TYR 0.048 0.002 TYR V 372 ARG 0.016 0.001 ARG V 430 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1126 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1119 time to evaluate : 13.122 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.4028 (pmm) cc_final: 0.3745 (pmm) REVERT: C 17 TYR cc_start: 0.6445 (t80) cc_final: 0.5048 (m-10) REVERT: C 59 MET cc_start: 0.1421 (tpt) cc_final: 0.1170 (tmm) REVERT: F 40 TYR cc_start: 0.8878 (t80) cc_final: 0.8671 (t80) REVERT: G 55 GLU cc_start: 0.8345 (tp30) cc_final: 0.7882 (tp30) REVERT: G 904 MET cc_start: 0.8155 (tmm) cc_final: 0.7367 (tmm) REVERT: G 929 ARG cc_start: 0.6849 (ttt180) cc_final: 0.5631 (tmm-80) REVERT: G 996 THR cc_start: 0.8439 (p) cc_final: 0.8129 (p) REVERT: K 43 TYR cc_start: 0.7418 (m-10) cc_final: 0.6499 (m-10) REVERT: K 48 LEU cc_start: 0.8688 (tp) cc_final: 0.7968 (tp) REVERT: K 237 MET cc_start: 0.8169 (pmm) cc_final: 0.6529 (ptm) REVERT: K 477 MET cc_start: 0.9288 (mpp) cc_final: 0.8554 (mpp) REVERT: K 561 MET cc_start: 0.8216 (mmp) cc_final: 0.7996 (mmp) REVERT: K 576 LYS cc_start: 0.7409 (tppt) cc_final: 0.7035 (tppt) REVERT: K 592 MET cc_start: 0.8422 (mmt) cc_final: 0.8106 (mpp) REVERT: K 614 MET cc_start: 0.6844 (ptt) cc_final: 0.6609 (ptt) REVERT: J 48 LEU cc_start: 0.8038 (tp) cc_final: 0.7793 (tp) REVERT: J 382 TYR cc_start: 0.4487 (t80) cc_final: 0.3835 (t80) REVERT: J 481 MET cc_start: 0.9354 (mmm) cc_final: 0.9052 (mmp) REVERT: J 504 MET cc_start: 0.4773 (tpt) cc_final: 0.4359 (mmm) REVERT: L 95 MET cc_start: 0.5347 (mmp) cc_final: 0.4974 (tpp) REVERT: N 59 MET cc_start: 0.2110 (tmm) cc_final: 0.1890 (tmm) REVERT: Q 40 TYR cc_start: 0.8969 (t80) cc_final: 0.8739 (t80) REVERT: S 201 TRP cc_start: 0.8553 (m100) cc_final: 0.7835 (m100) REVERT: T 55 GLU cc_start: 0.8347 (tp30) cc_final: 0.7901 (tp30) REVERT: T 904 MET cc_start: 0.8241 (tmm) cc_final: 0.7236 (tmm) REVERT: U 237 MET cc_start: 0.8354 (pmm) cc_final: 0.6571 (ptm) REVERT: U 458 MET cc_start: 0.6680 (ttt) cc_final: 0.5607 (tpp) REVERT: U 477 MET cc_start: 0.9316 (mpp) cc_final: 0.8743 (mpp) REVERT: U 561 MET cc_start: 0.8327 (mmp) cc_final: 0.8007 (mmp) REVERT: U 576 LYS cc_start: 0.7637 (tppt) cc_final: 0.7224 (tppt) REVERT: U 592 MET cc_start: 0.8450 (mmt) cc_final: 0.8118 (mpp) REVERT: V 398 MET cc_start: 0.0086 (ttt) cc_final: -0.0187 (ttt) REVERT: V 477 MET cc_start: 0.9280 (pmm) cc_final: 0.9038 (pmm) REVERT: V 504 MET cc_start: 0.4513 (tpt) cc_final: 0.4256 (mmm) REVERT: V 506 GLN cc_start: 0.7029 (mm-40) cc_final: 0.6057 (tp-100) REVERT: V 599 MET cc_start: 0.8574 (mmm) cc_final: 0.8269 (mmt) REVERT: W 76 MET cc_start: 0.3721 (pmm) cc_final: 0.3221 (pmm) REVERT: Y 59 MET cc_start: 0.1613 (mmp) cc_final: 0.0931 (tmm) REVERT: 1 40 TYR cc_start: 0.8983 (t80) cc_final: 0.8712 (t80) REVERT: 3 147 PRO cc_start: 0.8560 (OUTLIER) cc_final: 0.8324 (Cg_endo) REVERT: 3 228 ILE cc_start: 0.6050 (pt) cc_final: 0.5760 (pt) REVERT: 4 54 ASP cc_start: 0.8234 (p0) cc_final: 0.7853 (p0) REVERT: 4 711 MET cc_start: 0.8087 (ttp) cc_final: 0.7878 (tmm) REVERT: 4 904 MET cc_start: 0.8025 (tmm) cc_final: 0.7210 (tmm) REVERT: 5 269 ARG cc_start: 0.6176 (ttm170) cc_final: 0.3126 (ttp80) REVERT: 5 325 HIS cc_start: 0.8095 (t70) cc_final: 0.7843 (t70) REVERT: 5 396 VAL cc_start: 0.5347 (m) cc_final: 0.5131 (m) REVERT: 5 477 MET cc_start: 0.9272 (mpp) cc_final: 0.8513 (mpp) REVERT: 5 481 MET cc_start: 0.8778 (mpp) cc_final: 0.8504 (mpp) REVERT: 5 504 MET cc_start: 0.6470 (tpp) cc_final: 0.6117 (tpp) REVERT: 5 561 MET cc_start: 0.8138 (mmp) cc_final: 0.7931 (mmp) REVERT: 5 576 LYS cc_start: 0.7510 (tppt) cc_final: 0.7193 (tppt) REVERT: 5 599 MET cc_start: 0.8440 (mmm) cc_final: 0.8235 (mmm) REVERT: 6 422 MET cc_start: 0.7217 (ppp) cc_final: 0.6978 (ppp) REVERT: 6 458 MET cc_start: 0.6780 (ttp) cc_final: 0.6554 (ttt) REVERT: 6 477 MET cc_start: 0.8987 (pmm) cc_final: 0.8678 (pmm) REVERT: 6 481 MET cc_start: 0.9189 (mmm) cc_final: 0.8915 (mmt) REVERT: 6 506 GLN cc_start: 0.6578 (mm110) cc_final: 0.5742 (tp-100) REVERT: 6 599 MET cc_start: 0.8364 (mmp) cc_final: 0.7757 (mmm) REVERT: 7 76 MET cc_start: 0.4026 (pmm) cc_final: 0.3742 (pmm) REVERT: 9 17 TYR cc_start: 0.6444 (t80) cc_final: 0.5047 (m-10) REVERT: 9 59 MET cc_start: 0.1420 (tpt) cc_final: 0.1170 (tmm) REVERT: c 40 TYR cc_start: 0.8888 (t80) cc_final: 0.8671 (t80) REVERT: f 55 GLU cc_start: 0.8344 (tp30) cc_final: 0.7882 (tp30) REVERT: f 904 MET cc_start: 0.8152 (tmm) cc_final: 0.7367 (tmm) REVERT: f 929 ARG cc_start: 0.6850 (ttt180) cc_final: 0.5634 (tmm-80) REVERT: f 996 THR cc_start: 0.8341 (p) cc_final: 0.8059 (p) REVERT: g 43 TYR cc_start: 0.7433 (m-10) cc_final: 0.6516 (m-10) REVERT: g 48 LEU cc_start: 0.8658 (tp) cc_final: 0.7891 (tp) REVERT: g 237 MET cc_start: 0.8169 (pmm) cc_final: 0.6526 (ptm) REVERT: g 269 ARG cc_start: 0.3556 (tpp-160) cc_final: 0.2816 (tpp-160) REVERT: g 561 MET cc_start: 0.8229 (mmp) cc_final: 0.8006 (mmp) REVERT: g 576 LYS cc_start: 0.7409 (tppt) cc_final: 0.7037 (tppt) REVERT: g 592 MET cc_start: 0.8422 (mmt) cc_final: 0.8106 (mpp) REVERT: g 614 MET cc_start: 0.6847 (ptt) cc_final: 0.6613 (ptt) REVERT: h 48 LEU cc_start: 0.8034 (tp) cc_final: 0.7798 (tp) REVERT: h 382 TYR cc_start: 0.4483 (t80) cc_final: 0.3839 (t80) REVERT: h 481 MET cc_start: 0.9357 (mmm) cc_final: 0.9054 (mmp) REVERT: h 504 MET cc_start: 0.4772 (tpt) cc_final: 0.4357 (mmm) REVERT: i 95 MET cc_start: 0.5344 (mmp) cc_final: 0.4970 (tpp) REVERT: k 59 MET cc_start: 0.2111 (tmm) cc_final: 0.1891 (tmm) REVERT: n 40 TYR cc_start: 0.8969 (t80) cc_final: 0.8740 (t80) REVERT: p 201 TRP cc_start: 0.8557 (m100) cc_final: 0.7834 (m100) REVERT: q 55 GLU cc_start: 0.8347 (tp30) cc_final: 0.7903 (tp30) REVERT: q 904 MET cc_start: 0.8241 (tmm) cc_final: 0.7238 (tmm) REVERT: r 237 MET cc_start: 0.8354 (pmm) cc_final: 0.6570 (ptm) REVERT: r 458 MET cc_start: 0.6674 (ttt) cc_final: 0.5620 (tpp) REVERT: r 477 MET cc_start: 0.9315 (mpp) cc_final: 0.8746 (mpp) REVERT: r 561 MET cc_start: 0.8331 (mmp) cc_final: 0.8007 (mmp) REVERT: r 576 LYS cc_start: 0.7638 (tppt) cc_final: 0.7226 (tppt) REVERT: r 592 MET cc_start: 0.8453 (mmt) cc_final: 0.8118 (mpp) REVERT: s 398 MET cc_start: 0.0080 (ttt) cc_final: -0.0193 (ttt) REVERT: s 477 MET cc_start: 0.9281 (pmm) cc_final: 0.9041 (pmm) REVERT: s 504 MET cc_start: 0.4505 (tpt) cc_final: 0.4249 (mmm) REVERT: s 506 GLN cc_start: 0.7026 (mm-40) cc_final: 0.6054 (tp-100) REVERT: s 599 MET cc_start: 0.8571 (mmm) cc_final: 0.8267 (mmt) REVERT: t 76 MET cc_start: 0.3726 (pmm) cc_final: 0.3223 (pmm) REVERT: v 59 MET cc_start: 0.1610 (mmp) cc_final: 0.0929 (tmm) REVERT: y 40 TYR cc_start: 0.8983 (t80) cc_final: 0.8713 (t80) REVERT: AA 147 PRO cc_start: 0.8555 (OUTLIER) cc_final: 0.8321 (Cg_endo) REVERT: AA 228 ILE cc_start: 0.6064 (pt) cc_final: 0.5837 (pt) REVERT: AB 54 ASP cc_start: 0.8235 (p0) cc_final: 0.7853 (p0) REVERT: AB 711 MET cc_start: 0.8085 (ttp) cc_final: 0.7877 (tmm) REVERT: AB 904 MET cc_start: 0.8062 (tmm) cc_final: 0.7229 (tmm) REVERT: AB 929 ARG cc_start: 0.5700 (ttm170) cc_final: 0.5431 (ttm-80) REVERT: AC 269 ARG cc_start: 0.6171 (ttm170) cc_final: 0.3123 (ttp80) REVERT: AC 325 HIS cc_start: 0.8091 (t70) cc_final: 0.7842 (t70) REVERT: AC 396 VAL cc_start: 0.5342 (m) cc_final: 0.5131 (m) REVERT: AC 458 MET cc_start: 0.6448 (ttt) cc_final: 0.5971 (tpp) REVERT: AC 477 MET cc_start: 0.9273 (mpp) cc_final: 0.8512 (mpp) REVERT: AC 481 MET cc_start: 0.8780 (mpp) cc_final: 0.8504 (mpp) REVERT: AC 504 MET cc_start: 0.6469 (tpp) cc_final: 0.6118 (tpp) REVERT: AC 561 MET cc_start: 0.8136 (mmp) cc_final: 0.7933 (mmp) REVERT: AC 576 LYS cc_start: 0.7509 (tppt) cc_final: 0.7172 (tppt) REVERT: AC 599 MET cc_start: 0.8441 (mmm) cc_final: 0.8236 (mmm) REVERT: AD 31 MET cc_start: 0.2522 (ttt) cc_final: 0.0512 (tpt) REVERT: AD 398 MET cc_start: 0.1981 (ttm) cc_final: 0.1691 (ttt) REVERT: AD 422 MET cc_start: 0.7209 (ppp) cc_final: 0.6967 (ppp) REVERT: AD 477 MET cc_start: 0.9013 (pmm) cc_final: 0.8650 (pmm) REVERT: AD 481 MET cc_start: 0.9196 (mmm) cc_final: 0.8919 (mmt) REVERT: AD 506 GLN cc_start: 0.6580 (mm110) cc_final: 0.5744 (tp-100) REVERT: AD 599 MET cc_start: 0.8365 (mmp) cc_final: 0.7757 (mmm) outliers start: 7 outliers final: 1 residues processed: 1123 average time/residue: 1.2053 time to fit residues: 2417.1527 Evaluate side-chains 878 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 875 time to evaluate : 12.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1992 optimal weight: 3.9990 chunk 232 optimal weight: 5.9990 chunk 1177 optimal weight: 8.9990 chunk 1509 optimal weight: 7.9990 chunk 1169 optimal weight: 1.9990 chunk 1739 optimal weight: 9.9990 chunk 1154 optimal weight: 5.9990 chunk 2058 optimal weight: 7.9990 chunk 1288 optimal weight: 9.9990 chunk 1255 optimal weight: 3.9990 chunk 950 optimal weight: 8.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 GLN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN D 13 ASN D 17 GLN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 499 GLN ** J 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 325 HIS J 371 ASN ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 44 ASN ** N 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 7 GLN O 13 ASN O 17 GLN ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 196 ASN ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 499 GLN ** V 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 371 ASN ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 486 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 564 GLN ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 30 GLN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 13 ASN Z 17 GLN ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 11 ASN ** 3 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 777 HIS ** 4 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 499 GLN ** 5 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 316 HIS 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 486 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 44 ASN a 13 ASN a 17 GLN ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 499 GLN ** g 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 325 HIS h 371 ASN ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 44 ASN ** k 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 7 GLN l 13 ASN l 17 GLN ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 499 GLN ** s 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 371 ASN ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 486 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 564 GLN ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 30 GLN ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 13 ASN w 17 GLN ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 11 ASN ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 777 HIS ** AB 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 499 GLN ** AC 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 606 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 316 HIS AD 371 ASN ** AD 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 474 HIS ** AD 486 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6953 moved from start: 0.6375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 1.734 157260 Z= 0.928 Angle : 0.873 23.092 211500 Z= 0.461 Chirality : 0.052 0.630 20772 Planarity : 0.007 0.171 29310 Dihedral : 6.207 48.732 23100 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 33.11 Ramachandran Plot: Outliers : 0.68 % Allowed : 12.84 % Favored : 86.47 % Rotamer: Outliers : 0.01 % Allowed : 2.82 % Favored : 97.17 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 1.00 % Twisted General : 0.15 % 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: -2.63 (0.05), residues: 21372 helix: -0.32 (0.06), residues: 6294 sheet: -1.63 (0.09), residues: 2850 loop : -2.69 (0.05), residues: 12228 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP x 41 HIS 0.024 0.004 HIS U 225 PHE 0.065 0.003 PHE b 18 TYR 0.053 0.003 TYR 0 40 ARG 0.015 0.001 ARG s 639 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1023 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1021 time to evaluate : 13.230 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.3412 (pmm) cc_final: 0.3046 (pmm) REVERT: A 99 MET cc_start: 0.0525 (tpp) cc_final: 0.0092 (tpp) REVERT: C 59 MET cc_start: 0.1646 (tpt) cc_final: 0.1381 (tmm) REVERT: F 40 TYR cc_start: 0.8867 (t80) cc_final: 0.8636 (t80) REVERT: G 904 MET cc_start: 0.8201 (tmm) cc_final: 0.7083 (tmm) REVERT: G 929 ARG cc_start: 0.7170 (ttt180) cc_final: 0.5641 (tmm-80) REVERT: G 979 TYR cc_start: 0.8746 (p90) cc_final: 0.8534 (p90) REVERT: K 43 TYR cc_start: 0.8274 (m-10) cc_final: 0.7670 (m-10) REVERT: K 237 MET cc_start: 0.8271 (pmm) cc_final: 0.7000 (ptm) REVERT: K 300 ASP cc_start: 0.6731 (p0) cc_final: 0.6520 (p0) REVERT: K 438 MET cc_start: 0.8006 (mmp) cc_final: 0.7726 (mmm) REVERT: K 458 MET cc_start: 0.6975 (ttm) cc_final: 0.6405 (ttm) REVERT: K 477 MET cc_start: 0.9205 (mpp) cc_final: 0.8699 (mpp) REVERT: K 481 MET cc_start: 0.8758 (mpp) cc_final: 0.8438 (mpp) REVERT: K 561 MET cc_start: 0.8083 (mmp) cc_final: 0.7741 (mmp) REVERT: K 592 MET cc_start: 0.8462 (mmt) cc_final: 0.8022 (mpp) REVERT: J 481 MET cc_start: 0.9368 (mmm) cc_final: 0.9099 (mmm) REVERT: J 504 MET cc_start: 0.5124 (tpt) cc_final: 0.4463 (mmm) REVERT: L 99 MET cc_start: 0.0957 (mmp) cc_final: 0.0610 (tpp) REVERT: N 59 MET cc_start: 0.2380 (tmm) cc_final: 0.2175 (tmm) REVERT: Q 40 TYR cc_start: 0.9017 (t80) cc_final: 0.8758 (t80) REVERT: T 28 PHE cc_start: 0.7207 (t80) cc_final: 0.6944 (t80) REVERT: T 55 GLU cc_start: 0.8316 (tp30) cc_final: 0.7852 (tp30) REVERT: T 711 MET cc_start: 0.8409 (ttp) cc_final: 0.8194 (ppp) REVERT: T 904 MET cc_start: 0.8230 (tmm) cc_final: 0.7331 (tmm) REVERT: U 237 MET cc_start: 0.8475 (pmm) cc_final: 0.7135 (ptm) REVERT: U 477 MET cc_start: 0.9235 (mpp) cc_final: 0.8615 (mpp) REVERT: U 561 MET cc_start: 0.8445 (mmp) cc_final: 0.7911 (mmp) REVERT: U 576 LYS cc_start: 0.7781 (tppt) cc_final: 0.7351 (tppt) REVERT: U 592 MET cc_start: 0.8328 (mmt) cc_final: 0.7802 (mpp) REVERT: U 649 ASN cc_start: 0.5752 (m110) cc_final: 0.4885 (m110) REVERT: V 458 MET cc_start: 0.6215 (ttt) cc_final: 0.5369 (ttt) REVERT: V 477 MET cc_start: 0.9288 (pmm) cc_final: 0.8992 (pmm) REVERT: V 504 MET cc_start: 0.5032 (tpt) cc_final: 0.4769 (mmm) REVERT: V 506 GLN cc_start: 0.7195 (mm-40) cc_final: 0.6109 (tp-100) REVERT: V 599 MET cc_start: 0.8707 (mmm) cc_final: 0.8487 (mmt) REVERT: W 33 LEU cc_start: 0.8599 (mt) cc_final: 0.8053 (tt) REVERT: Y 17 TYR cc_start: 0.6019 (t80) cc_final: 0.5053 (m-80) REVERT: Y 59 MET cc_start: 0.2180 (mmp) cc_final: 0.1557 (tmm) REVERT: 1 40 TYR cc_start: 0.9040 (t80) cc_final: 0.8793 (t80) REVERT: 3 80 MET cc_start: 0.8481 (ttp) cc_final: 0.8196 (ttp) REVERT: 4 54 ASP cc_start: 0.8482 (p0) cc_final: 0.8234 (p0) REVERT: 4 711 MET cc_start: 0.8156 (ttp) cc_final: 0.7737 (tmm) REVERT: 4 904 MET cc_start: 0.8164 (tmm) cc_final: 0.6822 (tmm) REVERT: 5 325 HIS cc_start: 0.8221 (t70) cc_final: 0.7973 (t70) REVERT: 5 477 MET cc_start: 0.9208 (mpp) cc_final: 0.8317 (mpp) REVERT: 5 481 MET cc_start: 0.8831 (mpp) cc_final: 0.8494 (mpp) REVERT: 5 561 MET cc_start: 0.8346 (mmp) cc_final: 0.8013 (mmp) REVERT: 5 576 LYS cc_start: 0.7333 (tppt) cc_final: 0.6941 (tppt) REVERT: 5 599 MET cc_start: 0.8605 (mmm) cc_final: 0.8394 (mmm) REVERT: 6 31 MET cc_start: 0.1975 (ttt) cc_final: 0.1572 (ttt) REVERT: 6 354 ASP cc_start: 0.8366 (m-30) cc_final: 0.7462 (m-30) REVERT: 6 467 MET cc_start: 0.8835 (tpp) cc_final: 0.8561 (tpp) REVERT: 6 504 MET cc_start: 0.4077 (tpt) cc_final: 0.3851 (tpt) REVERT: 6 506 GLN cc_start: 0.6568 (mm110) cc_final: 0.6318 (mm110) REVERT: 6 599 MET cc_start: 0.8456 (mmp) cc_final: 0.7892 (mmm) REVERT: 7 76 MET cc_start: 0.3412 (pmm) cc_final: 0.3050 (pmm) REVERT: 7 99 MET cc_start: 0.0525 (tpp) cc_final: 0.0090 (tpp) REVERT: 9 59 MET cc_start: 0.1649 (tpt) cc_final: 0.1382 (tmm) REVERT: c 40 TYR cc_start: 0.8886 (t80) cc_final: 0.8641 (t80) REVERT: f 55 GLU cc_start: 0.8555 (tp30) cc_final: 0.8005 (tp30) REVERT: f 904 MET cc_start: 0.8198 (tmm) cc_final: 0.7084 (tmm) REVERT: f 929 ARG cc_start: 0.7171 (ttt180) cc_final: 0.5639 (tmm-80) REVERT: f 979 TYR cc_start: 0.8781 (p90) cc_final: 0.8558 (p90) REVERT: g 237 MET cc_start: 0.8266 (pmm) cc_final: 0.6998 (ptm) REVERT: g 269 ARG cc_start: 0.5078 (tpp-160) cc_final: 0.3252 (tpp-160) REVERT: g 300 ASP cc_start: 0.6734 (p0) cc_final: 0.6522 (p0) REVERT: g 458 MET cc_start: 0.6685 (ttm) cc_final: 0.6324 (ttm) REVERT: g 477 MET cc_start: 0.9190 (mpp) cc_final: 0.8825 (mpp) REVERT: g 481 MET cc_start: 0.8760 (mpp) cc_final: 0.8443 (mpp) REVERT: g 561 MET cc_start: 0.8096 (mmp) cc_final: 0.7753 (mmp) REVERT: g 592 MET cc_start: 0.8462 (mmt) cc_final: 0.8023 (mpp) REVERT: h 481 MET cc_start: 0.9369 (mmm) cc_final: 0.9100 (mmm) REVERT: h 504 MET cc_start: 0.5121 (tpt) cc_final: 0.4466 (mmm) REVERT: i 99 MET cc_start: 0.0956 (mmp) cc_final: 0.0608 (tpp) REVERT: k 59 MET cc_start: 0.2382 (tmm) cc_final: 0.2177 (tmm) REVERT: n 40 TYR cc_start: 0.9017 (t80) cc_final: 0.8759 (t80) REVERT: q 28 PHE cc_start: 0.7209 (t80) cc_final: 0.6944 (t80) REVERT: q 55 GLU cc_start: 0.8316 (tp30) cc_final: 0.7852 (tp30) REVERT: q 711 MET cc_start: 0.8408 (ttp) cc_final: 0.8194 (ppp) REVERT: q 904 MET cc_start: 0.8228 (tmm) cc_final: 0.7329 (tmm) REVERT: r 237 MET cc_start: 0.8473 (pmm) cc_final: 0.7134 (ptm) REVERT: r 477 MET cc_start: 0.9235 (mpp) cc_final: 0.8611 (mpp) REVERT: r 561 MET cc_start: 0.8451 (mmp) cc_final: 0.7908 (mmp) REVERT: r 576 LYS cc_start: 0.7781 (tppt) cc_final: 0.7351 (tppt) REVERT: r 592 MET cc_start: 0.8328 (mmt) cc_final: 0.7801 (mpp) REVERT: r 649 ASN cc_start: 0.5754 (m110) cc_final: 0.4885 (m110) REVERT: s 322 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7083 (tp30) REVERT: s 458 MET cc_start: 0.6217 (ttt) cc_final: 0.5377 (ttt) REVERT: s 477 MET cc_start: 0.9290 (pmm) cc_final: 0.8995 (pmm) REVERT: s 504 MET cc_start: 0.5028 (tpt) cc_final: 0.4764 (mmm) REVERT: s 506 GLN cc_start: 0.7196 (mm-40) cc_final: 0.6109 (tp-100) REVERT: s 599 MET cc_start: 0.8704 (mmm) cc_final: 0.8488 (mmt) REVERT: t 33 LEU cc_start: 0.8599 (mt) cc_final: 0.8053 (tt) REVERT: v 17 TYR cc_start: 0.6017 (t80) cc_final: 0.5052 (m-80) REVERT: v 59 MET cc_start: 0.2184 (mmp) cc_final: 0.1560 (tmm) REVERT: y 40 TYR cc_start: 0.9038 (t80) cc_final: 0.8791 (t80) REVERT: AB 54 ASP cc_start: 0.8482 (p0) cc_final: 0.8235 (p0) REVERT: AB 711 MET cc_start: 0.8159 (ttp) cc_final: 0.7737 (tmm) REVERT: AB 904 MET cc_start: 0.8167 (tmm) cc_final: 0.6828 (tmm) REVERT: AC 325 HIS cc_start: 0.8215 (t70) cc_final: 0.7971 (t70) REVERT: AC 477 MET cc_start: 0.9208 (mpp) cc_final: 0.8311 (mpp) REVERT: AC 481 MET cc_start: 0.8839 (mpp) cc_final: 0.8497 (mpp) REVERT: AC 561 MET cc_start: 0.8345 (mmp) cc_final: 0.8014 (mmp) REVERT: AC 576 LYS cc_start: 0.7330 (tppt) cc_final: 0.6938 (tppt) REVERT: AC 599 MET cc_start: 0.8605 (mmm) cc_final: 0.8394 (mmm) REVERT: AD 33 VAL cc_start: 0.8287 (t) cc_final: 0.8021 (t) REVERT: AD 48 LEU cc_start: 0.8174 (tp) cc_final: 0.7934 (tp) REVERT: AD 354 ASP cc_start: 0.8393 (m-30) cc_final: 0.7500 (m-30) REVERT: AD 398 MET cc_start: 0.2042 (ttm) cc_final: 0.1654 (ttt) REVERT: AD 504 MET cc_start: 0.4075 (tpt) cc_final: 0.3846 (tpt) REVERT: AD 506 GLN cc_start: 0.6573 (mm110) cc_final: 0.6323 (mm110) REVERT: AD 599 MET cc_start: 0.8457 (mmp) cc_final: 0.7892 (mmm) outliers start: 2 outliers final: 2 residues processed: 1023 average time/residue: 1.2074 time to fit residues: 2204.9194 Evaluate side-chains 874 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 872 time to evaluate : 12.978 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1273 optimal weight: 9.9990 chunk 822 optimal weight: 0.9990 chunk 1229 optimal weight: 3.9990 chunk 620 optimal weight: 8.9990 chunk 404 optimal weight: 10.0000 chunk 398 optimal weight: 50.0000 chunk 1308 optimal weight: 3.9990 chunk 1402 optimal weight: 2.9990 chunk 1017 optimal weight: 4.9990 chunk 191 optimal weight: 6.9990 chunk 1618 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 GLN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 548 GLN K 649 ASN J 26 GLN ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN ** J 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 548 GLN V 26 GLN ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 39 GLN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 69 ASN ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 548 GLN ** 6 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 219 GLN ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 69 ASN ** g 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 548 GLN g 649 ASN h 26 GLN ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN ** h 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 219 GLN ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 548 GLN s 26 GLN ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 548 GLN ** AD 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN AD 401 GLN AD 506 GLN ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6952 moved from start: 0.6791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 1.734 157260 Z= 0.891 Angle : 0.815 26.146 211500 Z= 0.426 Chirality : 0.051 0.550 20772 Planarity : 0.006 0.186 29310 Dihedral : 6.185 44.894 23100 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 29.29 Ramachandran Plot: Outliers : 0.68 % Allowed : 12.04 % Favored : 87.28 % Rotamer: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.80 % Twisted General : 0.19 % 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 (0.05), residues: 21372 helix: -0.34 (0.06), residues: 6258 sheet: -1.61 (0.09), residues: 2676 loop : -2.65 (0.05), residues: 12438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRPAB 786 HIS 0.035 0.003 HIS 4 974 PHE 0.059 0.002 PHE P 18 TYR 0.044 0.002 TYR J 43 ARG 0.022 0.001 ARG I 26 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1046 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1046 time to evaluate : 11.750 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 76 MET cc_start: 0.3487 (pmm) cc_final: 0.3255 (pmm) REVERT: A 99 MET cc_start: 0.0876 (tpp) cc_final: 0.0558 (tpp) REVERT: C 95 MET cc_start: 0.5224 (mtm) cc_final: 0.4931 (mtp) REVERT: F 40 TYR cc_start: 0.8747 (t80) cc_final: 0.8512 (t80) REVERT: G 55 GLU cc_start: 0.8635 (tp30) cc_final: 0.8058 (tp30) REVERT: G 904 MET cc_start: 0.8294 (tmm) cc_final: 0.6936 (tmm) REVERT: G 929 ARG cc_start: 0.7181 (ttt180) cc_final: 0.5745 (tmm-80) REVERT: G 979 TYR cc_start: 0.8724 (p90) cc_final: 0.8510 (p90) REVERT: K 237 MET cc_start: 0.8426 (pmm) cc_final: 0.7012 (ptm) REVERT: K 300 ASP cc_start: 0.6581 (p0) cc_final: 0.6359 (p0) REVERT: K 396 VAL cc_start: 0.7550 (m) cc_final: 0.7316 (m) REVERT: K 477 MET cc_start: 0.9248 (mpp) cc_final: 0.8797 (mpp) REVERT: K 481 MET cc_start: 0.8718 (mpp) cc_final: 0.8449 (mpp) REVERT: K 561 MET cc_start: 0.7990 (mmp) cc_final: 0.7716 (mmp) REVERT: K 576 LYS cc_start: 0.7502 (tppt) cc_final: 0.7123 (tppt) REVERT: K 592 MET cc_start: 0.8536 (mmt) cc_final: 0.8156 (mpp) REVERT: K 614 MET cc_start: 0.7028 (ptt) cc_final: 0.6791 (ptt) REVERT: J 354 ASP cc_start: 0.8259 (m-30) cc_final: 0.7824 (m-30) REVERT: J 458 MET cc_start: 0.5577 (ttt) cc_final: 0.5117 (ttt) REVERT: J 477 MET cc_start: 0.9044 (pmm) cc_final: 0.8729 (pmm) REVERT: J 481 MET cc_start: 0.9392 (mmm) cc_final: 0.9091 (mmm) REVERT: J 504 MET cc_start: 0.4886 (tpt) cc_final: 0.4454 (mmm) REVERT: J 506 GLN cc_start: 0.8271 (mp-120) cc_final: 0.8023 (mm-40) REVERT: N 59 MET cc_start: 0.2522 (tmm) cc_final: 0.2262 (tmm) REVERT: Q 40 TYR cc_start: 0.8961 (t80) cc_final: 0.8694 (t80) REVERT: S 84 LYS cc_start: 0.8898 (tmmt) cc_final: 0.8661 (mmtm) REVERT: S 211 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8023 (tt0) REVERT: T 55 GLU cc_start: 0.8590 (tp30) cc_final: 0.8097 (tp30) REVERT: T 711 MET cc_start: 0.8477 (ttp) cc_final: 0.8266 (ppp) REVERT: T 834 GLU cc_start: 0.8353 (mm-30) cc_final: 0.7553 (mp0) REVERT: U 193 GLN cc_start: 0.6129 (tp-100) cc_final: 0.4377 (pm20) REVERT: U 237 MET cc_start: 0.8086 (pmm) cc_final: 0.7037 (ptm) REVERT: U 396 VAL cc_start: 0.7777 (m) cc_final: 0.7504 (m) REVERT: U 405 ASP cc_start: 0.7188 (p0) cc_final: 0.6941 (p0) REVERT: U 477 MET cc_start: 0.9369 (mpp) cc_final: 0.8861 (mpp) REVERT: U 561 MET cc_start: 0.8331 (mmp) cc_final: 0.8042 (mmp) REVERT: U 576 LYS cc_start: 0.7742 (tppt) cc_final: 0.7352 (tppt) REVERT: U 592 MET cc_start: 0.8393 (mmt) cc_final: 0.7911 (mpp) REVERT: V 506 GLN cc_start: 0.7378 (mm-40) cc_final: 0.6320 (tp-100) REVERT: W 59 MET cc_start: 0.6211 (ppp) cc_final: 0.5999 (ppp) REVERT: Y 59 MET cc_start: 0.2071 (mmp) cc_final: 0.1553 (tmm) REVERT: 1 40 TYR cc_start: 0.9028 (t80) cc_final: 0.8758 (t80) REVERT: 3 80 MET cc_start: 0.8529 (ttp) cc_final: 0.8294 (ttp) REVERT: 4 54 ASP cc_start: 0.8454 (p0) cc_final: 0.8247 (p0) REVERT: 4 711 MET cc_start: 0.8143 (ttp) cc_final: 0.7773 (tmm) REVERT: 4 834 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7819 (pm20) REVERT: 4 904 MET cc_start: 0.8134 (tmm) cc_final: 0.6665 (tmm) REVERT: 5 325 HIS cc_start: 0.8104 (t70) cc_final: 0.7893 (t70) REVERT: 5 374 ARG cc_start: 0.8191 (ttt180) cc_final: 0.7981 (ttt180) REVERT: 5 405 ASP cc_start: 0.6294 (p0) cc_final: 0.5997 (p0) REVERT: 5 477 MET cc_start: 0.9177 (mpp) cc_final: 0.8474 (mpp) REVERT: 5 481 MET cc_start: 0.8912 (mpp) cc_final: 0.8614 (mpp) REVERT: 5 561 MET cc_start: 0.8263 (mmp) cc_final: 0.7937 (mmp) REVERT: 5 576 LYS cc_start: 0.7430 (tppt) cc_final: 0.7081 (tppt) REVERT: 5 599 MET cc_start: 0.8617 (mmm) cc_final: 0.8406 (mmm) REVERT: 6 354 ASP cc_start: 0.8458 (m-30) cc_final: 0.7642 (m-30) REVERT: 6 382 TYR cc_start: 0.5455 (t80) cc_final: 0.5210 (t80) REVERT: 6 467 MET cc_start: 0.8824 (tpp) cc_final: 0.8607 (tpp) REVERT: 6 477 MET cc_start: 0.9114 (pmm) cc_final: 0.8658 (pmm) REVERT: 6 481 MET cc_start: 0.9155 (mmm) cc_final: 0.8917 (mmt) REVERT: 6 504 MET cc_start: 0.4304 (tpt) cc_final: 0.3865 (mmm) REVERT: 6 506 GLN cc_start: 0.6655 (mm110) cc_final: 0.6417 (mm110) REVERT: 6 599 MET cc_start: 0.8457 (mmp) cc_final: 0.7932 (mmm) REVERT: 7 76 MET cc_start: 0.3488 (pmm) cc_final: 0.3254 (pmm) REVERT: 7 99 MET cc_start: 0.0879 (tpp) cc_final: 0.0557 (tpp) REVERT: 9 95 MET cc_start: 0.5222 (mtm) cc_final: 0.4928 (mtp) REVERT: c 40 TYR cc_start: 0.8799 (t80) cc_final: 0.8548 (t80) REVERT: f 55 GLU cc_start: 0.8633 (tp30) cc_final: 0.8059 (tp30) REVERT: f 904 MET cc_start: 0.8291 (tmm) cc_final: 0.6938 (tmm) REVERT: f 929 ARG cc_start: 0.7182 (ttt180) cc_final: 0.5748 (tmm-80) REVERT: f 979 TYR cc_start: 0.8723 (p90) cc_final: 0.8479 (p90) REVERT: g 237 MET cc_start: 0.8427 (pmm) cc_final: 0.7011 (ptm) REVERT: g 300 ASP cc_start: 0.6581 (p0) cc_final: 0.6358 (p0) REVERT: g 396 VAL cc_start: 0.7542 (m) cc_final: 0.7297 (m) REVERT: g 477 MET cc_start: 0.9209 (mpp) cc_final: 0.8751 (mpp) REVERT: g 481 MET cc_start: 0.8716 (mpp) cc_final: 0.8447 (mpp) REVERT: g 561 MET cc_start: 0.7998 (mmp) cc_final: 0.7690 (mmp) REVERT: g 576 LYS cc_start: 0.7506 (tppt) cc_final: 0.7128 (tppt) REVERT: g 592 MET cc_start: 0.8537 (mmt) cc_final: 0.8156 (mpp) REVERT: g 614 MET cc_start: 0.7030 (ptt) cc_final: 0.6791 (ptt) REVERT: h 354 ASP cc_start: 0.8262 (m-30) cc_final: 0.7828 (m-30) REVERT: h 458 MET cc_start: 0.5569 (ttt) cc_final: 0.5114 (ttt) REVERT: h 477 MET cc_start: 0.9039 (pmm) cc_final: 0.8724 (pmm) REVERT: h 481 MET cc_start: 0.9393 (mmm) cc_final: 0.9093 (mmm) REVERT: h 504 MET cc_start: 0.4887 (tpt) cc_final: 0.4453 (mmm) REVERT: h 506 GLN cc_start: 0.8270 (mp-120) cc_final: 0.8019 (mm-40) REVERT: k 59 MET cc_start: 0.2523 (tmm) cc_final: 0.2262 (tmm) REVERT: n 40 TYR cc_start: 0.8960 (t80) cc_final: 0.8695 (t80) REVERT: p 211 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8019 (tt0) REVERT: p 228 ILE cc_start: 0.6247 (pt) cc_final: 0.5849 (pt) REVERT: q 55 GLU cc_start: 0.8589 (tp30) cc_final: 0.8096 (tp30) REVERT: q 711 MET cc_start: 0.8476 (ttp) cc_final: 0.8266 (ppp) REVERT: q 834 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7555 (mp0) REVERT: r 193 GLN cc_start: 0.6134 (tp-100) cc_final: 0.4384 (pm20) REVERT: r 237 MET cc_start: 0.8081 (pmm) cc_final: 0.7035 (ptm) REVERT: r 396 VAL cc_start: 0.7786 (m) cc_final: 0.7512 (m) REVERT: r 405 ASP cc_start: 0.7150 (p0) cc_final: 0.6907 (p0) REVERT: r 477 MET cc_start: 0.9369 (mpp) cc_final: 0.8862 (mpp) REVERT: r 561 MET cc_start: 0.8339 (mmp) cc_final: 0.8046 (mmp) REVERT: r 576 LYS cc_start: 0.7742 (tppt) cc_final: 0.7353 (tppt) REVERT: r 592 MET cc_start: 0.8394 (mmt) cc_final: 0.7911 (mpp) REVERT: s 322 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7155 (tp30) REVERT: s 506 GLN cc_start: 0.7378 (mm-40) cc_final: 0.6322 (tp-100) REVERT: t 59 MET cc_start: 0.6213 (ppp) cc_final: 0.5998 (ppp) REVERT: v 59 MET cc_start: 0.2072 (mmp) cc_final: 0.1553 (tmm) REVERT: y 40 TYR cc_start: 0.9027 (t80) cc_final: 0.8757 (t80) REVERT: AA 210 ASP cc_start: 0.9223 (m-30) cc_final: 0.9001 (m-30) REVERT: AB 54 ASP cc_start: 0.8453 (p0) cc_final: 0.8246 (p0) REVERT: AB 711 MET cc_start: 0.8147 (ttp) cc_final: 0.7775 (tmm) REVERT: AB 834 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7819 (pm20) REVERT: AB 904 MET cc_start: 0.8145 (tmm) cc_final: 0.6685 (tmm) REVERT: AC 325 HIS cc_start: 0.8101 (t70) cc_final: 0.7892 (t70) REVERT: AC 374 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7102 (mtt-85) REVERT: AC 405 ASP cc_start: 0.6275 (p0) cc_final: 0.6008 (p0) REVERT: AC 477 MET cc_start: 0.9165 (mpp) cc_final: 0.8471 (mpp) REVERT: AC 481 MET cc_start: 0.8913 (mpp) cc_final: 0.8616 (mpp) REVERT: AC 561 MET cc_start: 0.8262 (mmp) cc_final: 0.7933 (mmp) REVERT: AC 576 LYS cc_start: 0.7423 (tppt) cc_final: 0.7069 (tppt) REVERT: AC 599 MET cc_start: 0.8617 (mmm) cc_final: 0.8407 (mmm) REVERT: AD 397 GLU cc_start: 0.5931 (tt0) cc_final: 0.5334 (tm-30) REVERT: AD 398 MET cc_start: 0.1569 (ttm) cc_final: 0.1302 (ttt) REVERT: AD 477 MET cc_start: 0.9135 (pmm) cc_final: 0.8723 (pmm) REVERT: AD 481 MET cc_start: 0.9153 (mmm) cc_final: 0.8921 (mmt) REVERT: AD 504 MET cc_start: 0.4301 (tpt) cc_final: 0.3855 (mmm) REVERT: AD 599 MET cc_start: 0.8458 (mmp) cc_final: 0.7932 (mmm) outliers start: 0 outliers final: 0 residues processed: 1046 average time/residue: 1.2124 time to fit residues: 2263.2700 Evaluate side-chains 879 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 879 time to evaluate : 12.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1872 optimal weight: 6.9990 chunk 1972 optimal weight: 5.9990 chunk 1799 optimal weight: 40.0000 chunk 1918 optimal weight: 0.9990 chunk 1971 optimal weight: 10.0000 chunk 1154 optimal weight: 0.9980 chunk 835 optimal weight: 0.9990 chunk 1506 optimal weight: 0.8980 chunk 588 optimal weight: 5.9990 chunk 1733 optimal weight: 0.8980 chunk 1814 optimal weight: 7.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN ** H 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 69 ASN ** K 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 GLN ** J 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN J 401 GLN ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 740 ASN ** T 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 368 ASN ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 740 ASN ** 4 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 926 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 26 GLN ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 506 GLN ** 6 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 11 ASN ** e 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 221 GLN ** h 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN h 401 GLN ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 44 ASN ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 368 ASN ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 740 ASN ** AB 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AC 69 ASN ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 26 GLN ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 132 ASN ** AD 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6883 moved from start: 0.6832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.730 157260 Z= 0.863 Angle : 0.777 23.606 211500 Z= 0.401 Chirality : 0.050 0.563 20772 Planarity : 0.006 0.354 29310 Dihedral : 5.942 54.008 23100 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 24.79 Ramachandran Plot: Outliers : 0.67 % Allowed : 11.18 % Favored : 88.15 % Rotamer: Outliers : 0.01 % Allowed : 0.82 % Favored : 99.17 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.80 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.05), residues: 21372 helix: -0.17 (0.06), residues: 6318 sheet: -1.60 (0.09), residues: 2844 loop : -2.59 (0.05), residues: 12210 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.003 TRPAB 786 HIS 0.019 0.002 HIS K 225 PHE 0.095 0.002 PHE 0 18 TYR 0.035 0.002 TYR V 372 ARG 0.023 0.001 ARG g 269 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1086 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1084 time to evaluate : 13.314 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 40 TYR cc_start: 0.8744 (t80) cc_final: 0.8513 (t80) REVERT: H 228 ILE cc_start: 0.5446 (pt) cc_final: 0.5080 (pt) REVERT: G 55 GLU cc_start: 0.8593 (tp30) cc_final: 0.7996 (tp30) REVERT: G 904 MET cc_start: 0.8283 (tmm) cc_final: 0.7389 (tmm) REVERT: G 929 ARG cc_start: 0.7092 (ttt180) cc_final: 0.5730 (tmm-80) REVERT: G 996 THR cc_start: 0.8240 (p) cc_final: 0.7861 (p) REVERT: K 237 MET cc_start: 0.8307 (pmm) cc_final: 0.6754 (ptm) REVERT: K 300 ASP cc_start: 0.6226 (p0) cc_final: 0.6014 (p0) REVERT: K 396 VAL cc_start: 0.7885 (m) cc_final: 0.7584 (m) REVERT: K 477 MET cc_start: 0.9259 (mpp) cc_final: 0.8752 (mpp) REVERT: K 481 MET cc_start: 0.8706 (mpp) cc_final: 0.8459 (mpp) REVERT: K 561 MET cc_start: 0.7946 (mmp) cc_final: 0.7590 (mmp) REVERT: K 576 LYS cc_start: 0.7326 (tppt) cc_final: 0.6981 (tppt) REVERT: K 592 MET cc_start: 0.8529 (mmt) cc_final: 0.8166 (mpp) REVERT: J 422 MET cc_start: 0.7741 (ppp) cc_final: 0.7311 (ppp) REVERT: J 477 MET cc_start: 0.8988 (pmm) cc_final: 0.8694 (pmm) REVERT: J 481 MET cc_start: 0.9326 (mmm) cc_final: 0.9082 (mmm) REVERT: J 504 MET cc_start: 0.4662 (tpt) cc_final: 0.4262 (mmm) REVERT: N 59 MET cc_start: 0.2498 (tmm) cc_final: 0.2259 (tmm) REVERT: Q 40 TYR cc_start: 0.8895 (t80) cc_final: 0.8664 (t80) REVERT: S 211 GLU cc_start: 0.8661 (mt-10) cc_final: 0.8122 (tt0) REVERT: S 228 ILE cc_start: 0.6381 (pt) cc_final: 0.5983 (pt) REVERT: T 55 GLU cc_start: 0.8544 (tp30) cc_final: 0.8063 (tp30) REVERT: T 834 GLU cc_start: 0.8442 (mm-30) cc_final: 0.7648 (mp0) REVERT: T 904 MET cc_start: 0.8249 (tmm) cc_final: 0.6961 (tmm) REVERT: T 979 TYR cc_start: 0.8879 (p90) cc_final: 0.8547 (p90) REVERT: U 193 GLN cc_start: 0.6150 (tp-100) cc_final: 0.4394 (pm20) REVERT: U 237 MET cc_start: 0.8029 (pmm) cc_final: 0.6943 (ptm) REVERT: U 396 VAL cc_start: 0.7752 (m) cc_final: 0.7521 (m) REVERT: U 458 MET cc_start: 0.7471 (ttm) cc_final: 0.7047 (ttm) REVERT: U 477 MET cc_start: 0.9217 (mpp) cc_final: 0.8493 (mpp) REVERT: U 481 MET cc_start: 0.8895 (mpp) cc_final: 0.8534 (mpp) REVERT: U 576 LYS cc_start: 0.7541 (tppt) cc_final: 0.7182 (tppt) REVERT: U 592 MET cc_start: 0.8478 (mmt) cc_final: 0.8182 (mpp) REVERT: V 397 GLU cc_start: 0.5984 (tt0) cc_final: 0.5363 (mt-10) REVERT: V 467 MET cc_start: 0.8512 (ttm) cc_final: 0.8243 (tpp) REVERT: V 506 GLN cc_start: 0.7266 (mm-40) cc_final: 0.6327 (tp-100) REVERT: W 6 ASN cc_start: 0.7085 (t0) cc_final: 0.6825 (t0) REVERT: W 33 LEU cc_start: 0.8565 (mt) cc_final: 0.8062 (tt) REVERT: W 76 MET cc_start: 0.3842 (pmm) cc_final: 0.3620 (pmm) REVERT: Y 17 TYR cc_start: 0.6488 (t80) cc_final: 0.5716 (m-80) REVERT: Y 59 MET cc_start: 0.2100 (mmp) cc_final: 0.1642 (tmm) REVERT: 1 40 TYR cc_start: 0.9034 (t80) cc_final: 0.8707 (t80) REVERT: 3 210 ASP cc_start: 0.9167 (m-30) cc_final: 0.8944 (m-30) REVERT: 4 54 ASP cc_start: 0.8442 (p0) cc_final: 0.8210 (p0) REVERT: 4 711 MET cc_start: 0.8127 (ttp) cc_final: 0.7697 (tmm) REVERT: 4 834 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7851 (pm20) REVERT: 4 904 MET cc_start: 0.8143 (tmm) cc_final: 0.6719 (tmm) REVERT: 5 325 HIS cc_start: 0.7961 (t70) cc_final: 0.7751 (t70) REVERT: 5 374 ARG cc_start: 0.8213 (ttt180) cc_final: 0.7204 (mtt-85) REVERT: 5 397 GLU cc_start: 0.6500 (tt0) cc_final: 0.6142 (tt0) REVERT: 5 477 MET cc_start: 0.9344 (mpp) cc_final: 0.8575 (mpp) REVERT: 5 481 MET cc_start: 0.8889 (mpp) cc_final: 0.8596 (mpp) REVERT: 5 561 MET cc_start: 0.8115 (mmp) cc_final: 0.7888 (mmp) REVERT: 5 576 LYS cc_start: 0.7361 (tppt) cc_final: 0.7091 (tppt) REVERT: 5 599 MET cc_start: 0.8776 (mmm) cc_final: 0.8546 (mmm) REVERT: 6 237 MET cc_start: 0.7638 (mtp) cc_final: 0.6470 (ttp) REVERT: 6 354 ASP cc_start: 0.8188 (m-30) cc_final: 0.7472 (m-30) REVERT: 6 382 TYR cc_start: 0.4345 (t80) cc_final: 0.3718 (t80) REVERT: 6 422 MET cc_start: 0.7568 (ppp) cc_final: 0.7229 (ppp) REVERT: 6 477 MET cc_start: 0.9087 (pmm) cc_final: 0.8609 (pmm) REVERT: 6 481 MET cc_start: 0.9144 (mmm) cc_final: 0.8923 (mmt) REVERT: 6 506 GLN cc_start: 0.6533 (mm-40) cc_final: 0.5388 (tp-100) REVERT: 6 599 MET cc_start: 0.8409 (mmp) cc_final: 0.7934 (mmm) REVERT: c 40 TYR cc_start: 0.8794 (t80) cc_final: 0.8553 (t80) REVERT: e 228 ILE cc_start: 0.5457 (pt) cc_final: 0.5088 (pt) REVERT: f 55 GLU cc_start: 0.8594 (tp30) cc_final: 0.7998 (tp30) REVERT: f 904 MET cc_start: 0.8288 (tmm) cc_final: 0.7394 (tmm) REVERT: f 929 ARG cc_start: 0.7100 (ttt180) cc_final: 0.5734 (tmm-80) REVERT: f 996 THR cc_start: 0.8239 (p) cc_final: 0.7861 (p) REVERT: g 237 MET cc_start: 0.8305 (pmm) cc_final: 0.6748 (ptm) REVERT: g 300 ASP cc_start: 0.6224 (p0) cc_final: 0.6014 (p0) REVERT: g 396 VAL cc_start: 0.7649 (m) cc_final: 0.7362 (m) REVERT: g 397 GLU cc_start: 0.6475 (tt0) cc_final: 0.6239 (tt0) REVERT: g 477 MET cc_start: 0.9209 (mpp) cc_final: 0.8750 (mpp) REVERT: g 481 MET cc_start: 0.8744 (mpp) cc_final: 0.8495 (mpp) REVERT: g 561 MET cc_start: 0.7975 (mmp) cc_final: 0.7743 (mmp) REVERT: g 576 LYS cc_start: 0.7332 (tppt) cc_final: 0.6983 (tppt) REVERT: g 592 MET cc_start: 0.8531 (mmt) cc_final: 0.8168 (mpp) REVERT: h 422 MET cc_start: 0.7740 (ppp) cc_final: 0.7312 (ppp) REVERT: h 477 MET cc_start: 0.8984 (pmm) cc_final: 0.8693 (pmm) REVERT: h 481 MET cc_start: 0.9351 (mmm) cc_final: 0.9117 (mmm) REVERT: h 504 MET cc_start: 0.4659 (tpt) cc_final: 0.4260 (mmm) REVERT: k 59 MET cc_start: 0.2499 (tmm) cc_final: 0.2260 (tmm) REVERT: n 40 TYR cc_start: 0.8895 (t80) cc_final: 0.8664 (t80) REVERT: p 84 LYS cc_start: 0.8652 (tmmt) cc_final: 0.8434 (mmtp) REVERT: p 211 GLU cc_start: 0.8661 (mt-10) cc_final: 0.8120 (tt0) REVERT: p 228 ILE cc_start: 0.6281 (pt) cc_final: 0.5918 (pt) REVERT: q 55 GLU cc_start: 0.8545 (tp30) cc_final: 0.8064 (tp30) REVERT: q 834 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7648 (mp0) REVERT: q 904 MET cc_start: 0.8244 (tmm) cc_final: 0.6955 (tmm) REVERT: q 979 TYR cc_start: 0.8880 (p90) cc_final: 0.8544 (p90) REVERT: r 193 GLN cc_start: 0.6151 (tp-100) cc_final: 0.4400 (pm20) REVERT: r 237 MET cc_start: 0.8026 (pmm) cc_final: 0.6938 (ptm) REVERT: r 396 VAL cc_start: 0.7741 (m) cc_final: 0.7527 (m) REVERT: r 458 MET cc_start: 0.7422 (ttm) cc_final: 0.6981 (ttm) REVERT: r 477 MET cc_start: 0.9217 (mpp) cc_final: 0.8494 (mpp) REVERT: r 481 MET cc_start: 0.8900 (mpp) cc_final: 0.8538 (mpp) REVERT: r 576 LYS cc_start: 0.7539 (tppt) cc_final: 0.7180 (tppt) REVERT: r 592 MET cc_start: 0.8474 (mmt) cc_final: 0.8183 (mpp) REVERT: s 322 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7059 (tp30) REVERT: s 397 GLU cc_start: 0.6010 (tt0) cc_final: 0.5623 (mt-10) REVERT: s 506 GLN cc_start: 0.7267 (mm-40) cc_final: 0.6328 (tp-100) REVERT: t 6 ASN cc_start: 0.7085 (t0) cc_final: 0.6825 (t0) REVERT: t 33 LEU cc_start: 0.8563 (mt) cc_final: 0.8059 (tt) REVERT: t 76 MET cc_start: 0.3843 (pmm) cc_final: 0.3623 (pmm) REVERT: v 17 TYR cc_start: 0.6481 (t80) cc_final: 0.5711 (m-80) REVERT: v 59 MET cc_start: 0.2102 (mmp) cc_final: 0.1642 (tmm) REVERT: y 40 TYR cc_start: 0.9034 (t80) cc_final: 0.8707 (t80) REVERT: AA 81 MET cc_start: 0.8556 (ptm) cc_final: 0.8316 (ttp) REVERT: AA 210 ASP cc_start: 0.9160 (m-30) cc_final: 0.8944 (m-30) REVERT: AB 28 PHE cc_start: 0.7040 (t80) cc_final: 0.6766 (t80) REVERT: AB 54 ASP cc_start: 0.8444 (p0) cc_final: 0.8213 (p0) REVERT: AB 711 MET cc_start: 0.8130 (ttp) cc_final: 0.7697 (tmm) REVERT: AB 761 MET cc_start: 0.7334 (ppp) cc_final: 0.6951 (ppp) REVERT: AB 834 GLU cc_start: 0.8323 (mm-30) cc_final: 0.7851 (pm20) REVERT: AB 904 MET cc_start: 0.8158 (tmm) cc_final: 0.7402 (tmm) REVERT: AC 325 HIS cc_start: 0.7959 (t70) cc_final: 0.7753 (t70) REVERT: AC 374 ARG cc_start: 0.8138 (ttt180) cc_final: 0.7294 (mtt-85) REVERT: AC 477 MET cc_start: 0.9343 (mpp) cc_final: 0.8571 (mpp) REVERT: AC 481 MET cc_start: 0.8891 (mpp) cc_final: 0.8601 (mpp) REVERT: AC 561 MET cc_start: 0.8117 (mmp) cc_final: 0.7886 (mmp) REVERT: AC 576 LYS cc_start: 0.7356 (tppt) cc_final: 0.7081 (tppt) REVERT: AC 599 MET cc_start: 0.8775 (mmm) cc_final: 0.8543 (mmm) REVERT: AD 43 TYR cc_start: 0.8431 (m-10) cc_final: 0.8214 (m-10) REVERT: AD 48 LEU cc_start: 0.8138 (tt) cc_final: 0.7811 (tp) REVERT: AD 237 MET cc_start: 0.7643 (mtp) cc_final: 0.6468 (ttp) REVERT: AD 354 ASP cc_start: 0.8475 (m-30) cc_final: 0.7212 (m-30) REVERT: AD 397 GLU cc_start: 0.5396 (tt0) cc_final: 0.5013 (tt0) REVERT: AD 422 MET cc_start: 0.7501 (ppp) cc_final: 0.7150 (ppp) REVERT: AD 458 MET cc_start: 0.6403 (ttt) cc_final: 0.6198 (ttt) REVERT: AD 477 MET cc_start: 0.9095 (pmm) cc_final: 0.8629 (pmm) REVERT: AD 481 MET cc_start: 0.9145 (mmm) cc_final: 0.8925 (mmt) REVERT: AD 504 MET cc_start: 0.3850 (tpt) cc_final: 0.3645 (mmm) REVERT: AD 506 GLN cc_start: 0.6255 (mm110) cc_final: 0.5496 (tp-100) REVERT: AD 599 MET cc_start: 0.8412 (mmp) cc_final: 0.7934 (mmm) outliers start: 2 outliers final: 0 residues processed: 1086 average time/residue: 1.2290 time to fit residues: 2386.8230 Evaluate side-chains 897 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 897 time to evaluate : 12.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1911 optimal weight: 9.9990 chunk 1259 optimal weight: 8.9990 chunk 2028 optimal weight: 6.9990 chunk 1238 optimal weight: 40.0000 chunk 962 optimal weight: 4.9990 chunk 1410 optimal weight: 1.9990 chunk 2128 optimal weight: 0.8980 chunk 1958 optimal weight: 7.9990 chunk 1694 optimal weight: 0.6980 chunk 175 optimal weight: 40.0000 chunk 1308 optimal weight: 0.7980 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 44 ASN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 649 ASN ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 564 GLN ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 44 ASN ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 926 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 270 GLN ** g 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 649 ASN ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 564 GLN ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 44 ASN ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 44 ASN ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 564 GLN ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6917 moved from start: 0.7044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.730 157260 Z= 0.871 Angle : 0.768 23.468 211500 Z= 0.400 Chirality : 0.050 0.627 20772 Planarity : 0.006 0.177 29310 Dihedral : 5.907 57.529 23100 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 26.46 Ramachandran Plot: Outliers : 0.59 % Allowed : 11.89 % Favored : 87.51 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.70 % Twisted General : 0.15 % 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: -2.45 (0.06), residues: 21372 helix: -0.12 (0.06), residues: 6336 sheet: -1.54 (0.09), residues: 2916 loop : -2.61 (0.05), residues: 12120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP 4 920 HIS 0.015 0.002 HIS r 225 PHE 0.085 0.002 PHE x 18 TYR 0.044 0.002 TYR U 372 ARG 0.014 0.001 ARG d 26 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 42744 Ramachandran restraints generated. 21372 Oldfield, 0 Emsley, 21372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1048 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1048 time to evaluate : 13.267 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 95 MET cc_start: 0.5103 (mtm) cc_final: 0.4831 (mtp) REVERT: F 40 TYR cc_start: 0.8745 (t80) cc_final: 0.8516 (t80) REVERT: G 904 MET cc_start: 0.8276 (tmm) cc_final: 0.7351 (tmm) REVERT: G 929 ARG cc_start: 0.7219 (ttt180) cc_final: 0.5613 (tmm-80) REVERT: K 237 MET cc_start: 0.8332 (pmm) cc_final: 0.6813 (ptm) REVERT: K 396 VAL cc_start: 0.8138 (m) cc_final: 0.7854 (m) REVERT: K 397 GLU cc_start: 0.6525 (tt0) cc_final: 0.6323 (tt0) REVERT: K 458 MET cc_start: 0.6632 (ptm) cc_final: 0.6039 (ptm) REVERT: K 477 MET cc_start: 0.9251 (mpp) cc_final: 0.8745 (mpp) REVERT: K 481 MET cc_start: 0.8778 (mpp) cc_final: 0.8526 (mpp) REVERT: K 576 LYS cc_start: 0.7367 (tppt) cc_final: 0.7050 (tppt) REVERT: K 592 MET cc_start: 0.8542 (mmt) cc_final: 0.8190 (mpp) REVERT: J 422 MET cc_start: 0.7817 (ppp) cc_final: 0.7242 (ppp) REVERT: J 458 MET cc_start: 0.6599 (ttp) cc_final: 0.6386 (ttt) REVERT: J 481 MET cc_start: 0.9388 (mmm) cc_final: 0.9175 (mmm) REVERT: J 504 MET cc_start: 0.4716 (tpt) cc_final: 0.4328 (mmm) REVERT: J 599 MET cc_start: 0.8580 (mmp) cc_final: 0.8054 (mmp) REVERT: N 59 MET cc_start: 0.2547 (tmm) cc_final: 0.2287 (tmm) REVERT: Q 40 TYR cc_start: 0.8852 (t80) cc_final: 0.8628 (t80) REVERT: S 210 ASP cc_start: 0.9252 (m-30) cc_final: 0.8939 (m-30) REVERT: S 211 GLU cc_start: 0.8850 (mt-10) cc_final: 0.8216 (mm-30) REVERT: S 228 ILE cc_start: 0.6276 (pt) cc_final: 0.5771 (pt) REVERT: T 834 GLU cc_start: 0.8379 (mm-30) cc_final: 0.7498 (mp0) REVERT: T 904 MET cc_start: 0.8240 (tmm) cc_final: 0.6971 (tmm) REVERT: U 43 TYR cc_start: 0.7546 (m-10) cc_final: 0.7284 (m-10) REVERT: U 107 ASN cc_start: 0.7883 (m-40) cc_final: 0.7544 (m110) REVERT: U 193 GLN cc_start: 0.6380 (tp-100) cc_final: 0.4565 (pm20) REVERT: U 237 MET cc_start: 0.8087 (pmm) cc_final: 0.7132 (ptm) REVERT: U 396 VAL cc_start: 0.7910 (m) cc_final: 0.7639 (m) REVERT: U 405 ASP cc_start: 0.7098 (p0) cc_final: 0.6850 (p0) REVERT: U 458 MET cc_start: 0.7390 (ttm) cc_final: 0.6887 (ttm) REVERT: U 477 MET cc_start: 0.9144 (mpp) cc_final: 0.8430 (mpp) REVERT: U 576 LYS cc_start: 0.7532 (tppt) cc_final: 0.7273 (tppt) REVERT: U 592 MET cc_start: 0.8495 (mmt) cc_final: 0.8199 (mpp) REVERT: V 237 MET cc_start: 0.7272 (mtp) cc_final: 0.7017 (ttp) REVERT: V 458 MET cc_start: 0.6452 (ttt) cc_final: 0.6012 (ttt) REVERT: V 467 MET cc_start: 0.8498 (ttm) cc_final: 0.8187 (tpp) REVERT: V 477 MET cc_start: 0.9240 (pmm) cc_final: 0.8981 (pmm) REVERT: V 599 MET cc_start: 0.8412 (mmm) cc_final: 0.7811 (mmm) REVERT: W 6 ASN cc_start: 0.7205 (t0) cc_final: 0.6954 (t0) REVERT: W 33 LEU cc_start: 0.8677 (mt) cc_final: 0.8162 (tt) REVERT: W 76 MET cc_start: 0.3871 (pmm) cc_final: 0.3333 (pmm) REVERT: Y 17 TYR cc_start: 0.6325 (t80) cc_final: 0.5453 (m-80) REVERT: Y 59 MET cc_start: 0.2513 (mmp) cc_final: 0.1796 (tmm) REVERT: 1 40 TYR cc_start: 0.8985 (t80) cc_final: 0.8679 (t80) REVERT: 3 80 MET cc_start: 0.7952 (ttp) cc_final: 0.7429 (ttp) REVERT: 3 81 MET cc_start: 0.8607 (ptm) cc_final: 0.7985 (ptm) REVERT: 3 210 ASP cc_start: 0.9158 (m-30) cc_final: 0.8948 (m-30) REVERT: 4 54 ASP cc_start: 0.8450 (p0) cc_final: 0.8248 (p0) REVERT: 4 711 MET cc_start: 0.8155 (ttp) cc_final: 0.7755 (tmm) REVERT: 4 761 MET cc_start: 0.7877 (ppp) cc_final: 0.7493 (ppp) REVERT: 4 834 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7840 (pm20) REVERT: 4 904 MET cc_start: 0.8149 (tmm) cc_final: 0.6724 (tmm) REVERT: 4 929 ARG cc_start: 0.7684 (ttt180) cc_final: 0.6638 (ttm170) REVERT: 5 43 TYR cc_start: 0.7749 (m-10) cc_final: 0.7467 (m-10) REVERT: 5 325 HIS cc_start: 0.7949 (t70) cc_final: 0.7744 (t70) REVERT: 5 374 ARG cc_start: 0.8119 (ttt180) cc_final: 0.7095 (mtt-85) REVERT: 5 397 GLU cc_start: 0.6614 (tt0) cc_final: 0.5994 (mt-10) REVERT: 5 477 MET cc_start: 0.9320 (mpp) cc_final: 0.8581 (mpp) REVERT: 5 481 MET cc_start: 0.8904 (mpp) cc_final: 0.8618 (mpp) REVERT: 5 561 MET cc_start: 0.8194 (mmp) cc_final: 0.7955 (mmp) REVERT: 5 576 LYS cc_start: 0.7312 (tppt) cc_final: 0.7014 (tppt) REVERT: 5 599 MET cc_start: 0.8726 (mmm) cc_final: 0.8494 (mmm) REVERT: 6 237 MET cc_start: 0.7947 (mtp) cc_final: 0.6873 (ttp) REVERT: 6 354 ASP cc_start: 0.8538 (m-30) cc_final: 0.7848 (m-30) REVERT: 6 397 GLU cc_start: 0.5896 (mt-10) cc_final: 0.5475 (mt-10) REVERT: 6 422 MET cc_start: 0.7637 (ppp) cc_final: 0.7145 (ppp) REVERT: 6 477 MET cc_start: 0.9092 (pmm) cc_final: 0.8606 (pmm) REVERT: 6 481 MET cc_start: 0.9130 (mmm) cc_final: 0.8923 (mmt) REVERT: 6 506 GLN cc_start: 0.6595 (mm-40) cc_final: 0.5362 (tp-100) REVERT: 6 599 MET cc_start: 0.8352 (mmp) cc_final: 0.7921 (mmm) REVERT: 9 95 MET cc_start: 0.5103 (mtm) cc_final: 0.4830 (mtp) REVERT: c 40 TYR cc_start: 0.8749 (t80) cc_final: 0.8514 (t80) REVERT: f 904 MET cc_start: 0.8274 (tmm) cc_final: 0.7352 (tmm) REVERT: f 929 ARG cc_start: 0.7222 (ttt180) cc_final: 0.5613 (tmm-80) REVERT: g 237 MET cc_start: 0.8328 (pmm) cc_final: 0.6810 (ptm) REVERT: g 325 HIS cc_start: 0.8219 (t70) cc_final: 0.8018 (t70) REVERT: g 396 VAL cc_start: 0.8051 (m) cc_final: 0.7740 (m) REVERT: g 458 MET cc_start: 0.6324 (ptm) cc_final: 0.5759 (ptm) REVERT: g 477 MET cc_start: 0.9327 (mpp) cc_final: 0.8698 (mpp) REVERT: g 481 MET cc_start: 0.8762 (mpp) cc_final: 0.8468 (mpp) REVERT: g 561 MET cc_start: 0.7934 (mmp) cc_final: 0.7702 (mmp) REVERT: g 576 LYS cc_start: 0.7370 (tppt) cc_final: 0.7055 (tppt) REVERT: g 592 MET cc_start: 0.8545 (mmt) cc_final: 0.8191 (mpp) REVERT: h 422 MET cc_start: 0.7808 (ppp) cc_final: 0.7241 (ppp) REVERT: h 458 MET cc_start: 0.6602 (ttp) cc_final: 0.6381 (ttt) REVERT: h 481 MET cc_start: 0.9392 (mmm) cc_final: 0.9180 (mmm) REVERT: h 504 MET cc_start: 0.4722 (tpt) cc_final: 0.4328 (mmm) REVERT: h 599 MET cc_start: 0.8581 (mmp) cc_final: 0.8057 (mmp) REVERT: k 59 MET cc_start: 0.2549 (tmm) cc_final: 0.2288 (tmm) REVERT: n 40 TYR cc_start: 0.8853 (t80) cc_final: 0.8630 (t80) REVERT: p 84 LYS cc_start: 0.8652 (tmmt) cc_final: 0.8428 (mmtp) REVERT: p 211 GLU cc_start: 0.8845 (mt-10) cc_final: 0.8514 (tt0) REVERT: p 228 ILE cc_start: 0.6503 (pt) cc_final: 0.6047 (pt) REVERT: q 834 GLU cc_start: 0.8373 (mm-30) cc_final: 0.7500 (mp0) REVERT: q 904 MET cc_start: 0.8238 (tmm) cc_final: 0.6967 (tmm) REVERT: r 43 TYR cc_start: 0.7543 (m-10) cc_final: 0.7280 (m-10) REVERT: r 107 ASN cc_start: 0.7893 (m-40) cc_final: 0.7542 (m110) REVERT: r 193 GLN cc_start: 0.6382 (tp-100) cc_final: 0.4572 (pm20) REVERT: r 237 MET cc_start: 0.8080 (pmm) cc_final: 0.7131 (ptm) REVERT: r 396 VAL cc_start: 0.7993 (m) cc_final: 0.7730 (m) REVERT: r 405 ASP cc_start: 0.7089 (p0) cc_final: 0.6841 (p0) REVERT: r 458 MET cc_start: 0.7390 (ttm) cc_final: 0.6894 (ttm) REVERT: r 477 MET cc_start: 0.9145 (mpp) cc_final: 0.8429 (mpp) REVERT: r 576 LYS cc_start: 0.7530 (tppt) cc_final: 0.7270 (tppt) REVERT: r 592 MET cc_start: 0.8492 (mmt) cc_final: 0.8202 (mpp) REVERT: s 237 MET cc_start: 0.7326 (mtp) cc_final: 0.7035 (ttp) REVERT: s 322 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7094 (tp30) REVERT: s 398 MET cc_start: 0.0386 (ttt) cc_final: 0.0152 (ttt) REVERT: s 458 MET cc_start: 0.6455 (ttt) cc_final: 0.6041 (ttt) REVERT: s 477 MET cc_start: 0.9234 (pmm) cc_final: 0.8978 (pmm) REVERT: s 599 MET cc_start: 0.8380 (mmm) cc_final: 0.7768 (mmm) REVERT: t 6 ASN cc_start: 0.7206 (t0) cc_final: 0.6954 (t0) REVERT: t 33 LEU cc_start: 0.8676 (mt) cc_final: 0.8162 (tt) REVERT: t 76 MET cc_start: 0.3871 (pmm) cc_final: 0.3335 (pmm) REVERT: v 17 TYR cc_start: 0.6324 (t80) cc_final: 0.5455 (m-80) REVERT: v 59 MET cc_start: 0.2512 (mmp) cc_final: 0.1797 (tmm) REVERT: y 40 TYR cc_start: 0.8986 (t80) cc_final: 0.8679 (t80) REVERT: AA 80 MET cc_start: 0.7846 (ttp) cc_final: 0.7569 (ttp) REVERT: AA 81 MET cc_start: 0.8560 (ptm) cc_final: 0.8340 (ttp) REVERT: AA 210 ASP cc_start: 0.9191 (m-30) cc_final: 0.8973 (m-30) REVERT: AB 28 PHE cc_start: 0.7128 (t80) cc_final: 0.6896 (t80) REVERT: AB 54 ASP cc_start: 0.8453 (p0) cc_final: 0.8252 (p0) REVERT: AB 711 MET cc_start: 0.8157 (ttp) cc_final: 0.7756 (tmm) REVERT: AB 761 MET cc_start: 0.7370 (ppp) cc_final: 0.6994 (ppp) REVERT: AB 834 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7838 (pm20) REVERT: AB 904 MET cc_start: 0.8171 (tmm) cc_final: 0.6724 (tmm) REVERT: AC 43 TYR cc_start: 0.7736 (m-10) cc_final: 0.7454 (m-10) REVERT: AC 374 ARG cc_start: 0.8187 (ttt180) cc_final: 0.7259 (mtt-85) REVERT: AC 397 GLU cc_start: 0.6501 (tt0) cc_final: 0.6098 (mt-10) REVERT: AC 458 MET cc_start: 0.7858 (ttm) cc_final: 0.6914 (ttm) REVERT: AC 477 MET cc_start: 0.9325 (mpp) cc_final: 0.8597 (mpp) REVERT: AC 481 MET cc_start: 0.8906 (mpp) cc_final: 0.8615 (mpp) REVERT: AC 561 MET cc_start: 0.8191 (mmp) cc_final: 0.7947 (mmp) REVERT: AC 576 LYS cc_start: 0.7313 (tppt) cc_final: 0.7013 (tppt) REVERT: AC 599 MET cc_start: 0.8725 (mmm) cc_final: 0.8496 (mmm) REVERT: AD 33 VAL cc_start: 0.8221 (t) cc_final: 0.7862 (t) REVERT: AD 48 LEU cc_start: 0.8210 (tt) cc_final: 0.7923 (tp) REVERT: AD 237 MET cc_start: 0.7944 (mtp) cc_final: 0.6869 (ttp) REVERT: AD 354 ASP cc_start: 0.8420 (m-30) cc_final: 0.7210 (m-30) REVERT: AD 397 GLU cc_start: 0.5683 (tt0) cc_final: 0.5062 (tt0) REVERT: AD 422 MET cc_start: 0.7654 (ppp) cc_final: 0.7146 (ppp) REVERT: AD 477 MET cc_start: 0.9096 (pmm) cc_final: 0.8612 (pmm) REVERT: AD 481 MET cc_start: 0.9131 (mmm) cc_final: 0.8923 (mmt) REVERT: AD 506 GLN cc_start: 0.6259 (mm110) cc_final: 0.5480 (tp-100) REVERT: AD 599 MET cc_start: 0.8355 (mmp) cc_final: 0.7918 (mmm) outliers start: 0 outliers final: 0 residues processed: 1048 average time/residue: 1.2174 time to fit residues: 2283.9212 Evaluate side-chains 882 residues out of total 18630 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 882 time to evaluate : 13.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 2136 random chunks: chunk 1039 optimal weight: 1.9990 chunk 1345 optimal weight: 2.9990 chunk 1805 optimal weight: 30.0000 chunk 519 optimal weight: 50.0000 chunk 1562 optimal weight: 2.9990 chunk 250 optimal weight: 4.9990 chunk 470 optimal weight: 4.9990 chunk 1697 optimal weight: 2.9990 chunk 710 optimal weight: 10.0000 chunk 1742 optimal weight: 10.0000 chunk 214 optimal weight: 4.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 39 GLN ** B 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 30 GLN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 26 GLN ** K 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 371 ASN ** J 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 511 GLN J 519 GLN ** J 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 39 GLN ** M 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 76 ASN ** T 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 926 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 608 GLN ** 6 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 132 ASN ** 6 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 371 ASN ** 6 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 486 ASN ** 6 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 39 GLN ** 8 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 GLN ** c 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 924 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 26 GLN g 270 GLN ** g 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 410 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 371 ASN h 511 GLN h 519 GLN ** h 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 39 GLN j 39 GLN ** j 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 76 ASN ** q 740 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 779 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 471 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 974 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 608 GLN ** AD 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 371 ASN AD 486 ASN ** AD 548 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 575 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 621 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4069 r_free = 0.4069 target = 0.074605 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.060506 restraints weight = 1626958.449| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.060951 restraints weight = 1065215.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.060951 restraints weight = 811777.454| |-----------------------------------------------------------------------------| r_work (final): 0.3698 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7219 moved from start: 0.7657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 1.731 157260 Z= 0.893 Angle : 0.816 23.555 211500 Z= 0.429 Chirality : 0.052 0.759 20772 Planarity : 0.006 0.090 29310 Dihedral : 6.187 56.870 23100 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 30.18 Ramachandran Plot: Outliers : 0.63 % Allowed : 13.12 % Favored : 86.25 % Rotamer: Outliers : 0.00 % Allowed : 0.59 % Favored : 99.41 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.09 % Twisted Proline : 0.90 % Twisted General : 0.15 % 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: -2.61 (0.05), residues: 21372 helix: -0.24 (0.06), residues: 6336 sheet: -1.61 (0.09), residues: 2844 loop : -2.71 (0.05), residues: 12192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.003 TRP 4 920 HIS 0.046 0.003 HIS T 974 PHE 0.096 0.003 PHE P 18 TYR 0.068 0.003 TYR V 43 ARG 0.020 0.001 ARG g 385 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 38562.67 seconds wall clock time: 676 minutes 11.28 seconds (40571.28 seconds total)