Starting phenix.real_space_refine on Mon Mar 18 15:01:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rod_24592/03_2024/7rod_24592.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.027 sd= 0.101 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 406 5.16 5 C 93989 2.51 5 N 20503 2.21 5 O 24360 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AZ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AZ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A7 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BM PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BM PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BY PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BY PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BZ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BZ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B8 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CM PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CM PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CN PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CN PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CV PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CV PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CW PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CW PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CZ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CZ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C8 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DM PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DM PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DN PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DN PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DO PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DO PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DQ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DQ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DT PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DT PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DV PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DV PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DW PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DW PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DX PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DX PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DY PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DY PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DZ PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DZ PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D0 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D4 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D5 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D6 PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 139258 Number of models: 1 Model: "" Number of chains: 203 Chain: "B" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "E" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "F" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "G" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "H" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "I" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "J" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "K" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "L" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "M" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "N" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "O" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "P" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "R" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "S" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "T" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "U" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "V" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "W" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "X" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "a" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "b" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "c" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "d" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "e" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "f" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "g" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "h" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "i" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "j" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "k" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "l" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "m" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "n" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "o" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "p" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "r" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "s" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "t" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "u" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "v" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "w" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "x" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Time building chain proxies: 50.61, per 1000 atoms: 0.36 Number of scatterers: 139258 At special positions: 0 Unit cell: (317.9, 317.9, 182.6, 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 406 16.00 O 24360 8.00 N 20503 7.00 C 93989 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: 42.79 Conformation dependent library (CDL) restraints added in 18.9 seconds 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 34104 Finding SS restraints... Secondary structure from input PDB file: 406 helices and 0 sheets defined 87.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.59 Creating SS restraints... Processing helix chain 'A' and resid 9 through 42 Processing helix chain 'A' and resid 49 through 96 Proline residue: A 57 - end of helix Proline residue: A 70 - end of helix removed outlier: 4.123A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE A 96 " --> pdb=" O ILE A 92 " (cutoff:3.500A) Processing helix chain 'B' and resid 9 through 42 Processing helix chain 'B' and resid 49 through 96 Proline residue: B 57 - end of helix Proline residue: B 70 - end of helix removed outlier: 4.123A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE B 96 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 9 through 42 Processing helix chain 'C' and resid 49 through 96 Proline residue: C 57 - end of helix Proline residue: C 70 - end of helix removed outlier: 4.123A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE C 96 " --> pdb=" O ILE C 92 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 42 Processing helix chain 'D' and resid 49 through 96 Proline residue: D 57 - end of helix Proline residue: D 70 - end of helix removed outlier: 4.123A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE D 96 " --> pdb=" O ILE D 92 " (cutoff:3.500A) Processing helix chain 'E' and resid 9 through 42 Processing helix chain 'E' and resid 49 through 96 Proline residue: E 57 - end of helix Proline residue: E 70 - end of helix removed outlier: 4.123A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE E 96 " --> pdb=" O ILE E 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 9 through 42 Processing helix chain 'F' and resid 49 through 96 Proline residue: F 57 - end of helix Proline residue: F 70 - end of helix removed outlier: 4.123A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE F 96 " --> pdb=" O ILE F 92 " (cutoff:3.500A) Processing helix chain 'G' and resid 9 through 42 Processing helix chain 'G' and resid 49 through 96 Proline residue: G 57 - end of helix Proline residue: G 70 - end of helix removed outlier: 4.123A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE G 96 " --> pdb=" O ILE G 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 9 through 42 Processing helix chain 'H' and resid 49 through 96 Proline residue: H 57 - end of helix Proline residue: H 70 - end of helix removed outlier: 4.123A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE H 96 " --> pdb=" O ILE H 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 9 through 42 Processing helix chain 'I' and resid 49 through 96 Proline residue: I 57 - end of helix Proline residue: I 70 - end of helix removed outlier: 4.124A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE I 96 " --> pdb=" O ILE I 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 9 through 42 Processing helix chain 'J' and resid 49 through 96 Proline residue: J 57 - end of helix Proline residue: J 70 - end of helix removed outlier: 4.124A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE J 96 " --> pdb=" O ILE J 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 9 through 42 Processing helix chain 'K' and resid 49 through 96 Proline residue: K 57 - end of helix Proline residue: K 70 - end of helix removed outlier: 4.123A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHE K 96 " --> pdb=" O ILE K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 9 through 42 Processing helix chain 'L' and resid 49 through 96 Proline residue: L 57 - end of helix Proline residue: L 70 - end of helix removed outlier: 4.123A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE L 96 " --> pdb=" O ILE L 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 9 through 42 Processing helix chain 'M' and resid 49 through 96 Proline residue: M 57 - end of helix Proline residue: M 70 - end of helix removed outlier: 4.123A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE M 96 " --> pdb=" O ILE M 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 42 Processing helix chain 'N' and resid 49 through 96 Proline residue: N 57 - end of helix Proline residue: N 70 - end of helix removed outlier: 4.123A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE N 96 " --> pdb=" O ILE N 92 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 42 Processing helix chain 'O' and resid 49 through 96 Proline residue: O 57 - end of helix Proline residue: O 70 - end of helix removed outlier: 4.123A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE O 96 " --> pdb=" O ILE O 92 " (cutoff:3.500A) Processing helix chain 'P' and resid 9 through 42 Processing helix chain 'P' and resid 49 through 96 Proline residue: P 57 - end of helix Proline residue: P 70 - end of helix removed outlier: 4.123A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE P 96 " --> pdb=" O ILE P 92 " (cutoff:3.500A) Processing helix chain 'Q' and resid 9 through 42 Processing helix chain 'Q' and resid 49 through 96 Proline residue: Q 57 - end of helix Proline residue: Q 70 - end of helix removed outlier: 4.123A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE Q 96 " --> pdb=" O ILE Q 92 " (cutoff:3.500A) Processing helix chain 'R' and resid 9 through 42 Processing helix chain 'R' and resid 49 through 96 Proline residue: R 57 - end of helix Proline residue: R 70 - end of helix removed outlier: 4.123A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE R 96 " --> pdb=" O ILE R 92 " (cutoff:3.500A) Processing helix chain 'S' and resid 9 through 42 Processing helix chain 'S' and resid 49 through 96 Proline residue: S 57 - end of helix Proline residue: S 70 - end of helix removed outlier: 4.123A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHE S 96 " --> pdb=" O ILE S 92 " (cutoff:3.500A) Processing helix chain 'T' and resid 9 through 42 Processing helix chain 'T' and resid 49 through 96 Proline residue: T 57 - end of helix Proline residue: T 70 - end of helix removed outlier: 4.123A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE T 96 " --> pdb=" O ILE T 92 " (cutoff:3.500A) Processing helix chain 'U' and resid 9 through 42 Processing helix chain 'U' and resid 49 through 96 Proline residue: U 57 - end of helix Proline residue: U 70 - end of helix removed outlier: 4.123A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE U 96 " --> pdb=" O ILE U 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 9 through 42 Processing helix chain 'V' and resid 49 through 96 Proline residue: V 57 - end of helix Proline residue: V 70 - end of helix removed outlier: 4.123A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE V 96 " --> pdb=" O ILE V 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 9 through 42 Processing helix chain 'W' and resid 49 through 96 Proline residue: W 57 - end of helix Proline residue: W 70 - end of helix removed outlier: 4.123A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE W 96 " --> pdb=" O ILE W 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 9 through 42 Processing helix chain 'X' and resid 49 through 96 Proline residue: X 57 - end of helix Proline residue: X 70 - end of helix removed outlier: 4.123A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE X 96 " --> pdb=" O ILE X 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 42 Processing helix chain 'Y' and resid 49 through 96 Proline residue: Y 57 - end of helix Proline residue: Y 70 - end of helix removed outlier: 4.123A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE Y 96 " --> pdb=" O ILE Y 92 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 42 Processing helix chain 'Z' and resid 49 through 96 Proline residue: Z 57 - end of helix Proline residue: Z 70 - end of helix removed outlier: 4.123A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE Z 96 " --> pdb=" O ILE Z 92 " (cutoff:3.500A) Processing helix chain '0' and resid 9 through 42 Processing helix chain '0' and resid 49 through 96 Proline residue: 0 57 - end of helix Proline residue: 0 70 - end of helix removed outlier: 4.123A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE 0 96 " --> pdb=" O ILE 0 92 " (cutoff:3.500A) Processing helix chain '1' and resid 9 through 42 Processing helix chain '1' and resid 49 through 96 Proline residue: 1 57 - end of helix Proline residue: 1 70 - end of helix removed outlier: 4.123A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 1 96 " --> pdb=" O ILE 1 92 " (cutoff:3.500A) Processing helix chain '2' and resid 9 through 42 Processing helix chain '2' and resid 49 through 96 Proline residue: 2 57 - end of helix Proline residue: 2 70 - end of helix removed outlier: 4.123A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 2 96 " --> pdb=" O ILE 2 92 " (cutoff:3.500A) Processing helix chain '3' and resid 9 through 42 Processing helix chain '3' and resid 49 through 96 Proline residue: 3 57 - end of helix Proline residue: 3 70 - end of helix removed outlier: 4.123A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 3 96 " --> pdb=" O ILE 3 92 " (cutoff:3.500A) Processing helix chain '4' and resid 9 through 42 Processing helix chain '4' and resid 49 through 96 Proline residue: 4 57 - end of helix Proline residue: 4 70 - end of helix removed outlier: 4.123A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 4 96 " --> pdb=" O ILE 4 92 " (cutoff:3.500A) Processing helix chain '5' and resid 9 through 42 Processing helix chain '5' and resid 49 through 96 Proline residue: 5 57 - end of helix Proline residue: 5 70 - end of helix removed outlier: 4.123A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 5 96 " --> pdb=" O ILE 5 92 " (cutoff:3.500A) Processing helix chain '6' and resid 9 through 42 Processing helix chain '6' and resid 49 through 96 Proline residue: 6 57 - end of helix Proline residue: 6 70 - end of helix removed outlier: 4.123A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE 6 96 " --> pdb=" O ILE 6 92 " (cutoff:3.500A) Processing helix chain '7' and resid 9 through 42 Processing helix chain '7' and resid 49 through 96 Proline residue: 7 57 - end of helix Proline residue: 7 70 - end of helix removed outlier: 4.123A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 7 96 " --> pdb=" O ILE 7 92 " (cutoff:3.500A) Processing helix chain '8' and resid 9 through 42 Processing helix chain '8' and resid 49 through 96 Proline residue: 8 57 - end of helix Proline residue: 8 70 - end of helix removed outlier: 4.123A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 8 96 " --> pdb=" O ILE 8 92 " (cutoff:3.500A) Processing helix chain '9' and resid 9 through 42 Processing helix chain '9' and resid 49 through 96 Proline residue: 9 57 - end of helix Proline residue: 9 70 - end of helix removed outlier: 4.122A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE 9 96 " --> pdb=" O ILE 9 92 " (cutoff:3.500A) Processing helix chain 'a' and resid 9 through 42 Processing helix chain 'a' and resid 49 through 96 Proline residue: a 57 - end of helix Proline residue: a 70 - end of helix removed outlier: 4.123A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE a 96 " --> pdb=" O ILE a 92 " (cutoff:3.500A) Processing helix chain 'b' and resid 9 through 42 Processing helix chain 'b' and resid 49 through 96 Proline residue: b 57 - end of helix Proline residue: b 70 - end of helix removed outlier: 4.123A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE b 96 " --> pdb=" O ILE b 92 " (cutoff:3.500A) Processing helix chain 'c' and resid 9 through 42 Processing helix chain 'c' and resid 49 through 96 Proline residue: c 57 - end of helix Proline residue: c 70 - end of helix removed outlier: 4.123A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE c 96 " --> pdb=" O ILE c 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 42 Processing helix chain 'd' and resid 49 through 96 Proline residue: d 57 - end of helix Proline residue: d 70 - end of helix removed outlier: 4.123A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE d 96 " --> pdb=" O ILE d 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 9 through 42 Processing helix chain 'e' and resid 49 through 96 Proline residue: e 57 - end of helix Proline residue: e 70 - end of helix removed outlier: 4.124A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE e 96 " --> pdb=" O ILE e 92 " (cutoff:3.500A) Processing helix chain 'f' and resid 9 through 42 Processing helix chain 'f' and resid 49 through 96 Proline residue: f 57 - end of helix Proline residue: f 70 - end of helix removed outlier: 4.123A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE f 96 " --> pdb=" O ILE f 92 " (cutoff:3.500A) Processing helix chain 'g' and resid 9 through 42 Processing helix chain 'g' and resid 49 through 96 Proline residue: g 57 - end of helix Proline residue: g 70 - end of helix removed outlier: 4.123A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE g 96 " --> pdb=" O ILE g 92 " (cutoff:3.500A) Processing helix chain 'h' and resid 9 through 42 Processing helix chain 'h' and resid 49 through 96 Proline residue: h 57 - end of helix Proline residue: h 70 - end of helix removed outlier: 4.123A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE h 96 " --> pdb=" O ILE h 92 " (cutoff:3.500A) Processing helix chain 'i' and resid 9 through 42 Processing helix chain 'i' and resid 49 through 96 Proline residue: i 57 - end of helix Proline residue: i 70 - end of helix removed outlier: 4.123A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE i 96 " --> pdb=" O ILE i 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 42 Processing helix chain 'j' and resid 49 through 96 Proline residue: j 57 - end of helix Proline residue: j 70 - end of helix removed outlier: 4.123A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE j 96 " --> pdb=" O ILE j 92 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 42 Processing helix chain 'k' and resid 49 through 96 Proline residue: k 57 - end of helix Proline residue: k 70 - end of helix removed outlier: 4.123A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE k 96 " --> pdb=" O ILE k 92 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 42 Processing helix chain 'l' and resid 49 through 96 Proline residue: l 57 - end of helix Proline residue: l 70 - end of helix removed outlier: 4.123A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE l 96 " --> pdb=" O ILE l 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 42 Processing helix chain 'm' and resid 49 through 96 Proline residue: m 57 - end of helix Proline residue: m 70 - end of helix removed outlier: 4.123A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE m 96 " --> pdb=" O ILE m 92 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 42 Processing helix chain 'n' and resid 49 through 96 Proline residue: n 57 - end of helix Proline residue: n 70 - end of helix removed outlier: 4.123A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE n 96 " --> pdb=" O ILE n 92 " (cutoff:3.500A) Processing helix chain 'o' and resid 9 through 42 Processing helix chain 'o' and resid 49 through 96 Proline residue: o 57 - end of helix Proline residue: o 70 - end of helix removed outlier: 4.123A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE o 96 " --> pdb=" O ILE o 92 " (cutoff:3.500A) Processing helix chain 'p' and resid 9 through 42 Processing helix chain 'p' and resid 49 through 96 Proline residue: p 57 - end of helix Proline residue: p 70 - end of helix removed outlier: 4.123A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE p 96 " --> pdb=" O ILE p 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 9 through 42 Processing helix chain 'q' and resid 49 through 96 Proline residue: q 57 - end of helix Proline residue: q 70 - end of helix removed outlier: 4.123A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE q 96 " --> pdb=" O ILE q 92 " (cutoff:3.500A) Processing helix chain 'r' and resid 9 through 42 Processing helix chain 'r' and resid 49 through 96 Proline residue: r 57 - end of helix Proline residue: r 70 - end of helix removed outlier: 4.122A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE r 96 " --> pdb=" O ILE r 92 " (cutoff:3.500A) Processing helix chain 's' and resid 9 through 42 Processing helix chain 's' and resid 49 through 96 Proline residue: s 57 - end of helix Proline residue: s 70 - end of helix removed outlier: 4.123A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE s 96 " --> pdb=" O ILE s 92 " (cutoff:3.500A) Processing helix chain 't' and resid 9 through 42 Processing helix chain 't' and resid 49 through 96 Proline residue: t 57 - end of helix Proline residue: t 70 - end of helix removed outlier: 4.123A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE t 96 " --> pdb=" O ILE t 92 " (cutoff:3.500A) Processing helix chain 'u' and resid 9 through 42 Processing helix chain 'u' and resid 49 through 96 Proline residue: u 57 - end of helix Proline residue: u 70 - end of helix removed outlier: 4.123A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE u 96 " --> pdb=" O ILE u 92 " (cutoff:3.500A) Processing helix chain 'v' and resid 9 through 42 Processing helix chain 'v' and resid 49 through 96 Proline residue: v 57 - end of helix Proline residue: v 70 - end of helix removed outlier: 4.123A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE v 96 " --> pdb=" O ILE v 92 " (cutoff:3.500A) Processing helix chain 'w' and resid 9 through 42 Processing helix chain 'w' and resid 49 through 96 Proline residue: w 57 - end of helix Proline residue: w 70 - end of helix removed outlier: 4.123A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE w 96 " --> pdb=" O ILE w 92 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 42 Processing helix chain 'x' and resid 49 through 96 Proline residue: x 57 - end of helix Proline residue: x 70 - end of helix removed outlier: 4.122A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE x 96 " --> pdb=" O ILE x 92 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 42 Processing helix chain 'y' and resid 49 through 96 Proline residue: y 57 - end of helix Proline residue: y 70 - end of helix removed outlier: 4.123A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE y 96 " --> pdb=" O ILE y 92 " (cutoff:3.500A) Processing helix chain 'z' and resid 9 through 42 Processing helix chain 'z' and resid 49 through 96 Proline residue: z 57 - end of helix Proline residue: z 70 - end of helix removed outlier: 4.123A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE z 96 " --> pdb=" O ILE z 92 " (cutoff:3.500A) Processing helix chain 'AA' and resid 9 through 42 Processing helix chain 'AA' and resid 49 through 96 Proline residue: AA 57 - end of helix Proline residue: AA 70 - end of helix removed outlier: 4.123A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAA 96 " --> pdb=" O ILEAA 92 " (cutoff:3.500A) Processing helix chain 'AB' and resid 9 through 42 Processing helix chain 'AB' and resid 49 through 96 Proline residue: AB 57 - end of helix Proline residue: AB 70 - end of helix removed outlier: 4.123A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAB 96 " --> pdb=" O ILEAB 92 " (cutoff:3.500A) Processing helix chain 'AC' and resid 9 through 42 Processing helix chain 'AC' and resid 49 through 96 Proline residue: AC 57 - end of helix Proline residue: AC 70 - end of helix removed outlier: 4.123A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAC 96 " --> pdb=" O ILEAC 92 " (cutoff:3.500A) Processing helix chain 'AD' and resid 9 through 42 Processing helix chain 'AD' and resid 49 through 96 Proline residue: AD 57 - end of helix Proline residue: AD 70 - end of helix removed outlier: 4.123A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAD 96 " --> pdb=" O ILEAD 92 " (cutoff:3.500A) Processing helix chain 'AE' and resid 9 through 42 Processing helix chain 'AE' and resid 49 through 96 Proline residue: AE 57 - end of helix Proline residue: AE 70 - end of helix removed outlier: 4.123A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAE 96 " --> pdb=" O ILEAE 92 " (cutoff:3.500A) Processing helix chain 'AF' and resid 9 through 42 Processing helix chain 'AF' and resid 49 through 96 Proline residue: AF 57 - end of helix Proline residue: AF 70 - end of helix removed outlier: 4.123A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAF 96 " --> pdb=" O ILEAF 92 " (cutoff:3.500A) Processing helix chain 'AG' and resid 9 through 42 Processing helix chain 'AG' and resid 49 through 96 Proline residue: AG 57 - end of helix Proline residue: AG 70 - end of helix removed outlier: 4.122A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAG 96 " --> pdb=" O ILEAG 92 " (cutoff:3.500A) Processing helix chain 'AH' and resid 9 through 42 Processing helix chain 'AH' and resid 49 through 96 Proline residue: AH 57 - end of helix Proline residue: AH 70 - end of helix removed outlier: 4.123A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAH 96 " --> pdb=" O ILEAH 92 " (cutoff:3.500A) Processing helix chain 'AI' and resid 9 through 42 Processing helix chain 'AI' and resid 49 through 96 Proline residue: AI 57 - end of helix Proline residue: AI 70 - end of helix removed outlier: 4.123A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAI 96 " --> pdb=" O ILEAI 92 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 9 through 42 Processing helix chain 'AJ' and resid 49 through 96 Proline residue: AJ 57 - end of helix Proline residue: AJ 70 - end of helix removed outlier: 4.123A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAJ 96 " --> pdb=" O ILEAJ 92 " (cutoff:3.500A) Processing helix chain 'AK' and resid 9 through 42 Processing helix chain 'AK' and resid 49 through 96 Proline residue: AK 57 - end of helix Proline residue: AK 70 - end of helix removed outlier: 4.123A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAK 96 " --> pdb=" O ILEAK 92 " (cutoff:3.500A) Processing helix chain 'AL' and resid 9 through 42 Processing helix chain 'AL' and resid 49 through 96 Proline residue: AL 57 - end of helix Proline residue: AL 70 - end of helix removed outlier: 4.123A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAL 96 " --> pdb=" O ILEAL 92 " (cutoff:3.500A) Processing helix chain 'AM' and resid 9 through 42 Processing helix chain 'AM' and resid 49 through 96 Proline residue: AM 57 - end of helix Proline residue: AM 70 - end of helix removed outlier: 4.123A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAM 96 " --> pdb=" O ILEAM 92 " (cutoff:3.500A) Processing helix chain 'AN' and resid 9 through 42 Processing helix chain 'AN' and resid 49 through 96 Proline residue: AN 57 - end of helix Proline residue: AN 70 - end of helix removed outlier: 4.123A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAN 96 " --> pdb=" O ILEAN 92 " (cutoff:3.500A) Processing helix chain 'AO' and resid 9 through 42 Processing helix chain 'AO' and resid 49 through 96 Proline residue: AO 57 - end of helix Proline residue: AO 70 - end of helix removed outlier: 4.123A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAO 96 " --> pdb=" O ILEAO 92 " (cutoff:3.500A) Processing helix chain 'AP' and resid 9 through 42 Processing helix chain 'AP' and resid 49 through 96 Proline residue: AP 57 - end of helix Proline residue: AP 70 - end of helix removed outlier: 4.123A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAP 96 " --> pdb=" O ILEAP 92 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 9 through 42 Processing helix chain 'AQ' and resid 49 through 96 Proline residue: AQ 57 - end of helix Proline residue: AQ 70 - end of helix removed outlier: 4.123A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAQ 96 " --> pdb=" O ILEAQ 92 " (cutoff:3.500A) Processing helix chain 'AR' and resid 9 through 42 Processing helix chain 'AR' and resid 49 through 96 Proline residue: AR 57 - end of helix Proline residue: AR 70 - end of helix removed outlier: 4.123A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAR 96 " --> pdb=" O ILEAR 92 " (cutoff:3.500A) Processing helix chain 'AS' and resid 9 through 42 Processing helix chain 'AS' and resid 49 through 96 Proline residue: AS 57 - end of helix Proline residue: AS 70 - end of helix removed outlier: 4.123A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAS 96 " --> pdb=" O ILEAS 92 " (cutoff:3.500A) Processing helix chain 'AT' and resid 9 through 42 Processing helix chain 'AT' and resid 49 through 96 Proline residue: AT 57 - end of helix Proline residue: AT 70 - end of helix removed outlier: 4.123A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAT 96 " --> pdb=" O ILEAT 92 " (cutoff:3.500A) Processing helix chain 'AU' and resid 9 through 42 Processing helix chain 'AU' and resid 49 through 96 Proline residue: AU 57 - end of helix Proline residue: AU 70 - end of helix removed outlier: 4.123A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAU 96 " --> pdb=" O ILEAU 92 " (cutoff:3.500A) Processing helix chain 'AV' and resid 9 through 42 Processing helix chain 'AV' and resid 49 through 96 Proline residue: AV 57 - end of helix Proline residue: AV 70 - end of helix removed outlier: 4.123A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAV 96 " --> pdb=" O ILEAV 92 " (cutoff:3.500A) Processing helix chain 'AW' and resid 9 through 42 Processing helix chain 'AW' and resid 49 through 96 Proline residue: AW 57 - end of helix Proline residue: AW 70 - end of helix removed outlier: 4.123A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAW 96 " --> pdb=" O ILEAW 92 " (cutoff:3.500A) Processing helix chain 'AX' and resid 9 through 42 Processing helix chain 'AX' and resid 49 through 96 Proline residue: AX 57 - end of helix Proline residue: AX 70 - end of helix removed outlier: 4.123A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEAX 96 " --> pdb=" O ILEAX 92 " (cutoff:3.500A) Processing helix chain 'AY' and resid 9 through 42 Processing helix chain 'AY' and resid 49 through 96 Proline residue: AY 57 - end of helix Proline residue: AY 70 - end of helix removed outlier: 4.124A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAY 96 " --> pdb=" O ILEAY 92 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 9 through 42 Processing helix chain 'AZ' and resid 49 through 96 Proline residue: AZ 57 - end of helix Proline residue: AZ 70 - end of helix removed outlier: 4.123A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEAZ 96 " --> pdb=" O ILEAZ 92 " (cutoff:3.500A) Processing helix chain 'A0' and resid 9 through 42 Processing helix chain 'A0' and resid 49 through 96 Proline residue: A0 57 - end of helix Proline residue: A0 70 - end of helix removed outlier: 4.123A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEA0 96 " --> pdb=" O ILEA0 92 " (cutoff:3.500A) Processing helix chain 'A1' and resid 9 through 42 Processing helix chain 'A1' and resid 49 through 96 Proline residue: A1 57 - end of helix Proline residue: A1 70 - end of helix removed outlier: 4.123A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA1 96 " --> pdb=" O ILEA1 92 " (cutoff:3.500A) Processing helix chain 'A2' and resid 9 through 42 Processing helix chain 'A2' and resid 49 through 96 Proline residue: A2 57 - end of helix Proline residue: A2 70 - end of helix removed outlier: 4.123A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA2 96 " --> pdb=" O ILEA2 92 " (cutoff:3.500A) Processing helix chain 'A3' and resid 9 through 42 Processing helix chain 'A3' and resid 49 through 96 Proline residue: A3 57 - end of helix Proline residue: A3 70 - end of helix removed outlier: 4.122A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA3 96 " --> pdb=" O ILEA3 92 " (cutoff:3.500A) Processing helix chain 'A4' and resid 9 through 42 Processing helix chain 'A4' and resid 49 through 96 Proline residue: A4 57 - end of helix Proline residue: A4 70 - end of helix removed outlier: 4.123A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA4 96 " --> pdb=" O ILEA4 92 " (cutoff:3.500A) Processing helix chain 'A5' and resid 9 through 42 Processing helix chain 'A5' and resid 49 through 96 Proline residue: A5 57 - end of helix Proline residue: A5 70 - end of helix removed outlier: 4.123A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA5 96 " --> pdb=" O ILEA5 92 " (cutoff:3.500A) Processing helix chain 'A6' and resid 9 through 42 Processing helix chain 'A6' and resid 49 through 96 Proline residue: A6 57 - end of helix Proline residue: A6 70 - end of helix removed outlier: 4.123A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHEA6 96 " --> pdb=" O ILEA6 92 " (cutoff:3.500A) Processing helix chain 'A7' and resid 9 through 42 Processing helix chain 'A7' and resid 49 through 96 Proline residue: A7 57 - end of helix Proline residue: A7 70 - end of helix removed outlier: 4.123A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA7 96 " --> pdb=" O ILEA7 92 " (cutoff:3.500A) Processing helix chain 'A8' and resid 9 through 42 Processing helix chain 'A8' and resid 49 through 96 Proline residue: A8 57 - end of helix Proline residue: A8 70 - end of helix removed outlier: 4.123A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEA8 96 " --> pdb=" O ILEA8 92 " (cutoff:3.500A) Processing helix chain 'A9' and resid 9 through 42 Processing helix chain 'A9' and resid 49 through 96 Proline residue: A9 57 - end of helix Proline residue: A9 70 - end of helix removed outlier: 4.123A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEA9 96 " --> pdb=" O ILEA9 92 " (cutoff:3.500A) Processing helix chain 'BA' and resid 9 through 42 Processing helix chain 'BA' and resid 49 through 96 Proline residue: BA 57 - end of helix Proline residue: BA 70 - end of helix removed outlier: 4.123A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHEBA 96 " --> pdb=" O ILEBA 92 " (cutoff:3.500A) Processing helix chain 'BB' and resid 9 through 42 Processing helix chain 'BB' and resid 49 through 96 Proline residue: BB 57 - end of helix Proline residue: BB 70 - end of helix removed outlier: 4.123A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBB 96 " --> pdb=" O ILEBB 92 " (cutoff:3.500A) Processing helix chain 'BC' and resid 9 through 42 Processing helix chain 'BC' and resid 49 through 96 Proline residue: BC 57 - end of helix Proline residue: BC 70 - end of helix removed outlier: 4.123A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBC 96 " --> pdb=" O ILEBC 92 " (cutoff:3.500A) Processing helix chain 'BD' and resid 9 through 42 Processing helix chain 'BD' and resid 49 through 96 Proline residue: BD 57 - end of helix Proline residue: BD 70 - end of helix removed outlier: 4.123A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBD 96 " --> pdb=" O ILEBD 92 " (cutoff:3.500A) Processing helix chain 'BE' and resid 9 through 42 Processing helix chain 'BE' and resid 49 through 96 Proline residue: BE 57 - end of helix Proline residue: BE 70 - end of helix removed outlier: 4.123A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBE 96 " --> pdb=" O ILEBE 92 " (cutoff:3.500A) Processing helix chain 'BF' and resid 9 through 42 Processing helix chain 'BF' and resid 49 through 96 Proline residue: BF 57 - end of helix Proline residue: BF 70 - end of helix removed outlier: 4.123A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBF 96 " --> pdb=" O ILEBF 92 " (cutoff:3.500A) Processing helix chain 'BG' and resid 9 through 42 Processing helix chain 'BG' and resid 49 through 96 Proline residue: BG 57 - end of helix Proline residue: BG 70 - end of helix removed outlier: 4.123A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBG 96 " --> pdb=" O ILEBG 92 " (cutoff:3.500A) Processing helix chain 'BH' and resid 9 through 42 Processing helix chain 'BH' and resid 49 through 96 Proline residue: BH 57 - end of helix Proline residue: BH 70 - end of helix removed outlier: 4.123A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBH 96 " --> pdb=" O ILEBH 92 " (cutoff:3.500A) Processing helix chain 'BI' and resid 9 through 42 Processing helix chain 'BI' and resid 49 through 96 Proline residue: BI 57 - end of helix Proline residue: BI 70 - end of helix removed outlier: 4.124A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBI 96 " --> pdb=" O ILEBI 92 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 9 through 42 Processing helix chain 'BJ' and resid 49 through 96 Proline residue: BJ 57 - end of helix Proline residue: BJ 70 - end of helix removed outlier: 4.123A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBJ 96 " --> pdb=" O ILEBJ 92 " (cutoff:3.500A) Processing helix chain 'BK' and resid 9 through 42 Processing helix chain 'BK' and resid 49 through 96 Proline residue: BK 57 - end of helix Proline residue: BK 70 - end of helix removed outlier: 4.123A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBK 96 " --> pdb=" O ILEBK 92 " (cutoff:3.500A) Processing helix chain 'BL' and resid 9 through 42 Processing helix chain 'BL' and resid 49 through 96 Proline residue: BL 57 - end of helix Proline residue: BL 70 - end of helix removed outlier: 4.123A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBL 96 " --> pdb=" O ILEBL 92 " (cutoff:3.500A) Processing helix chain 'BM' and resid 9 through 42 Processing helix chain 'BM' and resid 49 through 96 Proline residue: BM 57 - end of helix Proline residue: BM 70 - end of helix removed outlier: 4.123A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBM 96 " --> pdb=" O ILEBM 92 " (cutoff:3.500A) Processing helix chain 'BN' and resid 9 through 42 Processing helix chain 'BN' and resid 49 through 96 Proline residue: BN 57 - end of helix Proline residue: BN 70 - end of helix removed outlier: 4.123A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBN 96 " --> pdb=" O ILEBN 92 " (cutoff:3.500A) Processing helix chain 'BO' and resid 9 through 42 Processing helix chain 'BO' and resid 49 through 96 Proline residue: BO 57 - end of helix Proline residue: BO 70 - end of helix removed outlier: 4.123A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBO 96 " --> pdb=" O ILEBO 92 " (cutoff:3.500A) Processing helix chain 'BP' and resid 9 through 42 Processing helix chain 'BP' and resid 49 through 96 Proline residue: BP 57 - end of helix Proline residue: BP 70 - end of helix removed outlier: 4.123A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEBP 96 " --> pdb=" O ILEBP 92 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 9 through 42 Processing helix chain 'BQ' and resid 49 through 96 Proline residue: BQ 57 - end of helix Proline residue: BQ 70 - end of helix removed outlier: 4.123A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEBQ 96 " --> pdb=" O ILEBQ 92 " (cutoff:3.500A) Processing helix chain 'BR' and resid 9 through 42 Processing helix chain 'BR' and resid 49 through 96 Proline residue: BR 57 - end of helix Proline residue: BR 70 - end of helix removed outlier: 4.123A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBR 96 " --> pdb=" O ILEBR 92 " (cutoff:3.500A) Processing helix chain 'BS' and resid 9 through 42 Processing helix chain 'BS' and resid 49 through 96 Proline residue: BS 57 - end of helix Proline residue: BS 70 - end of helix removed outlier: 4.123A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBS 96 " --> pdb=" O ILEBS 92 " (cutoff:3.500A) Processing helix chain 'BT' and resid 9 through 42 Processing helix chain 'BT' and resid 49 through 96 Proline residue: BT 57 - end of helix Proline residue: BT 70 - end of helix removed outlier: 4.123A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBT 96 " --> pdb=" O ILEBT 92 " (cutoff:3.500A) Processing helix chain 'BU' and resid 9 through 42 Processing helix chain 'BU' and resid 49 through 96 Proline residue: BU 57 - end of helix Proline residue: BU 70 - end of helix removed outlier: 4.123A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBU 96 " --> pdb=" O ILEBU 92 " (cutoff:3.500A) Processing helix chain 'BV' and resid 9 through 42 Processing helix chain 'BV' and resid 49 through 96 Proline residue: BV 57 - end of helix Proline residue: BV 70 - end of helix removed outlier: 4.123A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEBV 96 " --> pdb=" O ILEBV 92 " (cutoff:3.500A) Processing helix chain 'BW' and resid 9 through 42 Processing helix chain 'BW' and resid 49 through 96 Proline residue: BW 57 - end of helix Proline residue: BW 70 - end of helix removed outlier: 4.123A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBW 96 " --> pdb=" O ILEBW 92 " (cutoff:3.500A) Processing helix chain 'BX' and resid 9 through 42 Processing helix chain 'BX' and resid 49 through 96 Proline residue: BX 57 - end of helix Proline residue: BX 70 - end of helix removed outlier: 4.123A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBX 96 " --> pdb=" O ILEBX 92 " (cutoff:3.500A) Processing helix chain 'BY' and resid 9 through 42 Processing helix chain 'BY' and resid 49 through 96 Proline residue: BY 57 - end of helix Proline residue: BY 70 - end of helix removed outlier: 4.123A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBY 96 " --> pdb=" O ILEBY 92 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 9 through 42 Processing helix chain 'BZ' and resid 49 through 96 Proline residue: BZ 57 - end of helix Proline residue: BZ 70 - end of helix removed outlier: 4.123A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEBZ 96 " --> pdb=" O ILEBZ 92 " (cutoff:3.500A) Processing helix chain 'B0' and resid 9 through 42 Processing helix chain 'B0' and resid 49 through 96 Proline residue: B0 57 - end of helix Proline residue: B0 70 - end of helix removed outlier: 4.123A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB0 96 " --> pdb=" O ILEB0 92 " (cutoff:3.500A) Processing helix chain 'B1' and resid 9 through 42 Processing helix chain 'B1' and resid 49 through 96 Proline residue: B1 57 - end of helix Proline residue: B1 70 - end of helix removed outlier: 4.123A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB1 96 " --> pdb=" O ILEB1 92 " (cutoff:3.500A) Processing helix chain 'B2' and resid 9 through 42 Processing helix chain 'B2' and resid 49 through 96 Proline residue: B2 57 - end of helix Proline residue: B2 70 - end of helix removed outlier: 4.123A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB2 96 " --> pdb=" O ILEB2 92 " (cutoff:3.500A) Processing helix chain 'B3' and resid 9 through 42 Processing helix chain 'B3' and resid 49 through 96 Proline residue: B3 57 - end of helix Proline residue: B3 70 - end of helix removed outlier: 4.123A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB3 96 " --> pdb=" O ILEB3 92 " (cutoff:3.500A) Processing helix chain 'B4' and resid 9 through 42 Processing helix chain 'B4' and resid 49 through 96 Proline residue: B4 57 - end of helix Proline residue: B4 70 - end of helix removed outlier: 4.123A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB4 96 " --> pdb=" O ILEB4 92 " (cutoff:3.500A) Processing helix chain 'B5' and resid 9 through 42 Processing helix chain 'B5' and resid 49 through 96 Proline residue: B5 57 - end of helix Proline residue: B5 70 - end of helix removed outlier: 4.123A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEB5 96 " --> pdb=" O ILEB5 92 " (cutoff:3.500A) Processing helix chain 'B6' and resid 9 through 42 Processing helix chain 'B6' and resid 49 through 96 Proline residue: B6 57 - end of helix Proline residue: B6 70 - end of helix removed outlier: 4.123A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB6 96 " --> pdb=" O ILEB6 92 " (cutoff:3.500A) Processing helix chain 'B7' and resid 9 through 42 Processing helix chain 'B7' and resid 49 through 96 Proline residue: B7 57 - end of helix Proline residue: B7 70 - end of helix removed outlier: 4.123A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB7 96 " --> pdb=" O ILEB7 92 " (cutoff:3.500A) Processing helix chain 'B8' and resid 9 through 42 Processing helix chain 'B8' and resid 49 through 96 Proline residue: B8 57 - end of helix Proline residue: B8 70 - end of helix removed outlier: 4.123A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEB8 96 " --> pdb=" O ILEB8 92 " (cutoff:3.500A) Processing helix chain 'B9' and resid 9 through 42 Processing helix chain 'B9' and resid 49 through 96 Proline residue: B9 57 - end of helix Proline residue: B9 70 - end of helix removed outlier: 4.123A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEB9 96 " --> pdb=" O ILEB9 92 " (cutoff:3.500A) Processing helix chain 'CA' and resid 9 through 42 Processing helix chain 'CA' and resid 49 through 96 Proline residue: CA 57 - end of helix Proline residue: CA 70 - end of helix removed outlier: 4.123A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHECA 96 " --> pdb=" O ILECA 92 " (cutoff:3.500A) Processing helix chain 'CB' and resid 9 through 42 Processing helix chain 'CB' and resid 49 through 96 Proline residue: CB 57 - end of helix Proline residue: CB 70 - end of helix removed outlier: 4.123A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECB 96 " --> pdb=" O ILECB 92 " (cutoff:3.500A) Processing helix chain 'CC' and resid 9 through 42 Processing helix chain 'CC' and resid 49 through 96 Proline residue: CC 57 - end of helix Proline residue: CC 70 - end of helix removed outlier: 4.123A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECC 96 " --> pdb=" O ILECC 92 " (cutoff:3.500A) Processing helix chain 'CD' and resid 9 through 42 Processing helix chain 'CD' and resid 49 through 96 Proline residue: CD 57 - end of helix Proline residue: CD 70 - end of helix removed outlier: 4.122A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECD 96 " --> pdb=" O ILECD 92 " (cutoff:3.500A) Processing helix chain 'CE' and resid 9 through 42 Processing helix chain 'CE' and resid 49 through 96 Proline residue: CE 57 - end of helix Proline residue: CE 70 - end of helix removed outlier: 4.123A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECE 96 " --> pdb=" O ILECE 92 " (cutoff:3.500A) Processing helix chain 'CF' and resid 9 through 42 Processing helix chain 'CF' and resid 49 through 96 Proline residue: CF 57 - end of helix Proline residue: CF 70 - end of helix removed outlier: 4.123A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHECF 96 " --> pdb=" O ILECF 92 " (cutoff:3.500A) Processing helix chain 'CG' and resid 9 through 42 Processing helix chain 'CG' and resid 49 through 96 Proline residue: CG 57 - end of helix Proline residue: CG 70 - end of helix removed outlier: 4.123A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECG 96 " --> pdb=" O ILECG 92 " (cutoff:3.500A) Processing helix chain 'CH' and resid 9 through 42 Processing helix chain 'CH' and resid 49 through 96 Proline residue: CH 57 - end of helix Proline residue: CH 70 - end of helix removed outlier: 4.123A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECH 96 " --> pdb=" O ILECH 92 " (cutoff:3.500A) Processing helix chain 'CI' and resid 9 through 42 Processing helix chain 'CI' and resid 49 through 96 Proline residue: CI 57 - end of helix Proline residue: CI 70 - end of helix removed outlier: 4.123A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECI 96 " --> pdb=" O ILECI 92 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 9 through 42 Processing helix chain 'CJ' and resid 49 through 96 Proline residue: CJ 57 - end of helix Proline residue: CJ 70 - end of helix removed outlier: 4.123A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECJ 96 " --> pdb=" O ILECJ 92 " (cutoff:3.500A) Processing helix chain 'CK' and resid 9 through 42 Processing helix chain 'CK' and resid 49 through 96 Proline residue: CK 57 - end of helix Proline residue: CK 70 - end of helix removed outlier: 4.123A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHECK 96 " --> pdb=" O ILECK 92 " (cutoff:3.500A) Processing helix chain 'CL' and resid 9 through 42 Processing helix chain 'CL' and resid 49 through 96 Proline residue: CL 57 - end of helix Proline residue: CL 70 - end of helix removed outlier: 4.123A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECL 96 " --> pdb=" O ILECL 92 " (cutoff:3.500A) Processing helix chain 'CM' and resid 9 through 42 Processing helix chain 'CM' and resid 49 through 96 Proline residue: CM 57 - end of helix Proline residue: CM 70 - end of helix removed outlier: 4.123A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECM 96 " --> pdb=" O ILECM 92 " (cutoff:3.500A) Processing helix chain 'CN' and resid 9 through 42 Processing helix chain 'CN' and resid 49 through 96 Proline residue: CN 57 - end of helix Proline residue: CN 70 - end of helix removed outlier: 4.123A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECN 96 " --> pdb=" O ILECN 92 " (cutoff:3.500A) Processing helix chain 'CO' and resid 9 through 42 Processing helix chain 'CO' and resid 49 through 96 Proline residue: CO 57 - end of helix Proline residue: CO 70 - end of helix removed outlier: 4.123A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECO 96 " --> pdb=" O ILECO 92 " (cutoff:3.500A) Processing helix chain 'CP' and resid 9 through 42 Processing helix chain 'CP' and resid 49 through 96 Proline residue: CP 57 - end of helix Proline residue: CP 70 - end of helix removed outlier: 4.123A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECP 96 " --> pdb=" O ILECP 92 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 9 through 42 Processing helix chain 'CQ' and resid 49 through 96 Proline residue: CQ 57 - end of helix Proline residue: CQ 70 - end of helix removed outlier: 4.123A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECQ 96 " --> pdb=" O ILECQ 92 " (cutoff:3.500A) Processing helix chain 'CR' and resid 9 through 42 Processing helix chain 'CR' and resid 49 through 96 Proline residue: CR 57 - end of helix Proline residue: CR 70 - end of helix removed outlier: 4.123A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECR 96 " --> pdb=" O ILECR 92 " (cutoff:3.500A) Processing helix chain 'CS' and resid 9 through 42 Processing helix chain 'CS' and resid 49 through 96 Proline residue: CS 57 - end of helix Proline residue: CS 70 - end of helix removed outlier: 4.123A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHECS 96 " --> pdb=" O ILECS 92 " (cutoff:3.500A) Processing helix chain 'CT' and resid 9 through 42 Processing helix chain 'CT' and resid 49 through 96 Proline residue: CT 57 - end of helix Proline residue: CT 70 - end of helix removed outlier: 4.123A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECT 96 " --> pdb=" O ILECT 92 " (cutoff:3.500A) Processing helix chain 'CU' and resid 9 through 42 Processing helix chain 'CU' and resid 49 through 96 Proline residue: CU 57 - end of helix Proline residue: CU 70 - end of helix removed outlier: 4.123A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECU 96 " --> pdb=" O ILECU 92 " (cutoff:3.500A) Processing helix chain 'CV' and resid 9 through 42 Processing helix chain 'CV' and resid 49 through 96 Proline residue: CV 57 - end of helix Proline residue: CV 70 - end of helix removed outlier: 4.123A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECV 96 " --> pdb=" O ILECV 92 " (cutoff:3.500A) Processing helix chain 'CW' and resid 9 through 42 Processing helix chain 'CW' and resid 49 through 96 Proline residue: CW 57 - end of helix Proline residue: CW 70 - end of helix removed outlier: 4.123A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECW 96 " --> pdb=" O ILECW 92 " (cutoff:3.500A) Processing helix chain 'CX' and resid 9 through 42 Processing helix chain 'CX' and resid 49 through 96 Proline residue: CX 57 - end of helix Proline residue: CX 70 - end of helix removed outlier: 4.123A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECX 96 " --> pdb=" O ILECX 92 " (cutoff:3.500A) Processing helix chain 'CY' and resid 9 through 42 Processing helix chain 'CY' and resid 49 through 96 Proline residue: CY 57 - end of helix Proline residue: CY 70 - end of helix removed outlier: 4.123A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHECY 96 " --> pdb=" O ILECY 92 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 9 through 42 Processing helix chain 'CZ' and resid 49 through 96 Proline residue: CZ 57 - end of helix Proline residue: CZ 70 - end of helix removed outlier: 4.123A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHECZ 96 " --> pdb=" O ILECZ 92 " (cutoff:3.500A) Processing helix chain 'C0' and resid 9 through 42 Processing helix chain 'C0' and resid 49 through 96 Proline residue: C0 57 - end of helix Proline residue: C0 70 - end of helix removed outlier: 4.123A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC0 96 " --> pdb=" O ILEC0 92 " (cutoff:3.500A) Processing helix chain 'C1' and resid 9 through 42 Processing helix chain 'C1' and resid 49 through 96 Proline residue: C1 57 - end of helix Proline residue: C1 70 - end of helix removed outlier: 4.123A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC1 96 " --> pdb=" O ILEC1 92 " (cutoff:3.500A) Processing helix chain 'C2' and resid 9 through 42 Processing helix chain 'C2' and resid 49 through 96 Proline residue: C2 57 - end of helix Proline residue: C2 70 - end of helix removed outlier: 4.123A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC2 96 " --> pdb=" O ILEC2 92 " (cutoff:3.500A) Processing helix chain 'C3' and resid 9 through 42 Processing helix chain 'C3' and resid 49 through 96 Proline residue: C3 57 - end of helix Proline residue: C3 70 - end of helix removed outlier: 4.123A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC3 96 " --> pdb=" O ILEC3 92 " (cutoff:3.500A) Processing helix chain 'C4' and resid 9 through 42 Processing helix chain 'C4' and resid 49 through 96 Proline residue: C4 57 - end of helix Proline residue: C4 70 - end of helix removed outlier: 4.123A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEC4 96 " --> pdb=" O ILEC4 92 " (cutoff:3.500A) Processing helix chain 'C5' and resid 9 through 42 Processing helix chain 'C5' and resid 49 through 96 Proline residue: C5 57 - end of helix Proline residue: C5 70 - end of helix removed outlier: 4.123A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC5 96 " --> pdb=" O ILEC5 92 " (cutoff:3.500A) Processing helix chain 'C6' and resid 9 through 42 Processing helix chain 'C6' and resid 49 through 96 Proline residue: C6 57 - end of helix Proline residue: C6 70 - end of helix removed outlier: 4.123A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEC6 96 " --> pdb=" O ILEC6 92 " (cutoff:3.500A) Processing helix chain 'C7' and resid 9 through 42 Processing helix chain 'C7' and resid 49 through 96 Proline residue: C7 57 - end of helix Proline residue: C7 70 - end of helix removed outlier: 4.123A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC7 96 " --> pdb=" O ILEC7 92 " (cutoff:3.500A) Processing helix chain 'C8' and resid 9 through 42 Processing helix chain 'C8' and resid 49 through 96 Proline residue: C8 57 - end of helix Proline residue: C8 70 - end of helix removed outlier: 4.124A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC8 96 " --> pdb=" O ILEC8 92 " (cutoff:3.500A) Processing helix chain 'C9' and resid 9 through 42 Processing helix chain 'C9' and resid 49 through 96 Proline residue: C9 57 - end of helix Proline residue: C9 70 - end of helix removed outlier: 4.123A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEC9 96 " --> pdb=" O ILEC9 92 " (cutoff:3.500A) Processing helix chain 'DA' and resid 9 through 42 Processing helix chain 'DA' and resid 49 through 96 Proline residue: DA 57 - end of helix Proline residue: DA 70 - end of helix removed outlier: 4.123A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDA 96 " --> pdb=" O ILEDA 92 " (cutoff:3.500A) Processing helix chain 'DB' and resid 9 through 42 Processing helix chain 'DB' and resid 49 through 96 Proline residue: DB 57 - end of helix Proline residue: DB 70 - end of helix removed outlier: 4.123A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDB 96 " --> pdb=" O ILEDB 92 " (cutoff:3.500A) Processing helix chain 'DC' and resid 9 through 42 Processing helix chain 'DC' and resid 49 through 96 Proline residue: DC 57 - end of helix Proline residue: DC 70 - end of helix removed outlier: 4.123A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDC 96 " --> pdb=" O ILEDC 92 " (cutoff:3.500A) Processing helix chain 'DD' and resid 9 through 42 Processing helix chain 'DD' and resid 49 through 96 Proline residue: DD 57 - end of helix Proline residue: DD 70 - end of helix removed outlier: 4.123A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDD 96 " --> pdb=" O ILEDD 92 " (cutoff:3.500A) Processing helix chain 'DE' and resid 9 through 42 Processing helix chain 'DE' and resid 49 through 96 Proline residue: DE 57 - end of helix Proline residue: DE 70 - end of helix removed outlier: 4.123A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDE 96 " --> pdb=" O ILEDE 92 " (cutoff:3.500A) Processing helix chain 'DF' and resid 9 through 42 Processing helix chain 'DF' and resid 49 through 96 Proline residue: DF 57 - end of helix Proline residue: DF 70 - end of helix removed outlier: 4.123A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDF 96 " --> pdb=" O ILEDF 92 " (cutoff:3.500A) Processing helix chain 'DG' and resid 9 through 42 Processing helix chain 'DG' and resid 49 through 96 Proline residue: DG 57 - end of helix Proline residue: DG 70 - end of helix removed outlier: 4.123A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDG 96 " --> pdb=" O ILEDG 92 " (cutoff:3.500A) Processing helix chain 'DH' and resid 9 through 42 Processing helix chain 'DH' and resid 49 through 96 Proline residue: DH 57 - end of helix Proline residue: DH 70 - end of helix removed outlier: 4.123A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDH 96 " --> pdb=" O ILEDH 92 " (cutoff:3.500A) Processing helix chain 'DI' and resid 9 through 42 Processing helix chain 'DI' and resid 49 through 96 Proline residue: DI 57 - end of helix Proline residue: DI 70 - end of helix removed outlier: 4.123A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDI 96 " --> pdb=" O ILEDI 92 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 9 through 42 Processing helix chain 'DJ' and resid 49 through 96 Proline residue: DJ 57 - end of helix Proline residue: DJ 70 - end of helix removed outlier: 4.123A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDJ 96 " --> pdb=" O ILEDJ 92 " (cutoff:3.500A) Processing helix chain 'DK' and resid 9 through 42 Processing helix chain 'DK' and resid 49 through 96 Proline residue: DK 57 - end of helix Proline residue: DK 70 - end of helix removed outlier: 4.123A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDK 96 " --> pdb=" O ILEDK 92 " (cutoff:3.500A) Processing helix chain 'DL' and resid 9 through 42 Processing helix chain 'DL' and resid 49 through 96 Proline residue: DL 57 - end of helix Proline residue: DL 70 - end of helix removed outlier: 4.123A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDL 96 " --> pdb=" O ILEDL 92 " (cutoff:3.500A) Processing helix chain 'DM' and resid 9 through 42 Processing helix chain 'DM' and resid 49 through 96 Proline residue: DM 57 - end of helix Proline residue: DM 70 - end of helix removed outlier: 4.123A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDM 96 " --> pdb=" O ILEDM 92 " (cutoff:3.500A) Processing helix chain 'DN' and resid 9 through 42 Processing helix chain 'DN' and resid 49 through 96 Proline residue: DN 57 - end of helix Proline residue: DN 70 - end of helix removed outlier: 4.123A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDN 96 " --> pdb=" O ILEDN 92 " (cutoff:3.500A) Processing helix chain 'DO' and resid 9 through 42 Processing helix chain 'DO' and resid 49 through 96 Proline residue: DO 57 - end of helix Proline residue: DO 70 - end of helix removed outlier: 4.123A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDO 96 " --> pdb=" O ILEDO 92 " (cutoff:3.500A) Processing helix chain 'DP' and resid 9 through 42 Processing helix chain 'DP' and resid 49 through 96 Proline residue: DP 57 - end of helix Proline residue: DP 70 - end of helix removed outlier: 4.123A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDP 96 " --> pdb=" O ILEDP 92 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 9 through 42 Processing helix chain 'DQ' and resid 49 through 96 Proline residue: DQ 57 - end of helix Proline residue: DQ 70 - end of helix removed outlier: 4.123A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDQ 96 " --> pdb=" O ILEDQ 92 " (cutoff:3.500A) Processing helix chain 'DR' and resid 9 through 42 Processing helix chain 'DR' and resid 49 through 96 Proline residue: DR 57 - end of helix Proline residue: DR 70 - end of helix removed outlier: 4.123A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDR 96 " --> pdb=" O ILEDR 92 " (cutoff:3.500A) Processing helix chain 'DS' and resid 9 through 42 Processing helix chain 'DS' and resid 49 through 96 Proline residue: DS 57 - end of helix Proline residue: DS 70 - end of helix removed outlier: 4.123A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHEDS 96 " --> pdb=" O ILEDS 92 " (cutoff:3.500A) Processing helix chain 'DT' and resid 9 through 42 Processing helix chain 'DT' and resid 49 through 96 Proline residue: DT 57 - end of helix Proline residue: DT 70 - end of helix removed outlier: 4.123A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDT 96 " --> pdb=" O ILEDT 92 " (cutoff:3.500A) Processing helix chain 'DU' and resid 9 through 42 Processing helix chain 'DU' and resid 49 through 96 Proline residue: DU 57 - end of helix Proline residue: DU 70 - end of helix removed outlier: 4.123A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDU 96 " --> pdb=" O ILEDU 92 " (cutoff:3.500A) Processing helix chain 'DV' and resid 9 through 42 Processing helix chain 'DV' and resid 49 through 96 Proline residue: DV 57 - end of helix Proline residue: DV 70 - end of helix removed outlier: 4.123A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDV 96 " --> pdb=" O ILEDV 92 " (cutoff:3.500A) Processing helix chain 'DW' and resid 9 through 42 Processing helix chain 'DW' and resid 49 through 96 Proline residue: DW 57 - end of helix Proline residue: DW 70 - end of helix removed outlier: 4.123A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDW 96 " --> pdb=" O ILEDW 92 " (cutoff:3.500A) Processing helix chain 'DX' and resid 9 through 42 Processing helix chain 'DX' and resid 49 through 96 Proline residue: DX 57 - end of helix Proline residue: DX 70 - end of helix removed outlier: 4.123A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHEDX 96 " --> pdb=" O ILEDX 92 " (cutoff:3.500A) Processing helix chain 'DY' and resid 9 through 42 Processing helix chain 'DY' and resid 49 through 96 Proline residue: DY 57 - end of helix Proline residue: DY 70 - end of helix removed outlier: 4.123A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDY 96 " --> pdb=" O ILEDY 92 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 9 through 42 Processing helix chain 'DZ' and resid 49 through 96 Proline residue: DZ 57 - end of helix Proline residue: DZ 70 - end of helix removed outlier: 4.123A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHEDZ 96 " --> pdb=" O ILEDZ 92 " (cutoff:3.500A) Processing helix chain 'D0' and resid 9 through 42 Processing helix chain 'D0' and resid 49 through 96 Proline residue: D0 57 - end of helix Proline residue: D0 70 - end of helix removed outlier: 4.123A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED0 96 " --> pdb=" O ILED0 92 " (cutoff:3.500A) Processing helix chain 'D1' and resid 9 through 42 Processing helix chain 'D1' and resid 49 through 96 Proline residue: D1 57 - end of helix Proline residue: D1 70 - end of helix removed outlier: 4.123A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED1 96 " --> pdb=" O ILED1 92 " (cutoff:3.500A) Processing helix chain 'D2' and resid 9 through 42 Processing helix chain 'D2' and resid 49 through 96 Proline residue: D2 57 - end of helix Proline residue: D2 70 - end of helix removed outlier: 4.123A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED2 96 " --> pdb=" O ILED2 92 " (cutoff:3.500A) Processing helix chain 'D3' and resid 9 through 42 Processing helix chain 'D3' and resid 49 through 96 Proline residue: D3 57 - end of helix Proline residue: D3 70 - end of helix removed outlier: 4.123A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED3 96 " --> pdb=" O ILED3 92 " (cutoff:3.500A) Processing helix chain 'D4' and resid 9 through 42 Processing helix chain 'D4' and resid 49 through 96 Proline residue: D4 57 - end of helix Proline residue: D4 70 - end of helix removed outlier: 4.123A pdb=" N GLYD4 80 " --> pdb=" O LEUD4 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILED4 81 " --> pdb=" O GLYD4 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD4 94 " --> pdb=" O SERD4 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED4 96 " --> pdb=" O ILED4 92 " (cutoff:3.500A) Processing helix chain 'D5' and resid 9 through 42 Processing helix chain 'D5' and resid 49 through 96 Proline residue: D5 57 - end of helix Proline residue: D5 70 - end of helix removed outlier: 4.123A pdb=" N GLYD5 80 " --> pdb=" O LEUD5 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILED5 81 " --> pdb=" O GLYD5 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD5 94 " --> pdb=" O SERD5 90 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHED5 96 " --> pdb=" O ILED5 92 " (cutoff:3.500A) Processing helix chain 'D6' and resid 9 through 42 Processing helix chain 'D6' and resid 49 through 96 Proline residue: D6 57 - end of helix Proline residue: D6 70 - end of helix removed outlier: 4.123A pdb=" N GLYD6 80 " --> pdb=" O LEUD6 76 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILED6 81 " --> pdb=" O GLYD6 77 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUD6 94 " --> pdb=" O SERD6 90 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHED6 96 " --> pdb=" O ILED6 92 " (cutoff:3.500A) 12992 hydrogen bonds defined for protein. 38976 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: 50.46 Time building geometry restraints manager: 47.00 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 40600 1.34 - 1.46: 22957 1.46 - 1.57: 77934 1.57 - 1.69: 0 1.69 - 1.80: 812 Bond restraints: 142303 Sorted by residual: bond pdb=" CA PHECN 69 " pdb=" C PHECN 69 " ideal model delta sigma weight residual 1.521 1.536 -0.015 1.17e-02 7.31e+03 1.55e+00 bond pdb=" CA PHEA4 69 " pdb=" C PHEA4 69 " ideal model delta sigma weight residual 1.521 1.536 -0.014 1.17e-02 7.31e+03 1.51e+00 bond pdb=" CA PHE w 69 " pdb=" C PHE w 69 " ideal model delta sigma weight residual 1.521 1.536 -0.014 1.17e-02 7.31e+03 1.51e+00 bond pdb=" CA PHE Y 69 " pdb=" C PHE Y 69 " ideal model delta sigma weight residual 1.521 1.536 -0.014 1.17e-02 7.31e+03 1.51e+00 bond pdb=" CA PHEAV 69 " pdb=" C PHEAV 69 " ideal model delta sigma weight residual 1.521 1.536 -0.014 1.17e-02 7.31e+03 1.51e+00 ... (remaining 142298 not shown) Histogram of bond angle deviations from ideal: 100.69 - 106.81: 4263 106.81 - 112.92: 81174 112.92 - 119.04: 34477 119.04 - 125.16: 73545 125.16 - 131.27: 1218 Bond angle restraints: 194677 Sorted by residual: angle pdb=" CA METBM 62 " pdb=" CB METBM 62 " pdb=" CG METBM 62 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.27e+00 angle pdb=" CA MET m 62 " pdb=" CB MET m 62 " pdb=" CG MET m 62 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.27e+00 angle pdb=" CA METBR 62 " pdb=" CB METBR 62 " pdb=" CG METBR 62 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.27e+00 angle pdb=" CA METAU 62 " pdb=" CB METAU 62 " pdb=" CG METAU 62 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.27e+00 angle pdb=" CA MET D 62 " pdb=" CB MET D 62 " pdb=" CG MET D 62 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.27e+00 ... (remaining 194672 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.08: 68643 10.08 - 20.16: 7685 20.16 - 30.24: 3857 30.24 - 40.32: 1015 40.32 - 50.39: 203 Dihedral angle restraints: 81403 sinusoidal: 28014 harmonic: 53389 Sorted by residual: dihedral pdb=" CA PHEAR 68 " pdb=" CB PHEAR 68 " pdb=" CG PHEAR 68 " pdb=" CD1 PHEAR 68 " ideal model delta sinusoidal sigma weight residual 90.00 39.61 50.39 2 2.00e+01 2.50e-03 7.12e+00 dihedral pdb=" CA PHEAF 68 " pdb=" CB PHEAF 68 " pdb=" CG PHEAF 68 " pdb=" CD1 PHEAF 68 " ideal model delta sinusoidal sigma weight residual 90.00 39.61 50.39 2 2.00e+01 2.50e-03 7.12e+00 dihedral pdb=" CA PHE m 68 " pdb=" CB PHE m 68 " pdb=" CG PHE m 68 " pdb=" CD1 PHE m 68 " ideal model delta sinusoidal sigma weight residual 90.00 39.61 50.39 2 2.00e+01 2.50e-03 7.12e+00 ... (remaining 81400 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 12535 0.026 - 0.051: 5938 0.051 - 0.077: 4168 0.077 - 0.103: 1492 0.103 - 0.128: 1445 Chirality restraints: 25578 Sorted by residual: chirality pdb=" CG LEUCN 26 " pdb=" CB LEUCN 26 " pdb=" CD1 LEUCN 26 " pdb=" CD2 LEUCN 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.72 0.13 2.00e-01 2.50e+01 4.11e-01 chirality pdb=" CG LEU a 26 " pdb=" CB LEU a 26 " pdb=" CD1 LEU a 26 " pdb=" CD2 LEU a 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.72 0.13 2.00e-01 2.50e+01 4.10e-01 chirality pdb=" CG LEUCW 26 " pdb=" CB LEUCW 26 " pdb=" CD1 LEUCW 26 " pdb=" CD2 LEUCW 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.72 0.13 2.00e-01 2.50e+01 4.07e-01 ... (remaining 25575 not shown) Planarity restraints: 23345 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SERCV 46 " -0.030 5.00e-02 4.00e+02 4.56e-02 3.33e+00 pdb=" N PROCV 47 " 0.079 5.00e-02 4.00e+02 pdb=" CA PROCV 47 " -0.024 5.00e-02 4.00e+02 pdb=" CD PROCV 47 " -0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERBF 46 " 0.030 5.00e-02 4.00e+02 4.56e-02 3.32e+00 pdb=" N PROBF 47 " -0.079 5.00e-02 4.00e+02 pdb=" CA PROBF 47 " 0.024 5.00e-02 4.00e+02 pdb=" CD PROBF 47 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER z 46 " 0.030 5.00e-02 4.00e+02 4.56e-02 3.32e+00 pdb=" N PRO z 47 " -0.079 5.00e-02 4.00e+02 pdb=" CA PRO z 47 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO z 47 " 0.025 5.00e-02 4.00e+02 ... (remaining 23342 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.89: 56434 2.89 - 3.39: 164434 3.39 - 3.90: 228461 3.90 - 4.40: 239577 4.40 - 4.90: 403268 Nonbonded interactions: 1092174 Sorted by model distance: nonbonded pdb=" O ALA 1 37 " pdb=" OG SER 1 40 " model vdw 2.388 2.440 nonbonded pdb=" O ALAAZ 37 " pdb=" OG SERAZ 40 " model vdw 2.388 2.440 nonbonded pdb=" O ALA e 37 " pdb=" OG SER e 40 " model vdw 2.388 2.440 nonbonded pdb=" O ALABB 37 " pdb=" OG SERBB 40 " model vdw 2.388 2.440 nonbonded pdb=" O ALA 6 37 " pdb=" OG SER 6 40 " model vdw 2.388 2.440 ... (remaining 1092169 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'B' selection = chain 'B0' selection = chain 'B1' selection = chain 'B2' selection = chain 'B3' selection = chain 'B4' selection = chain 'B5' selection = chain 'B6' selection = chain 'B7' selection = chain 'B8' selection = chain 'B9' selection = chain 'BA' selection = chain 'BB' selection = chain 'BC' selection = chain 'BD' selection = chain 'BE' selection = chain 'BF' selection = chain 'BG' selection = chain 'BH' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BK' selection = chain 'BL' selection = chain 'BM' selection = chain 'BN' selection = chain 'BO' selection = chain 'BP' selection = chain 'BQ' selection = chain 'BR' selection = chain 'BS' selection = chain 'BT' selection = chain 'BU' selection = chain 'BV' selection = chain 'BW' selection = chain 'BX' selection = chain 'BY' selection = chain 'BZ' selection = chain 'C' selection = chain 'C0' selection = chain 'C1' selection = chain 'C2' selection = chain 'C3' selection = chain 'C4' selection = chain 'C5' selection = chain 'C6' selection = chain 'C7' selection = chain 'C8' selection = chain 'C9' selection = chain 'CA' selection = chain 'CB' selection = chain 'CC' selection = chain 'CD' selection = chain 'CE' selection = chain 'CF' selection = chain 'CG' selection = chain 'CH' selection = chain 'CI' selection = chain 'CJ' selection = chain 'CK' selection = chain 'CL' selection = chain 'CM' selection = chain 'CN' selection = chain 'CO' selection = chain 'CP' selection = chain 'CQ' selection = chain 'CR' selection = chain 'CS' selection = chain 'CT' selection = chain 'CU' selection = chain 'CV' selection = chain 'CW' selection = chain 'CX' selection = chain 'CY' selection = chain 'CZ' selection = chain 'D' selection = chain 'D0' selection = chain 'D1' selection = chain 'D2' selection = chain 'D3' selection = chain 'D4' selection = chain 'D5' selection = chain 'D6' selection = chain 'DA' selection = chain 'DB' selection = chain 'DC' selection = chain 'DD' selection = chain 'DE' selection = chain 'DF' selection = chain 'DG' selection = chain 'DH' selection = chain 'DI' selection = chain 'DJ' selection = chain 'DK' selection = chain 'DL' selection = chain 'DM' selection = chain 'DN' selection = chain 'DO' selection = chain 'DP' selection = chain 'DQ' selection = chain 'DR' selection = chain 'DS' selection = chain 'DT' selection = chain 'DU' selection = chain 'DV' selection = chain 'DW' selection = chain 'DX' selection = chain 'DY' selection = chain 'DZ' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } 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: 4.500 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: 0.130 Extract box with map and model: 21.960 Check model and map are aligned: 1.410 Set scattering table: 0.850 Process input model: 268.600 Find NCS groups from input model: 8.360 Set up NCS constraints: 5.060 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:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 313.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8815 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 : 0.004 0.027 142303 Z= 0.280 Angle : 0.696 5.059 194677 Z= 0.367 Chirality : 0.047 0.128 25578 Planarity : 0.007 0.046 23345 Dihedral : 11.721 50.394 47299 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 12.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 0.00 % Allowed : 0.11 % Favored : 99.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.79 (0.06), residues: 18676 helix: 3.00 (0.04), residues: 15834 sheet: None (None), residues: 0 loop : -5.62 (0.06), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBU 56 PHE 0.012 0.002 PHED6 3 TYR 0.003 0.001 TYRAS 52 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3804 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3804 time to evaluate : 12.748 Fit side-chains REVERT: B 95 LYS cc_start: 0.9264 (mmmt) cc_final: 0.8973 (tmtt) REVERT: C 93 MET cc_start: 0.9165 (mmm) cc_final: 0.8720 (mpp) REVERT: C 95 LYS cc_start: 0.9345 (mmmt) cc_final: 0.8950 (tmtt) REVERT: D 95 LYS cc_start: 0.9265 (mmmt) cc_final: 0.8885 (tmtt) REVERT: E 93 MET cc_start: 0.9149 (mmm) cc_final: 0.8721 (mpp) REVERT: E 95 LYS cc_start: 0.9261 (mmmt) cc_final: 0.8882 (tmtt) REVERT: F 95 LYS cc_start: 0.9347 (mmmt) cc_final: 0.8877 (tmtt) REVERT: G 95 LYS cc_start: 0.9255 (mmmt) cc_final: 0.8980 (tmtt) REVERT: H 95 LYS cc_start: 0.9291 (mmmt) cc_final: 0.8965 (tmtt) REVERT: L 93 MET cc_start: 0.9075 (mmm) cc_final: 0.8811 (tpp) REVERT: P 95 LYS cc_start: 0.9178 (mmmt) cc_final: 0.8853 (mmmt) REVERT: W 93 MET cc_start: 0.9113 (mmm) cc_final: 0.8727 (mpp) REVERT: Z 44 ASN cc_start: 0.9261 (p0) cc_final: 0.9048 (p0) REVERT: 4 44 ASN cc_start: 0.9346 (p0) cc_final: 0.9099 (p0) REVERT: 7 95 LYS cc_start: 0.9221 (mmmt) cc_final: 0.8968 (mmmt) REVERT: b 95 LYS cc_start: 0.9186 (mmmt) cc_final: 0.8957 (mmmt) REVERT: g 95 LYS cc_start: 0.9173 (mmmt) cc_final: 0.8947 (mmtt) REVERT: u 95 LYS cc_start: 0.9191 (mmmt) cc_final: 0.8820 (mmmt) REVERT: w 95 LYS cc_start: 0.9193 (mmmt) cc_final: 0.8935 (mmmt) REVERT: x 44 ASN cc_start: 0.9264 (p0) cc_final: 0.9062 (p0) REVERT: z 95 LYS cc_start: 0.9185 (mmmt) cc_final: 0.8717 (mmmt) REVERT: AC 44 ASN cc_start: 0.9389 (p0) cc_final: 0.9144 (p0) REVERT: AF 95 LYS cc_start: 0.9206 (mmmt) cc_final: 0.8982 (mmmt) REVERT: AJ 95 LYS cc_start: 0.9110 (mmmt) cc_final: 0.8890 (mmmt) REVERT: AO 95 LYS cc_start: 0.9219 (mmmt) cc_final: 0.8995 (mmtt) REVERT: AR 93 MET cc_start: 0.8981 (mmm) cc_final: 0.8725 (mmm) REVERT: AV 95 LYS cc_start: 0.9241 (mmmt) cc_final: 0.8778 (mmmt) REVERT: A2 95 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8893 (mmmt) REVERT: A4 95 LYS cc_start: 0.9208 (mmmt) cc_final: 0.8919 (mmmt) REVERT: A5 93 MET cc_start: 0.9107 (mmm) cc_final: 0.8873 (mmm) REVERT: A5 95 LYS cc_start: 0.9199 (mmmt) cc_final: 0.8972 (mmmt) REVERT: A8 95 LYS cc_start: 0.9206 (mmmt) cc_final: 0.9000 (mmmt) REVERT: BC 95 LYS cc_start: 0.9210 (mmmt) cc_final: 0.8992 (mmmt) REVERT: BJ 8 PHE cc_start: 0.8053 (t80) cc_final: 0.7823 (t80) REVERT: BK 93 MET cc_start: 0.9109 (mmm) cc_final: 0.8844 (mmm) REVERT: BO 93 MET cc_start: 0.9070 (mmm) cc_final: 0.8795 (mmm) REVERT: BZ 95 LYS cc_start: 0.9162 (mmmt) cc_final: 0.8849 (mmmt) REVERT: B1 95 LYS cc_start: 0.9216 (mmmt) cc_final: 0.8972 (mmtt) REVERT: B2 93 MET cc_start: 0.9124 (mmm) cc_final: 0.8850 (mmm) REVERT: B2 95 LYS cc_start: 0.9220 (mmmt) cc_final: 0.8935 (mmmt) REVERT: B5 8 PHE cc_start: 0.8091 (t80) cc_final: 0.7875 (t80) REVERT: B5 95 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8965 (mmmt) REVERT: B8 95 LYS cc_start: 0.9188 (mmmt) cc_final: 0.8867 (mmmt) REVERT: CA 8 PHE cc_start: 0.8242 (t80) cc_final: 0.8035 (t80) REVERT: CA 95 LYS cc_start: 0.9205 (mmmt) cc_final: 0.8986 (mmmt) REVERT: CQ 95 LYS cc_start: 0.9207 (mmmt) cc_final: 0.8758 (mmmt) REVERT: CT 93 MET cc_start: 0.9103 (mmm) cc_final: 0.8812 (mmm) REVERT: CT 95 LYS cc_start: 0.9252 (mmmt) cc_final: 0.8925 (mmmt) REVERT: CX 5 THR cc_start: 0.7688 (t) cc_final: 0.7421 (p) REVERT: CX 95 LYS cc_start: 0.9208 (mmmt) cc_final: 0.8783 (mmmt) REVERT: CZ 95 LYS cc_start: 0.9223 (mmmt) cc_final: 0.9020 (mmtt) REVERT: C3 95 LYS cc_start: 0.9202 (mmmt) cc_final: 0.8965 (mmmt) REVERT: C4 95 LYS cc_start: 0.9142 (mmmt) cc_final: 0.8934 (mmmt) REVERT: C6 95 LYS cc_start: 0.9188 (mmmt) cc_final: 0.8856 (mmmt) REVERT: C7 93 MET cc_start: 0.9198 (mmm) cc_final: 0.8909 (mmm) REVERT: C7 95 LYS cc_start: 0.9251 (mmmt) cc_final: 0.8944 (mmmt) REVERT: C8 95 LYS cc_start: 0.9218 (mmmt) cc_final: 0.8973 (mmmt) REVERT: DG 93 MET cc_start: 0.9186 (mmm) cc_final: 0.8940 (mmm) REVERT: DR 93 MET cc_start: 0.9061 (mmm) cc_final: 0.8818 (mmm) REVERT: DR 95 LYS cc_start: 0.9239 (mmmt) cc_final: 0.8894 (mmmt) REVERT: DV 95 LYS cc_start: 0.9210 (mmmt) cc_final: 0.8752 (mmmt) REVERT: DX 95 LYS cc_start: 0.9243 (mmmt) cc_final: 0.9041 (mmtt) REVERT: DY 93 MET cc_start: 0.9166 (mmm) cc_final: 0.8899 (mmm) REVERT: DZ 95 LYS cc_start: 0.9147 (mmmt) cc_final: 0.8910 (mmmt) REVERT: D0 62 MET cc_start: 0.9278 (mmp) cc_final: 0.8988 (mmm) REVERT: D1 95 LYS cc_start: 0.9181 (mmmt) cc_final: 0.8954 (mmmt) REVERT: D2 95 LYS cc_start: 0.9166 (mmmt) cc_final: 0.8963 (mmmt) REVERT: D4 95 LYS cc_start: 0.9161 (mmmt) cc_final: 0.8863 (mmmt) REVERT: D5 93 MET cc_start: 0.9188 (mmm) cc_final: 0.8901 (mmm) REVERT: D5 95 LYS cc_start: 0.9249 (mmmt) cc_final: 0.9011 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3804 average time/residue: 1.0875 time to fit residues: 7538.7900 Evaluate side-chains 2321 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2321 time to evaluate : 10.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1542 optimal weight: 5.9990 chunk 1384 optimal weight: 6.9990 chunk 768 optimal weight: 5.9990 chunk 473 optimal weight: 20.0000 chunk 934 optimal weight: 2.9990 chunk 739 optimal weight: 8.9990 chunk 1432 optimal weight: 6.9990 chunk 554 optimal weight: 9.9990 chunk 870 optimal weight: 5.9990 chunk 1065 optimal weight: 7.9990 chunk 1659 optimal weight: 9.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 56 HIS I 44 ASN Q 56 HIS R 44 ASN 4 56 HIS 8 44 ASN f 56 HIS g 44 ASN h 44 ASN m 44 ASN n 44 ASN n 56 HIS o 44 ASN p 44 ASN s 44 ASN u 44 ASN v 44 ASN y 44 ASN z 44 ASN AB 56 HIS AF 44 ASN AG 44 ASN AK 44 ASN AK 56 HIS AM 44 ASN AQ 44 ASN AU 44 ASN AV 44 ASN AW 56 HIS AY 56 HIS A0 44 ASN A2 44 ASN A2 56 HIS A4 44 ASN A7 44 ASN BA 44 ASN BC 44 ASN BE 56 HIS BJ 44 ASN BL 56 HIS BR 44 ASN BS 56 HIS BT 56 HIS BY 56 HIS B2 56 HIS B6 56 HIS B7 44 ASN B7 56 HIS CG 56 HIS CI 56 HIS CK 56 HIS CQ 56 HIS CX 44 ASN CY 56 HIS C4 56 HIS C5 44 ASN DA 56 HIS DI 56 HIS DO 56 HIS D1 56 HIS D2 56 HIS D4 56 HIS Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8846 moved from start: 0.1665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 142303 Z= 0.327 Angle : 0.724 10.393 194677 Z= 0.376 Chirality : 0.046 0.129 25578 Planarity : 0.006 0.042 23345 Dihedral : 4.349 14.053 19285 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.64 % Favored : 94.28 % Rotamer: Outliers : 2.34 % Allowed : 16.83 % Favored : 80.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.04 (0.06), residues: 18676 helix: 3.03 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.28 (0.07), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISCD 56 PHE 0.017 0.002 PHE t 34 TYR 0.013 0.001 TYRC1 73 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2743 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 2386 time to evaluate : 11.395 Fit side-chains REVERT: B 95 LYS cc_start: 0.9299 (mmmt) cc_final: 0.8941 (tmtt) REVERT: C 95 LYS cc_start: 0.9284 (mmmt) cc_final: 0.8889 (tmtt) REVERT: D 95 LYS cc_start: 0.9254 (mmmt) cc_final: 0.8865 (tmtt) REVERT: E 91 ILE cc_start: 0.9519 (mm) cc_final: 0.9252 (mm) REVERT: E 95 LYS cc_start: 0.9363 (mmmt) cc_final: 0.8870 (tmtt) REVERT: F 95 LYS cc_start: 0.9311 (mmmt) cc_final: 0.8696 (tmtt) REVERT: G 95 LYS cc_start: 0.9289 (mmmt) cc_final: 0.8823 (tmtt) REVERT: H 91 ILE cc_start: 0.9389 (mm) cc_final: 0.9111 (mm) REVERT: H 95 LYS cc_start: 0.9239 (mmmt) cc_final: 0.8925 (tmtt) REVERT: O 5 THR cc_start: 0.7971 (p) cc_final: 0.7582 (t) REVERT: P 95 LYS cc_start: 0.9194 (mmmt) cc_final: 0.8959 (mmmt) REVERT: X 83 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9165 (mm) REVERT: Z 44 ASN cc_start: 0.9295 (p0) cc_final: 0.9092 (p0) REVERT: 4 5 THR cc_start: 0.7961 (p) cc_final: 0.7663 (p) REVERT: 4 44 ASN cc_start: 0.9359 (p0) cc_final: 0.9142 (p0) REVERT: e 94 GLU cc_start: 0.8871 (pm20) cc_final: 0.8350 (pm20) REVERT: e 95 LYS cc_start: 0.9197 (mmmt) cc_final: 0.8817 (mmmt) REVERT: k 83 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.8994 (mm) REVERT: m 5 THR cc_start: 0.7919 (p) cc_final: 0.7425 (t) REVERT: o 83 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9085 (mm) REVERT: w 95 LYS cc_start: 0.9163 (mmmt) cc_final: 0.8878 (mmmt) REVERT: y 95 LYS cc_start: 0.9280 (mmmt) cc_final: 0.8657 (mmmm) REVERT: AC 5 THR cc_start: 0.8073 (p) cc_final: 0.7854 (p) REVERT: AC 44 ASN cc_start: 0.9351 (p0) cc_final: 0.9129 (p0) REVERT: AJ 95 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8950 (mmmt) REVERT: AM 94 GLU cc_start: 0.8855 (pm20) cc_final: 0.8302 (pm20) REVERT: AM 95 LYS cc_start: 0.9190 (mmmt) cc_final: 0.8649 (mmmt) REVERT: AS 83 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9060 (mm) REVERT: AU 5 THR cc_start: 0.7943 (p) cc_final: 0.7425 (t) REVERT: AV 95 LYS cc_start: 0.9330 (mmmt) cc_final: 0.8857 (mmmt) REVERT: A4 95 LYS cc_start: 0.9190 (mmmt) cc_final: 0.8892 (mmmt) REVERT: A5 95 LYS cc_start: 0.9199 (mmmt) cc_final: 0.8956 (mmmt) REVERT: A7 26 LEU cc_start: 0.9466 (mt) cc_final: 0.9251 (mp) REVERT: A7 62 MET cc_start: 0.9294 (mmm) cc_final: 0.9022 (mmm) REVERT: A8 95 LYS cc_start: 0.9222 (mmmt) cc_final: 0.8940 (mmmt) REVERT: BG 5 THR cc_start: 0.8083 (p) cc_final: 0.7733 (p) REVERT: B1 95 LYS cc_start: 0.9223 (mmmt) cc_final: 0.9006 (mmmt) REVERT: B2 34 PHE cc_start: 0.9154 (t80) cc_final: 0.8928 (t80) REVERT: B2 95 LYS cc_start: 0.9179 (mmmt) cc_final: 0.8914 (mmmt) REVERT: B4 62 MET cc_start: 0.9291 (mmm) cc_final: 0.9055 (mmm) REVERT: B5 8 PHE cc_start: 0.8179 (t80) cc_final: 0.7918 (t80) REVERT: B5 34 PHE cc_start: 0.9155 (t80) cc_final: 0.8928 (t80) REVERT: B5 83 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9137 (mm) REVERT: B5 95 LYS cc_start: 0.9218 (mmmt) cc_final: 0.8979 (mmmt) REVERT: B6 34 PHE cc_start: 0.9107 (t80) cc_final: 0.8907 (t80) REVERT: B8 95 LYS cc_start: 0.9128 (mmmt) cc_final: 0.8836 (mmmt) REVERT: B9 34 PHE cc_start: 0.9093 (t80) cc_final: 0.8795 (t80) REVERT: CA 95 LYS cc_start: 0.9188 (mmmt) cc_final: 0.8974 (mmmt) REVERT: CE 5 THR cc_start: 0.7982 (p) cc_final: 0.7591 (p) REVERT: CE 34 PHE cc_start: 0.9032 (t80) cc_final: 0.8770 (t80) REVERT: CT 95 LYS cc_start: 0.9215 (mmmt) cc_final: 0.8913 (mmmt) REVERT: CX 95 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8919 (mmmt) REVERT: CZ 95 LYS cc_start: 0.9210 (mmmt) cc_final: 0.8960 (mmmt) REVERT: C3 8 PHE cc_start: 0.8131 (t80) cc_final: 0.7850 (t80) REVERT: C3 83 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9170 (mm) REVERT: C3 95 LYS cc_start: 0.9199 (mmmt) cc_final: 0.8963 (mmmt) REVERT: C4 95 LYS cc_start: 0.9164 (mmmt) cc_final: 0.8901 (mmmt) REVERT: C5 83 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9133 (mm) REVERT: C6 95 LYS cc_start: 0.9118 (mmmt) cc_final: 0.8810 (mmmt) REVERT: C7 95 LYS cc_start: 0.9194 (mmmt) cc_final: 0.8916 (mmmt) REVERT: C8 95 LYS cc_start: 0.9199 (mmmt) cc_final: 0.8976 (mmmt) REVERT: DC 5 THR cc_start: 0.8100 (p) cc_final: 0.7722 (p) REVERT: DG 93 MET cc_start: 0.9177 (mmm) cc_final: 0.8871 (mmm) REVERT: DR 95 LYS cc_start: 0.9221 (mmmt) cc_final: 0.8927 (mmmt) REVERT: DV 95 LYS cc_start: 0.9092 (mmmt) cc_final: 0.8865 (mmmt) REVERT: DX 95 LYS cc_start: 0.9203 (mmmt) cc_final: 0.8961 (mmmt) REVERT: DZ 95 LYS cc_start: 0.9133 (mmmt) cc_final: 0.8905 (mmmt) REVERT: D1 93 MET cc_start: 0.8926 (mmm) cc_final: 0.8675 (tpp) REVERT: D2 95 LYS cc_start: 0.9164 (mmmt) cc_final: 0.8922 (mmmt) REVERT: D4 69 PHE cc_start: 0.9418 (OUTLIER) cc_final: 0.8944 (t80) REVERT: D4 95 LYS cc_start: 0.9127 (mmmt) cc_final: 0.8802 (mmmt) outliers start: 357 outliers final: 251 residues processed: 2693 average time/residue: 1.1160 time to fit residues: 5368.9554 Evaluate side-chains 2540 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2281 time to evaluate : 11.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 76 LEU Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain H residue 27 SER Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain I residue 27 SER Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 27 SER Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 76 LEU Chi-restraints excluded: chain M residue 76 LEU Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain U residue 27 SER Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain Z residue 27 SER Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 76 LEU Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 1 residue 76 LEU Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 6 residue 76 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain e residue 76 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 27 SER Chi-restraints excluded: chain h residue 76 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 76 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain t residue 76 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 27 SER Chi-restraints excluded: chain y residue 76 LEU Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain z residue 76 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AE residue 76 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 76 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AM residue 76 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 76 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AT residue 83 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A1 residue 76 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 76 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 76 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BB residue 72 LEU Chi-restraints excluded: chain BB residue 76 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 27 SER Chi-restraints excluded: chain BJ residue 76 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 27 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 76 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 76 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain B9 residue 76 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CO residue 83 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 83 LEU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 76 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 76 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 76 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DB residue 76 LEU Chi-restraints excluded: chain DC residue 83 LEU Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 76 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 27 SER Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DG residue 83 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 83 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 76 LEU Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DM residue 83 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 76 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 76 LEU Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 83 LEU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Chi-restraints excluded: chain D6 residue 83 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 922 optimal weight: 6.9990 chunk 514 optimal weight: 0.2980 chunk 1380 optimal weight: 0.9990 chunk 1129 optimal weight: 4.9990 chunk 457 optimal weight: 6.9990 chunk 1662 optimal weight: 5.9990 chunk 1795 optimal weight: 7.9990 chunk 1480 optimal weight: 5.9990 chunk 1648 optimal weight: 5.9990 chunk 566 optimal weight: 0.9990 chunk 1333 optimal weight: 6.9990 overall best weight: 2.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS F 56 HIS G 56 HIS I 56 HIS K 56 HIS L 56 HIS N 56 HIS O 56 HIS P 44 ASN P 56 HIS Q 60 ASN S 44 ASN S 56 HIS T 56 HIS U 56 HIS V 56 HIS W 56 HIS X 56 HIS Y 56 HIS 0 56 HIS 1 56 HIS 2 56 HIS 3 56 HIS 6 56 HIS a 56 HIS b 44 ASN b 56 HIS c 56 HIS d 44 ASN e 56 HIS g 56 HIS h 56 HIS i 56 HIS j 56 HIS m 56 HIS n 60 ASN o 56 HIS p 56 HIS q 44 ASN q 56 HIS r 44 ASN r 56 HIS s 56 HIS t 44 ASN u 56 HIS v 56 HIS w 56 HIS x 56 HIS y 56 HIS z 56 HIS AA 56 HIS AB 60 ASN AD 44 ASN AE 56 HIS AF 56 HIS AG 56 HIS AH 44 ASN AI 56 HIS AJ 56 HIS AK 60 ASN AL 56 HIS AM 56 HIS AN 44 ASN AO 56 HIS AP 56 HIS AR 56 HIS AT 56 HIS AU 56 HIS AV 56 HIS AX 56 HIS AZ 56 HIS A0 56 HIS A1 56 HIS A3 56 HIS A4 56 HIS A5 56 HIS A6 44 ASN A7 56 HIS A8 56 HIS A9 56 HIS BA 56 HIS A 56 HIS BD 56 HIS BF 56 HIS BG 56 HIS BI 56 HIS BK 56 HIS BM 56 HIS BN 44 ASN BN 56 HIS BO 56 HIS BQ 56 HIS BS 60 ASN BU 56 HIS BV 56 HIS BW 56 HIS B0 56 HIS B1 56 HIS B2 60 ASN B3 56 HIS B4 56 HIS B5 56 HIS B7 60 ASN B8 56 HIS CA 56 HIS CB 56 HIS CC 56 HIS CE 56 HIS CH 56 HIS CK 60 ASN CL 56 HIS CM 56 HIS CO 56 HIS CP 56 HIS CS 56 HIS CT 56 HIS CU 56 HIS CV 56 HIS CW 56 HIS CX 56 HIS C1 56 HIS C2 56 HIS C3 56 HIS C5 56 HIS C6 56 HIS C8 56 HIS C9 56 HIS DB 56 HIS DC 56 HIS DE 56 HIS DF 56 HIS DG 56 HIS DH 56 HIS DJ 56 HIS DK 56 HIS DN 56 HIS DO 60 ASN DP 56 HIS DQ 56 HIS DR 56 HIS DT 56 HIS DU 56 HIS DV 56 HIS DW 56 HIS DX 56 HIS D0 56 HIS D1 60 ASN D2 60 ASN D3 56 HIS D4 60 ASN D5 56 HIS D6 56 HIS Total number of N/Q/H flips: 152 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8815 moved from start: 0.2015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 142303 Z= 0.253 Angle : 0.681 10.715 194677 Z= 0.347 Chirality : 0.044 0.149 25578 Planarity : 0.006 0.042 23345 Dihedral : 4.235 13.627 19285 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.98 % Favored : 95.02 % Rotamer: Outliers : 2.10 % Allowed : 19.99 % Favored : 77.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.22 (0.06), residues: 18676 helix: 3.15 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.18 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISAI 56 PHE 0.021 0.001 PHEAN 34 TYR 0.012 0.001 TYRAK 73 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2723 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 2404 time to evaluate : 11.229 Fit side-chains REVERT: B 95 LYS cc_start: 0.9326 (mmmt) cc_final: 0.8916 (tmtt) REVERT: C 95 LYS cc_start: 0.9314 (mmmt) cc_final: 0.8742 (tmtt) REVERT: D 95 LYS cc_start: 0.9286 (mmmt) cc_final: 0.8767 (tmtt) REVERT: E 91 ILE cc_start: 0.9473 (mm) cc_final: 0.9191 (mm) REVERT: E 95 LYS cc_start: 0.9383 (mmmt) cc_final: 0.8817 (tmtt) REVERT: F 95 LYS cc_start: 0.9293 (mmmt) cc_final: 0.8646 (tmtt) REVERT: G 95 LYS cc_start: 0.9229 (mmmt) cc_final: 0.8545 (tmtt) REVERT: H 91 ILE cc_start: 0.9374 (mm) cc_final: 0.9045 (mm) REVERT: H 95 LYS cc_start: 0.9249 (mmmt) cc_final: 0.8834 (tmtt) REVERT: I 95 LYS cc_start: 0.9159 (mmmt) cc_final: 0.8602 (mmmt) REVERT: N 95 LYS cc_start: 0.9027 (mmmt) cc_final: 0.8693 (mmmt) REVERT: O 5 THR cc_start: 0.8084 (p) cc_final: 0.7770 (p) REVERT: P 95 LYS cc_start: 0.9135 (mmmt) cc_final: 0.8851 (mmmt) REVERT: X 83 LEU cc_start: 0.9348 (OUTLIER) cc_final: 0.9136 (mm) REVERT: X 91 ILE cc_start: 0.9531 (mm) cc_final: 0.9320 (mm) REVERT: 5 95 LYS cc_start: 0.9252 (mmmt) cc_final: 0.8585 (mmmm) REVERT: 7 5 THR cc_start: 0.7708 (p) cc_final: 0.7442 (p) REVERT: 8 95 LYS cc_start: 0.9125 (mmmt) cc_final: 0.8574 (mmmt) REVERT: f 91 ILE cc_start: 0.9491 (mm) cc_final: 0.9258 (mm) REVERT: g 91 ILE cc_start: 0.9514 (mm) cc_final: 0.9266 (mm) REVERT: k 83 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.8989 (mm) REVERT: l 95 LYS cc_start: 0.8989 (mmmt) cc_final: 0.8680 (mmmt) REVERT: o 83 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9094 (mm) REVERT: w 95 LYS cc_start: 0.9145 (mmmt) cc_final: 0.8715 (mmmt) REVERT: AC 5 THR cc_start: 0.7904 (p) cc_final: 0.7657 (p) REVERT: AD 94 GLU cc_start: 0.8693 (pm20) cc_final: 0.8432 (pm20) REVERT: AD 95 LYS cc_start: 0.9281 (mmmt) cc_final: 0.8586 (mmmm) REVERT: AJ 95 LYS cc_start: 0.9172 (mmmt) cc_final: 0.8863 (mmmt) REVERT: AS 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8624 (p0) REVERT: AX 44 ASN cc_start: 0.9177 (t0) cc_final: 0.8633 (p0) REVERT: A2 83 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9003 (mm) REVERT: A3 83 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9080 (mm) REVERT: A4 95 LYS cc_start: 0.9132 (mmmt) cc_final: 0.8709 (mmmt) REVERT: A5 95 LYS cc_start: 0.9167 (mmmt) cc_final: 0.8886 (mmmt) REVERT: A7 44 ASN cc_start: 0.9161 (t0) cc_final: 0.8544 (p0) REVERT: A7 62 MET cc_start: 0.9231 (mmm) cc_final: 0.9005 (mmm) REVERT: A 94 GLU cc_start: 0.8612 (pm20) cc_final: 0.8289 (pm20) REVERT: A 95 LYS cc_start: 0.9245 (mmmt) cc_final: 0.8485 (mmmm) REVERT: BN 95 LYS cc_start: 0.9108 (mmtt) cc_final: 0.8578 (mmmt) REVERT: B0 95 LYS cc_start: 0.9203 (mmmt) cc_final: 0.8985 (mmmt) REVERT: B1 44 ASN cc_start: 0.9154 (t0) cc_final: 0.8622 (p0) REVERT: B1 95 LYS cc_start: 0.9208 (mmmt) cc_final: 0.9002 (mmmt) REVERT: B2 34 PHE cc_start: 0.9186 (t80) cc_final: 0.8963 (t80) REVERT: B3 34 PHE cc_start: 0.8919 (t80) cc_final: 0.8677 (t80) REVERT: B4 34 PHE cc_start: 0.9031 (t80) cc_final: 0.8767 (t80) REVERT: B5 83 LEU cc_start: 0.9432 (OUTLIER) cc_final: 0.9144 (mm) REVERT: B6 34 PHE cc_start: 0.9090 (t80) cc_final: 0.8888 (t80) REVERT: B8 34 PHE cc_start: 0.8992 (t80) cc_final: 0.8726 (t80) REVERT: B8 95 LYS cc_start: 0.9064 (mmmt) cc_final: 0.8579 (mmmt) REVERT: CA 91 ILE cc_start: 0.9332 (mm) cc_final: 0.9125 (mm) REVERT: CA 95 LYS cc_start: 0.9139 (mmmt) cc_final: 0.8900 (mmmt) REVERT: CD 34 PHE cc_start: 0.8944 (t80) cc_final: 0.8730 (t80) REVERT: CE 5 THR cc_start: 0.7849 (p) cc_final: 0.7640 (p) REVERT: CF 95 LYS cc_start: 0.9205 (mmmt) cc_final: 0.8937 (mmmt) REVERT: CL 95 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8489 (mmmt) REVERT: CP 5 THR cc_start: 0.7761 (p) cc_final: 0.7346 (t) REVERT: CT 95 LYS cc_start: 0.9228 (mmmt) cc_final: 0.8971 (mmmt) REVERT: CX 95 LYS cc_start: 0.9146 (mmmt) cc_final: 0.8863 (mmmt) REVERT: CZ 95 LYS cc_start: 0.9204 (mmmt) cc_final: 0.8990 (mmmt) REVERT: C4 95 LYS cc_start: 0.9138 (mmmt) cc_final: 0.8880 (mmmt) REVERT: C5 83 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9126 (mm) REVERT: C6 95 LYS cc_start: 0.9069 (mmmt) cc_final: 0.8607 (mmmt) REVERT: C8 91 ILE cc_start: 0.9301 (mm) cc_final: 0.9069 (mm) REVERT: C8 95 LYS cc_start: 0.9171 (mmmt) cc_final: 0.8923 (mmmt) REVERT: DC 5 THR cc_start: 0.7748 (p) cc_final: 0.7543 (p) REVERT: DG 93 MET cc_start: 0.9192 (mmm) cc_final: 0.8866 (mmm) REVERT: DN 5 THR cc_start: 0.7885 (p) cc_final: 0.7515 (t) REVERT: DN 91 ILE cc_start: 0.9389 (mm) cc_final: 0.9171 (mm) REVERT: DR 95 LYS cc_start: 0.9220 (mmmt) cc_final: 0.8953 (mmmt) REVERT: DV 95 LYS cc_start: 0.9084 (mmmt) cc_final: 0.8744 (mmmt) REVERT: DX 95 LYS cc_start: 0.9154 (mmmt) cc_final: 0.8923 (mmmt) REVERT: DZ 95 LYS cc_start: 0.9123 (mmmt) cc_final: 0.8919 (mmmt) REVERT: D2 95 LYS cc_start: 0.9094 (mmmt) cc_final: 0.8849 (mmmt) REVERT: D4 62 MET cc_start: 0.8409 (mmm) cc_final: 0.8094 (mmm) REVERT: D4 69 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.8934 (t80) REVERT: D4 95 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8667 (mmmt) outliers start: 319 outliers final: 254 residues processed: 2642 average time/residue: 1.1227 time to fit residues: 5268.5993 Evaluate side-chains 2573 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 2311 time to evaluate : 11.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain W residue 27 SER Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 27 SER Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 27 SER Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A9 residue 68 PHE Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 68 PHE Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CC residue 68 PHE Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CO residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 68 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 83 LEU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 68 PHE Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 68 PHE Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 68 PHE Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C7 residue 83 LEU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 68 PHE Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DB residue 68 PHE Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 83 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 68 PHE Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 83 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DN residue 68 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 68 PHE Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 68 PHE Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 68 PHE Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 83 LEU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 68 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1642 optimal weight: 5.9990 chunk 1249 optimal weight: 5.9990 chunk 862 optimal weight: 9.9990 chunk 183 optimal weight: 9.9990 chunk 793 optimal weight: 7.9990 chunk 1116 optimal weight: 5.9990 chunk 1668 optimal weight: 5.9990 chunk 1765 optimal weight: 7.9990 chunk 871 optimal weight: 6.9990 chunk 1580 optimal weight: 6.9990 chunk 475 optimal weight: 3.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 60 ASN F 60 ASN H 60 ASN L 60 ASN O 44 ASN P 60 ASN Q 56 HIS T 60 ASN U 60 ASN X 60 ASN Y 60 ASN 0 60 ASN 2 60 ASN 3 60 ASN 4 60 ASN 6 60 ASN 7 56 HIS 9 56 HIS b 60 ASN c 44 ASN c 60 ASN g 60 ASN h 60 ASN j 60 ASN o 60 ASN p 60 ASN q 60 ASN r 60 ASN s 60 ASN u 60 ASN v 60 ASN w 60 ASN x 60 ASN y 60 ASN z 60 ASN AA 60 ASN AB 56 HIS AB 60 ASN AD 56 HIS AE 60 ASN AF 60 ASN AH 56 HIS AI 60 ASN AJ 60 ASN AL 60 ASN AM 60 ASN AO 60 ASN AP 60 ASN AR 60 ASN AS 56 HIS AT 60 ASN AV 60 ASN AW 60 ASN AX 60 ASN AY 60 ASN AZ 60 ASN A0 60 ASN A1 60 ASN A2 60 ASN A3 60 ASN A4 60 ASN A5 60 ASN A8 60 ASN A9 60 ASN BA 60 ASN BE 60 ASN BF 60 ASN BG 60 ASN BI 60 ASN BK 60 ASN BN 44 ASN BN 60 ASN BO 60 ASN BQ 60 ASN BT 60 ASN BU 60 ASN BV 60 ASN BW 60 ASN B0 60 ASN B3 60 ASN B5 60 ASN B6 60 ASN B8 60 ASN CB 60 ASN CC 60 ASN CE 60 ASN CG 60 ASN CH 60 ASN CI 60 ASN CK 56 HIS CL 60 ASN CM 60 ASN CO 60 ASN CP 60 ASN CQ 60 ASN CS 60 ASN CT 60 ASN CU 60 ASN CV 60 ASN CX 60 ASN CY 60 ASN C1 60 ASN C4 60 ASN C5 60 ASN C6 60 ASN C8 60 ASN C9 60 ASN DA 60 ASN DB 60 ASN DC 60 ASN DE 60 ASN DF 60 ASN DG 60 ASN DH 60 ASN DI 60 ASN DK 60 ASN DN 60 ASN DO 56 HIS DP 60 ASN DQ 60 ASN DR 60 ASN DT 60 ASN DV 60 ASN DX 60 ASN DY 56 HIS D0 60 ASN D1 56 HIS D2 56 HIS D3 60 ASN D4 56 HIS D5 60 ASN D6 60 ASN Total number of N/Q/H flips: 132 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8847 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 142303 Z= 0.316 Angle : 0.698 10.862 194677 Z= 0.356 Chirality : 0.044 0.139 25578 Planarity : 0.006 0.040 23345 Dihedral : 4.190 14.344 19285 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.33 % Favored : 94.66 % Rotamer: Outliers : 2.94 % Allowed : 23.07 % Favored : 73.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.41 (0.07), residues: 18676 helix: 3.28 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.14 (0.09), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HISCW 56 PHE 0.018 0.002 PHEAD 34 TYR 0.017 0.001 TYR l 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2767 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 2319 time to evaluate : 14.142 Fit side-chains REVERT: B 95 LYS cc_start: 0.9286 (mmmt) cc_final: 0.9022 (tmtt) REVERT: C 95 LYS cc_start: 0.9322 (mmmt) cc_final: 0.8687 (tmtt) REVERT: D 95 LYS cc_start: 0.9195 (mmmt) cc_final: 0.8811 (tmtt) REVERT: E 93 MET cc_start: 0.9412 (tpp) cc_final: 0.8796 (mpp) REVERT: E 95 LYS cc_start: 0.9355 (mmmt) cc_final: 0.8777 (tmtt) REVERT: F 95 LYS cc_start: 0.9249 (mmmt) cc_final: 0.8608 (tmtt) REVERT: G 95 LYS cc_start: 0.9245 (mmmt) cc_final: 0.8576 (tmtt) REVERT: H 91 ILE cc_start: 0.9323 (mm) cc_final: 0.8972 (mm) REVERT: H 95 LYS cc_start: 0.9219 (mmmt) cc_final: 0.8743 (tmtt) REVERT: J 95 LYS cc_start: 0.8997 (mmmt) cc_final: 0.8768 (mmmt) REVERT: K 44 ASN cc_start: 0.9200 (t0) cc_final: 0.8678 (p0) REVERT: K 95 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8969 (mmtt) REVERT: M 95 LYS cc_start: 0.9253 (mmtt) cc_final: 0.8903 (mmmt) REVERT: N 95 LYS cc_start: 0.9055 (mmmt) cc_final: 0.8853 (mmmt) REVERT: O 5 THR cc_start: 0.8139 (p) cc_final: 0.7896 (p) REVERT: Q 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8655 (p0) REVERT: R 5 THR cc_start: 0.7935 (p) cc_final: 0.7460 (t) REVERT: T 5 THR cc_start: 0.7583 (p) cc_final: 0.7213 (p) REVERT: X 83 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9191 (mm) REVERT: Z 44 ASN cc_start: 0.9403 (p0) cc_final: 0.9193 (p0) REVERT: 1 93 MET cc_start: 0.9392 (tpp) cc_final: 0.9179 (mmm) REVERT: 3 95 LYS cc_start: 0.9068 (mmmt) cc_final: 0.8835 (mmmt) REVERT: 5 44 ASN cc_start: 0.9080 (t0) cc_final: 0.8463 (p0) REVERT: 5 95 LYS cc_start: 0.9240 (mmmt) cc_final: 0.8626 (mmmm) REVERT: a 93 MET cc_start: 0.9433 (tpp) cc_final: 0.9148 (tpp) REVERT: f 95 LYS cc_start: 0.9121 (mmtt) cc_final: 0.8886 (mmmt) REVERT: h 95 LYS cc_start: 0.9018 (mmmt) cc_final: 0.8778 (mmmt) REVERT: j 95 LYS cc_start: 0.9161 (mmmt) cc_final: 0.8950 (mmmt) REVERT: k 83 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9022 (mm) REVERT: k 95 LYS cc_start: 0.9258 (mmtt) cc_final: 0.8898 (mmmt) REVERT: l 44 ASN cc_start: 0.9091 (t0) cc_final: 0.8433 (p0) REVERT: n 26 LEU cc_start: 0.9358 (mt) cc_final: 0.9140 (mp) REVERT: o 83 LEU cc_start: 0.9446 (OUTLIER) cc_final: 0.9107 (mm) REVERT: v 91 ILE cc_start: 0.9537 (mm) cc_final: 0.9308 (mm) REVERT: v 94 GLU cc_start: 0.8788 (pm20) cc_final: 0.7830 (pm20) REVERT: v 95 LYS cc_start: 0.9193 (mmtt) cc_final: 0.8859 (mmmt) REVERT: x 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8566 (p0) REVERT: AB 44 ASN cc_start: 0.9127 (t0) cc_final: 0.8544 (p0) REVERT: AB 93 MET cc_start: 0.9184 (OUTLIER) cc_final: 0.8940 (mmm) REVERT: AC 5 THR cc_start: 0.7955 (p) cc_final: 0.7737 (p) REVERT: AC 8 PHE cc_start: 0.8125 (t80) cc_final: 0.7919 (t80) REVERT: AC 95 LYS cc_start: 0.9038 (mmmt) cc_final: 0.8837 (mmmt) REVERT: AD 94 GLU cc_start: 0.8668 (pm20) cc_final: 0.8394 (pm20) REVERT: AD 95 LYS cc_start: 0.9238 (mmmt) cc_final: 0.8600 (mmmm) REVERT: AG 93 MET cc_start: 0.9006 (mmm) cc_final: 0.8687 (tpp) REVERT: AI 95 LYS cc_start: 0.9099 (mmmt) cc_final: 0.8658 (mmmt) REVERT: AJ 5 THR cc_start: 0.7232 (p) cc_final: 0.6737 (p) REVERT: AJ 95 LYS cc_start: 0.9111 (mmmt) cc_final: 0.8823 (mmmt) REVERT: AK 93 MET cc_start: 0.9113 (OUTLIER) cc_final: 0.8884 (mmm) REVERT: AO 95 LYS cc_start: 0.9285 (mmtt) cc_final: 0.9068 (mmtt) REVERT: AP 95 LYS cc_start: 0.9145 (mmmt) cc_final: 0.8883 (mmmt) REVERT: AR 95 LYS cc_start: 0.9113 (mmmt) cc_final: 0.8894 (mmmt) REVERT: AS 44 ASN cc_start: 0.9207 (t0) cc_final: 0.8647 (p0) REVERT: AS 95 LYS cc_start: 0.9281 (mmtt) cc_final: 0.8906 (mmmt) REVERT: AX 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8631 (p0) REVERT: AX 93 MET cc_start: 0.9203 (OUTLIER) cc_final: 0.8984 (mmm) REVERT: AY 44 ASN cc_start: 0.9156 (t0) cc_final: 0.8632 (p0) REVERT: AZ 44 ASN cc_start: 0.9186 (t0) cc_final: 0.8549 (p0) REVERT: A2 83 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9075 (mm) REVERT: A3 83 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.9112 (mm) REVERT: A5 44 ASN cc_start: 0.9131 (t0) cc_final: 0.8539 (p0) REVERT: A5 95 LYS cc_start: 0.9171 (mmmt) cc_final: 0.8965 (mmmt) REVERT: A 95 LYS cc_start: 0.9236 (mmmt) cc_final: 0.8977 (mmmt) REVERT: BI 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8413 (p0) REVERT: BL 62 MET cc_start: 0.9044 (mmm) cc_final: 0.8786 (mmm) REVERT: BN 95 LYS cc_start: 0.9152 (mmtt) cc_final: 0.8918 (mmmt) REVERT: BO 95 LYS cc_start: 0.9099 (mmmt) cc_final: 0.8874 (mmmt) REVERT: BP 95 LYS cc_start: 0.9245 (mmtt) cc_final: 0.8911 (mmmt) REVERT: BR 5 THR cc_start: 0.7906 (p) cc_final: 0.7445 (t) REVERT: BZ 34 PHE cc_start: 0.8979 (t80) cc_final: 0.8699 (t80) REVERT: B0 83 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9172 (mm) REVERT: B1 44 ASN cc_start: 0.9225 (t0) cc_final: 0.8668 (p0) REVERT: B2 34 PHE cc_start: 0.9200 (t80) cc_final: 0.8963 (t80) REVERT: B4 34 PHE cc_start: 0.9069 (t80) cc_final: 0.8858 (t80) REVERT: B5 83 LEU cc_start: 0.9456 (OUTLIER) cc_final: 0.9164 (mm) REVERT: CA 91 ILE cc_start: 0.9310 (mm) cc_final: 0.9087 (mm) REVERT: CD 34 PHE cc_start: 0.9094 (t80) cc_final: 0.8887 (t80) REVERT: CD 44 ASN cc_start: 0.9229 (t0) cc_final: 0.8668 (p0) REVERT: CD 95 LYS cc_start: 0.9110 (mmmt) cc_final: 0.8667 (mmmt) REVERT: CF 95 LYS cc_start: 0.9218 (mmmt) cc_final: 0.8881 (mmmt) REVERT: CJ 95 LYS cc_start: 0.9265 (mmtt) cc_final: 0.9047 (mmtt) REVERT: CL 95 LYS cc_start: 0.9101 (mmtt) cc_final: 0.8871 (mmmt) REVERT: CP 5 THR cc_start: 0.8002 (p) cc_final: 0.7524 (t) REVERT: CR 95 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8722 (mmmt) REVERT: C0 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8574 (p0) REVERT: C3 44 ASN cc_start: 0.9172 (t0) cc_final: 0.8607 (p0) REVERT: C3 83 LEU cc_start: 0.9456 (OUTLIER) cc_final: 0.9168 (mm) REVERT: C3 95 LYS cc_start: 0.9014 (mmmt) cc_final: 0.8599 (mmmt) REVERT: C5 83 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9182 (mm) REVERT: C8 91 ILE cc_start: 0.9291 (mm) cc_final: 0.9050 (mm) REVERT: DB 44 ASN cc_start: 0.9255 (t0) cc_final: 0.8727 (p0) REVERT: DD 95 LYS cc_start: 0.9135 (mmmt) cc_final: 0.8762 (mmmt) REVERT: DF 62 MET cc_start: 0.9185 (mmp) cc_final: 0.8971 (mmt) REVERT: DF 95 LYS cc_start: 0.9026 (mmmt) cc_final: 0.8621 (mmmt) REVERT: DO 95 LYS cc_start: 0.9234 (mmtt) cc_final: 0.9025 (mmmt) REVERT: DV 95 LYS cc_start: 0.9193 (mmmt) cc_final: 0.8933 (mmmt) REVERT: DY 44 ASN cc_start: 0.9115 (t0) cc_final: 0.8617 (p0) REVERT: DY 95 LYS cc_start: 0.8895 (mmmt) cc_final: 0.8686 (mmmt) REVERT: D1 95 LYS cc_start: 0.8930 (mmmt) cc_final: 0.8551 (mmmt) REVERT: D4 69 PHE cc_start: 0.9448 (OUTLIER) cc_final: 0.9032 (t80) REVERT: D5 44 ASN cc_start: 0.9136 (t0) cc_final: 0.8656 (p0) outliers start: 448 outliers final: 291 residues processed: 2724 average time/residue: 1.1075 time to fit residues: 5373.4821 Evaluate side-chains 2600 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 2296 time to evaluate : 10.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 76 LEU Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain H residue 27 SER Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 76 LEU Chi-restraints excluded: chain M residue 76 LEU Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 76 LEU Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 1 residue 76 LEU Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain e residue 76 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain k residue 76 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain r residue 27 SER Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain y residue 76 LEU Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain z residue 76 LEU Chi-restraints excluded: chain AB residue 27 SER Chi-restraints excluded: chain AB residue 93 MET Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AC residue 83 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 27 SER Chi-restraints excluded: chain AK residue 76 LEU Chi-restraints excluded: chain AK residue 93 MET Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AM residue 76 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 76 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 27 SER Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 93 MET Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 27 SER Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 76 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 27 SER Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 76 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 27 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 76 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 76 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BS residue 93 MET Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 83 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BY residue 76 LEU Chi-restraints excluded: chain BY residue 93 MET Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 27 SER Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 27 SER Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 76 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CH residue 27 SER Chi-restraints excluded: chain CH residue 76 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 93 MET Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 27 SER Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 93 MET Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CO residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 76 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 83 LEU Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 76 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 76 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 76 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 76 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 83 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 27 SER Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 76 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1470 optimal weight: 5.9990 chunk 1002 optimal weight: 5.9990 chunk 25 optimal weight: 6.9990 chunk 1314 optimal weight: 10.0000 chunk 728 optimal weight: 0.9990 chunk 1506 optimal weight: 5.9990 chunk 1220 optimal weight: 9.9990 chunk 2 optimal weight: 1.9990 chunk 901 optimal weight: 3.9990 chunk 1585 optimal weight: 5.9990 chunk 445 optimal weight: 9.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS D 44 ASN E 44 ASN H 44 ASN N 44 ASN N 60 ASN O 60 ASN Q 56 HIS Q 60 ASN W 44 ASN 1 60 ASN 7 60 ASN a 60 ASN e 60 ASN f 60 ASN i 60 ASN m 60 ASN q 56 HIS q 60 ASN AB 56 HIS AD 60 ASN AG 60 ASN AS 60 ASN AU 60 ASN AY 56 HIS A4 56 HIS A7 60 ASN BC 56 HIS BD 60 ASN BJ 56 HIS BL 60 ASN BM 60 ASN BU 56 HIS BV 56 HIS BY 60 ASN B1 60 ASN CA 60 ASN CK 56 HIS CK 60 ASN CN 56 HIS CT 56 HIS C2 60 ASN C3 60 ASN DF 56 HIS DL 56 HIS DO 56 HIS DO 60 ASN DR 56 HIS DU 60 ASN DY 60 ASN DZ 56 HIS D1 56 HIS D1 60 ASN D2 56 HIS D2 60 ASN D4 56 HIS D4 60 ASN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8832 moved from start: 0.2491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 142303 Z= 0.264 Angle : 0.688 12.204 194677 Z= 0.348 Chirality : 0.043 0.143 25578 Planarity : 0.006 0.041 23345 Dihedral : 4.207 14.573 19285 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.91 % Favored : 94.09 % Rotamer: Outliers : 4.04 % Allowed : 24.03 % Favored : 71.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.34 (0.07), residues: 18676 helix: 3.24 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.14 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISAN 56 PHE 0.019 0.001 PHECM 34 TYR 0.014 0.001 TYRDO 73 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2982 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 615 poor density : 2367 time to evaluate : 11.388 Fit side-chains revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9161 (t0) cc_final: 0.8543 (p0) REVERT: B 95 LYS cc_start: 0.9278 (mmmt) cc_final: 0.9045 (tmtt) REVERT: C 95 LYS cc_start: 0.9283 (mmmt) cc_final: 0.8610 (tmtt) REVERT: D 95 LYS cc_start: 0.9189 (mmmt) cc_final: 0.8743 (tmtt) REVERT: E 93 MET cc_start: 0.9468 (tpp) cc_final: 0.8773 (mpp) REVERT: E 95 LYS cc_start: 0.9324 (mmmt) cc_final: 0.8792 (tmtt) REVERT: F 95 LYS cc_start: 0.9212 (mmmt) cc_final: 0.8546 (tmtt) REVERT: G 95 LYS cc_start: 0.9181 (mmmt) cc_final: 0.8493 (tmtt) REVERT: H 95 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8578 (tmtt) REVERT: K 44 ASN cc_start: 0.9241 (t0) cc_final: 0.8670 (p0) REVERT: L 95 LYS cc_start: 0.9022 (mmtt) cc_final: 0.8805 (mmmt) REVERT: M 95 LYS cc_start: 0.9225 (mmtt) cc_final: 0.8846 (mmmt) REVERT: N 95 LYS cc_start: 0.9049 (mmmt) cc_final: 0.8836 (mmmt) REVERT: P 95 LYS cc_start: 0.9186 (mmtt) cc_final: 0.8982 (mmmt) REVERT: S 62 MET cc_start: 0.9230 (mmm) cc_final: 0.8802 (mmm) REVERT: T 5 THR cc_start: 0.7544 (p) cc_final: 0.7305 (p) REVERT: U 95 LYS cc_start: 0.9143 (mmmt) cc_final: 0.8639 (mmmt) REVERT: X 83 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9173 (mm) REVERT: Z 44 ASN cc_start: 0.9450 (p0) cc_final: 0.9240 (p0) REVERT: 2 5 THR cc_start: 0.7628 (p) cc_final: 0.7060 (t) REVERT: 4 44 ASN cc_start: 0.9230 (t0) cc_final: 0.8784 (p0) REVERT: 5 44 ASN cc_start: 0.9150 (t0) cc_final: 0.8551 (p0) REVERT: 5 95 LYS cc_start: 0.9211 (mmmt) cc_final: 0.8631 (mmmt) REVERT: 8 95 LYS cc_start: 0.9023 (mmmt) cc_final: 0.8450 (mmmt) REVERT: c 44 ASN cc_start: 0.9209 (t0) cc_final: 0.8746 (p0) REVERT: c 94 GLU cc_start: 0.8685 (pm20) cc_final: 0.8324 (pm20) REVERT: c 95 LYS cc_start: 0.9154 (mmtt) cc_final: 0.8718 (mmmt) REVERT: d 94 GLU cc_start: 0.8633 (pm20) cc_final: 0.7725 (pm20) REVERT: d 95 LYS cc_start: 0.9042 (mmtt) cc_final: 0.8791 (mmmt) REVERT: f 95 LYS cc_start: 0.9063 (mmtt) cc_final: 0.8843 (mmmt) REVERT: g 95 LYS cc_start: 0.9225 (mmtt) cc_final: 0.8956 (mmmt) REVERT: k 83 LEU cc_start: 0.9446 (OUTLIER) cc_final: 0.9030 (mm) REVERT: k 95 LYS cc_start: 0.9241 (mmtt) cc_final: 0.8871 (mmmt) REVERT: n 26 LEU cc_start: 0.9378 (mt) cc_final: 0.9163 (mp) REVERT: o 83 LEU cc_start: 0.9448 (OUTLIER) cc_final: 0.9120 (mm) REVERT: v 94 GLU cc_start: 0.8731 (pm20) cc_final: 0.8361 (pm20) REVERT: v 95 LYS cc_start: 0.9136 (mmtt) cc_final: 0.8914 (mmmt) REVERT: x 44 ASN cc_start: 0.9180 (t0) cc_final: 0.8581 (p0) REVERT: AA 91 ILE cc_start: 0.9350 (mm) cc_final: 0.9126 (mm) REVERT: AB 44 ASN cc_start: 0.9165 (t0) cc_final: 0.8588 (p0) REVERT: AB 93 MET cc_start: 0.9153 (OUTLIER) cc_final: 0.8898 (mmm) REVERT: AC 5 THR cc_start: 0.7968 (p) cc_final: 0.7624 (p) REVERT: AE 95 LYS cc_start: 0.9051 (mmmt) cc_final: 0.8739 (mmmt) REVERT: AF 95 LYS cc_start: 0.9050 (mmmt) cc_final: 0.8848 (mmmt) REVERT: AG 93 MET cc_start: 0.8982 (mmm) cc_final: 0.8634 (tpp) REVERT: AJ 5 THR cc_start: 0.7259 (p) cc_final: 0.6784 (p) REVERT: AJ 95 LYS cc_start: 0.9090 (mmmt) cc_final: 0.8773 (mmmt) REVERT: AP 95 LYS cc_start: 0.9152 (mmmt) cc_final: 0.8814 (mmmt) REVERT: AS 31 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9246 (mm) REVERT: AS 44 ASN cc_start: 0.9241 (t0) cc_final: 0.8679 (p0) REVERT: AS 62 MET cc_start: 0.9246 (mmp) cc_final: 0.9018 (mmt) REVERT: AS 95 LYS cc_start: 0.9241 (mmtt) cc_final: 0.8842 (mmmt) REVERT: AX 34 PHE cc_start: 0.9080 (t80) cc_final: 0.8875 (t80) REVERT: AX 44 ASN cc_start: 0.9246 (t0) cc_final: 0.8610 (p0) REVERT: AX 93 MET cc_start: 0.9174 (OUTLIER) cc_final: 0.8928 (mmm) REVERT: AY 44 ASN cc_start: 0.9184 (t0) cc_final: 0.8658 (p0) REVERT: AZ 31 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9269 (mm) REVERT: AZ 44 ASN cc_start: 0.9191 (t0) cc_final: 0.8578 (p0) REVERT: A2 83 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9078 (mm) REVERT: A3 83 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9114 (mm) REVERT: A5 44 ASN cc_start: 0.9165 (t0) cc_final: 0.8543 (p0) REVERT: A5 95 LYS cc_start: 0.9152 (mmmt) cc_final: 0.8828 (mmmt) REVERT: A 95 LYS cc_start: 0.9241 (mmmt) cc_final: 0.8912 (mmmt) REVERT: BD 95 LYS cc_start: 0.9131 (mmmt) cc_final: 0.8896 (mmmt) REVERT: BL 91 ILE cc_start: 0.9362 (mm) cc_final: 0.9130 (mm) REVERT: BM 93 MET cc_start: 0.9064 (OUTLIER) cc_final: 0.8775 (mmm) REVERT: BM 95 LYS cc_start: 0.9142 (mmmt) cc_final: 0.8811 (mmmt) REVERT: BN 34 PHE cc_start: 0.8921 (t80) cc_final: 0.8656 (t80) REVERT: BN 95 LYS cc_start: 0.9138 (mmtt) cc_final: 0.8863 (mmmt) REVERT: BP 31 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9200 (mm) REVERT: BP 95 LYS cc_start: 0.9260 (mmtt) cc_final: 0.8890 (mmmt) REVERT: BR 94 GLU cc_start: 0.8725 (pm20) cc_final: 0.8422 (pm20) REVERT: BS 34 PHE cc_start: 0.9011 (t80) cc_final: 0.8777 (t80) REVERT: BT 31 LEU cc_start: 0.9549 (OUTLIER) cc_final: 0.9270 (mm) REVERT: BW 31 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9277 (mm) REVERT: BX 31 LEU cc_start: 0.9536 (OUTLIER) cc_final: 0.9256 (mm) REVERT: BZ 34 PHE cc_start: 0.9000 (t80) cc_final: 0.8698 (t80) REVERT: B1 31 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9316 (mm) REVERT: B1 44 ASN cc_start: 0.9219 (t0) cc_final: 0.8604 (p0) REVERT: B5 83 LEU cc_start: 0.9464 (OUTLIER) cc_final: 0.9166 (mm) REVERT: CA 91 ILE cc_start: 0.9311 (mm) cc_final: 0.9049 (mm) REVERT: CD 44 ASN cc_start: 0.9257 (t0) cc_final: 0.8642 (p0) REVERT: CF 95 LYS cc_start: 0.9212 (mmmt) cc_final: 0.8826 (mmmt) REVERT: CJ 91 ILE cc_start: 0.9342 (mm) cc_final: 0.9131 (mm) REVERT: CL 95 LYS cc_start: 0.9094 (mmtt) cc_final: 0.8822 (mmmt) REVERT: CN 31 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.9262 (mm) REVERT: CO 95 LYS cc_start: 0.9160 (mmmt) cc_final: 0.8954 (mmmt) REVERT: CP 94 GLU cc_start: 0.8742 (pm20) cc_final: 0.8441 (pm20) REVERT: CU 31 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.9283 (mm) REVERT: CV 31 LEU cc_start: 0.9531 (OUTLIER) cc_final: 0.9246 (mm) REVERT: CZ 31 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9314 (mm) REVERT: C0 44 ASN cc_start: 0.9162 (t0) cc_final: 0.8563 (p0) REVERT: C0 95 LYS cc_start: 0.9124 (mmtt) cc_final: 0.8788 (mmmt) REVERT: C3 44 ASN cc_start: 0.9194 (t0) cc_final: 0.8632 (p0) REVERT: C3 83 LEU cc_start: 0.9483 (OUTLIER) cc_final: 0.9195 (mm) REVERT: C5 83 LEU cc_start: 0.9459 (OUTLIER) cc_final: 0.9175 (mm) REVERT: C8 91 ILE cc_start: 0.9295 (mm) cc_final: 0.9060 (mm) REVERT: C8 95 LYS cc_start: 0.9073 (mmmt) cc_final: 0.8867 (mmmt) REVERT: DB 44 ASN cc_start: 0.9255 (t0) cc_final: 0.8646 (p0) REVERT: DF 95 LYS cc_start: 0.9033 (mmmt) cc_final: 0.8825 (mmmt) REVERT: DG 31 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9244 (mm) REVERT: DH 91 ILE cc_start: 0.9358 (mm) cc_final: 0.9109 (mm) REVERT: DI 95 LYS cc_start: 0.9083 (mmmt) cc_final: 0.8867 (mmmt) REVERT: DJ 95 LYS cc_start: 0.9050 (mmtt) cc_final: 0.8849 (mmmt) REVERT: DL 95 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8772 (mmmt) REVERT: DM 31 LEU cc_start: 0.9550 (OUTLIER) cc_final: 0.9258 (mm) REVERT: DN 5 THR cc_start: 0.7951 (p) cc_final: 0.7410 (t) REVERT: DN 94 GLU cc_start: 0.8691 (pm20) cc_final: 0.8431 (pm20) REVERT: DP 31 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9264 (mm) REVERT: DS 31 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9209 (mm) REVERT: DT 31 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9245 (mm) REVERT: DV 95 LYS cc_start: 0.9193 (mmmt) cc_final: 0.8934 (mmmt) REVERT: DX 31 LEU cc_start: 0.9559 (OUTLIER) cc_final: 0.9304 (mm) REVERT: DY 44 ASN cc_start: 0.9122 (t0) cc_final: 0.8602 (p0) REVERT: DZ 31 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9280 (mm) REVERT: D4 69 PHE cc_start: 0.9426 (OUTLIER) cc_final: 0.9024 (t80) REVERT: D5 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8584 (p0) outliers start: 615 outliers final: 315 residues processed: 2916 average time/residue: 1.1124 time to fit residues: 5808.5997 Evaluate side-chains 2678 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 2333 time to evaluate : 11.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain H residue 27 SER Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain P residue 94 GLU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 76 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain r residue 27 SER Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 93 MET Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AB residue 93 MET Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AC residue 83 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AE residue 76 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AJ residue 93 MET Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AT residue 83 LEU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 27 SER Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 93 MET Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 31 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 27 SER Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 76 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 76 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 27 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 93 MET Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 76 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BQ residue 94 GLU Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 83 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BY residue 62 MET Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 27 SER Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B8 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain B9 residue 76 LEU Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CL residue 94 GLU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CO residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 94 GLU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 68 PHE Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DB residue 68 PHE Chi-restraints excluded: chain DB residue 76 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 83 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 76 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DM residue 83 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DN residue 68 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 68 PHE Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DR residue 94 GLU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 83 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 27 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 68 PHE Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D4 residue 94 GLU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 594 optimal weight: 4.9990 chunk 1590 optimal weight: 2.9990 chunk 349 optimal weight: 5.9990 chunk 1036 optimal weight: 5.9990 chunk 435 optimal weight: 2.9990 chunk 1767 optimal weight: 10.0000 chunk 1467 optimal weight: 0.9980 chunk 818 optimal weight: 6.9990 chunk 146 optimal weight: 6.9990 chunk 584 optimal weight: 0.9990 chunk 928 optimal weight: 6.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 56 HIS Q 60 ASN 7 44 ASN 8 56 HIS d 56 HIS j 44 ASN k 56 HIS q 56 HIS AB 60 ASN AN 56 HIS AR 44 ASN AY 56 HIS AY 60 ASN A4 56 HIS A4 60 ASN BJ 60 ASN BN 44 ASN BR 56 HIS BU 56 HIS BU 60 ASN BV 56 HIS BV 60 ASN BX 56 HIS B4 60 ASN CD 56 HIS CJ 56 HIS CK 60 ASN CT 56 HIS CT 60 ASN C0 56 HIS DF 56 HIS DF 60 ASN DM 56 HIS DR 56 HIS DR 60 ASN DS 56 HIS DU 44 ASN D2 60 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8816 moved from start: 0.2648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 142303 Z= 0.247 Angle : 0.711 12.688 194677 Z= 0.352 Chirality : 0.043 0.153 25578 Planarity : 0.006 0.043 23345 Dihedral : 4.233 17.375 19285 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 11.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.53 % Favored : 94.47 % Rotamer: Outliers : 3.09 % Allowed : 24.95 % Favored : 71.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.16 (0.07), residues: 18676 helix: 3.11 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.18 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBX 56 PHE 0.022 0.001 PHECD 34 TYR 0.014 0.001 TYR Q 73 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2891 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 2421 time to evaluate : 11.195 Fit side-chains REVERT: B 95 LYS cc_start: 0.9291 (mmmt) cc_final: 0.9040 (tmtt) REVERT: C 95 LYS cc_start: 0.9220 (mmmt) cc_final: 0.8497 (tmtt) REVERT: D 31 LEU cc_start: 0.9530 (OUTLIER) cc_final: 0.9329 (mm) REVERT: D 95 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8727 (tmtt) REVERT: E 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8838 (p0) REVERT: E 93 MET cc_start: 0.9455 (tpp) cc_final: 0.9019 (tpp) REVERT: E 95 LYS cc_start: 0.9265 (mmmt) cc_final: 0.8751 (tmtt) REVERT: F 31 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9251 (mm) REVERT: F 95 LYS cc_start: 0.9221 (OUTLIER) cc_final: 0.8550 (tmtt) REVERT: G 31 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9301 (mm) REVERT: G 95 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8434 (tmtt) REVERT: H 44 ASN cc_start: 0.9225 (t0) cc_final: 0.8679 (p0) REVERT: H 95 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8579 (tmtt) REVERT: J 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8773 (mmmt) REVERT: K 95 LYS cc_start: 0.9244 (mmtt) cc_final: 0.9020 (mmmt) REVERT: L 44 ASN cc_start: 0.9188 (t0) cc_final: 0.8853 (p0) REVERT: L 94 GLU cc_start: 0.8410 (pm20) cc_final: 0.7265 (pm20) REVERT: L 95 LYS cc_start: 0.9067 (mmtt) cc_final: 0.8781 (mmmt) REVERT: M 62 MET cc_start: 0.9247 (mmp) cc_final: 0.9006 (mmt) REVERT: M 95 LYS cc_start: 0.9215 (mmtt) cc_final: 0.8764 (mmmt) REVERT: N 44 ASN cc_start: 0.9160 (t0) cc_final: 0.8681 (p0) REVERT: N 95 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8797 (mmmt) REVERT: O 5 THR cc_start: 0.7891 (p) cc_final: 0.7243 (t) REVERT: O 94 GLU cc_start: 0.8714 (pm20) cc_final: 0.8384 (pm20) REVERT: O 95 LYS cc_start: 0.9001 (mmtt) cc_final: 0.8780 (mmmt) REVERT: R 95 LYS cc_start: 0.9074 (mmmt) cc_final: 0.8862 (mmmt) REVERT: W 44 ASN cc_start: 0.9204 (t0) cc_final: 0.8759 (p0) REVERT: X 83 LEU cc_start: 0.9364 (OUTLIER) cc_final: 0.9153 (mm) REVERT: X 95 LYS cc_start: 0.9163 (mmtt) cc_final: 0.8680 (mmmm) REVERT: 1 95 LYS cc_start: 0.9180 (mmtt) cc_final: 0.8856 (mmmt) REVERT: 2 5 THR cc_start: 0.7514 (p) cc_final: 0.7212 (p) REVERT: 2 95 LYS cc_start: 0.8927 (mmmt) cc_final: 0.8708 (mmmt) REVERT: 3 95 LYS cc_start: 0.9074 (mmmt) cc_final: 0.8808 (mmmt) REVERT: 4 44 ASN cc_start: 0.9210 (t0) cc_final: 0.8677 (p0) REVERT: 5 95 LYS cc_start: 0.9198 (mmmt) cc_final: 0.8630 (mmmt) REVERT: 6 83 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9169 (mm) REVERT: 6 93 MET cc_start: 0.9089 (mmm) cc_final: 0.8681 (tpp) REVERT: b 31 LEU cc_start: 0.9574 (OUTLIER) cc_final: 0.9364 (mm) REVERT: c 95 LYS cc_start: 0.9110 (mmtt) cc_final: 0.8754 (mmmt) REVERT: d 94 GLU cc_start: 0.8534 (pm20) cc_final: 0.7323 (pm20) REVERT: d 95 LYS cc_start: 0.9066 (mmtt) cc_final: 0.8830 (mmmt) REVERT: f 94 GLU cc_start: 0.8869 (pm20) cc_final: 0.8410 (pm20) REVERT: f 95 LYS cc_start: 0.9048 (mmtt) cc_final: 0.8800 (mmmt) REVERT: h 95 LYS cc_start: 0.9314 (mmtt) cc_final: 0.8977 (mmmt) REVERT: i 95 LYS cc_start: 0.9079 (mmmt) cc_final: 0.8863 (mmmt) REVERT: k 95 LYS cc_start: 0.9179 (mmtt) cc_final: 0.8780 (mmmt) REVERT: l 31 LEU cc_start: 0.9584 (OUTLIER) cc_final: 0.9280 (mm) REVERT: l 95 LYS cc_start: 0.8953 (mmmt) cc_final: 0.8700 (mmmt) REVERT: m 5 THR cc_start: 0.7808 (p) cc_final: 0.7502 (p) REVERT: m 95 LYS cc_start: 0.9016 (mmtt) cc_final: 0.8711 (mmmt) REVERT: n 26 LEU cc_start: 0.9378 (mt) cc_final: 0.9153 (mp) REVERT: n 95 LYS cc_start: 0.9145 (mmmt) cc_final: 0.8623 (mmmm) REVERT: o 83 LEU cc_start: 0.9459 (OUTLIER) cc_final: 0.9119 (mm) REVERT: p 95 LYS cc_start: 0.9152 (mmtt) cc_final: 0.8874 (mmmt) REVERT: u 95 LYS cc_start: 0.9009 (mmmt) cc_final: 0.8786 (mmmt) REVERT: AC 44 ASN cc_start: 0.9239 (t0) cc_final: 0.8793 (p0) REVERT: AD 95 LYS cc_start: 0.9137 (mmmt) cc_final: 0.8797 (mmmt) REVERT: AE 95 LYS cc_start: 0.9015 (mmmt) cc_final: 0.8794 (mmmt) REVERT: AG 93 MET cc_start: 0.8963 (mmm) cc_final: 0.8613 (tpp) REVERT: AH 95 LYS cc_start: 0.9212 (mmtt) cc_final: 0.8978 (mmmt) REVERT: AI 95 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8724 (mmmt) REVERT: AJ 5 THR cc_start: 0.7225 (p) cc_final: 0.6731 (p) REVERT: AJ 95 LYS cc_start: 0.9049 (mmmt) cc_final: 0.8737 (mmmt) REVERT: AM 95 LYS cc_start: 0.9061 (mmmt) cc_final: 0.8314 (mmmm) REVERT: AO 95 LYS cc_start: 0.9185 (mmtt) cc_final: 0.8982 (mmtt) REVERT: AP 44 ASN cc_start: 0.9214 (t0) cc_final: 0.8784 (p0) REVERT: AS 31 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9199 (mm) REVERT: AS 44 ASN cc_start: 0.9239 (t0) cc_final: 0.8646 (p0) REVERT: AS 95 LYS cc_start: 0.9183 (mmtt) cc_final: 0.8796 (mmmt) REVERT: AT 95 LYS cc_start: 0.9245 (mmtt) cc_final: 0.9025 (mmmt) REVERT: AU 5 THR cc_start: 0.7963 (p) cc_final: 0.7554 (p) REVERT: AU 95 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8698 (mmmt) REVERT: AX 44 ASN cc_start: 0.9246 (t0) cc_final: 0.8576 (p0) REVERT: AX 93 MET cc_start: 0.9102 (OUTLIER) cc_final: 0.8859 (mmm) REVERT: AY 95 LYS cc_start: 0.9191 (mmtt) cc_final: 0.8941 (mmmt) REVERT: AZ 44 ASN cc_start: 0.9196 (t0) cc_final: 0.8564 (p0) REVERT: A0 31 LEU cc_start: 0.9534 (OUTLIER) cc_final: 0.9252 (mm) REVERT: A2 83 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9074 (mm) REVERT: A3 83 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9087 (mm) REVERT: A5 44 ASN cc_start: 0.9176 (t0) cc_final: 0.8501 (p0) REVERT: A8 5 THR cc_start: 0.7746 (p) cc_final: 0.7458 (p) REVERT: BA 95 LYS cc_start: 0.9142 (mmtt) cc_final: 0.8783 (mmmt) REVERT: BJ 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9222 (mm) REVERT: BL 44 ASN cc_start: 0.9241 (t0) cc_final: 0.8729 (p0) REVERT: BL 95 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8984 (mmmt) REVERT: BM 93 MET cc_start: 0.9015 (mmm) cc_final: 0.8742 (mmm) REVERT: BM 95 LYS cc_start: 0.9021 (mmmt) cc_final: 0.8793 (mmmt) REVERT: BN 5 THR cc_start: 0.7058 (p) cc_final: 0.6618 (p) REVERT: BN 34 PHE cc_start: 0.8922 (t80) cc_final: 0.8644 (t80) REVERT: BP 31 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9175 (mm) REVERT: BP 95 LYS cc_start: 0.9217 (mmtt) cc_final: 0.8813 (mmmt) REVERT: BQ 95 LYS cc_start: 0.8929 (mmmt) cc_final: 0.8682 (mmmt) REVERT: BT 31 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9255 (mm) REVERT: BV 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8735 (p0) REVERT: BW 31 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9264 (mm) REVERT: BW 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8662 (p0) REVERT: BX 31 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9205 (mm) REVERT: BZ 34 PHE cc_start: 0.9009 (t80) cc_final: 0.8751 (t80) REVERT: B1 31 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9280 (mm) REVERT: B1 44 ASN cc_start: 0.9233 (t0) cc_final: 0.8583 (p0) REVERT: B1 95 LYS cc_start: 0.8898 (mmmt) cc_final: 0.8681 (mmmt) REVERT: B5 5 THR cc_start: 0.7610 (p) cc_final: 0.7060 (t) REVERT: B5 83 LEU cc_start: 0.9448 (OUTLIER) cc_final: 0.9150 (mm) REVERT: B8 34 PHE cc_start: 0.9053 (t80) cc_final: 0.8805 (t80) REVERT: CA 91 ILE cc_start: 0.9289 (mm) cc_final: 0.9026 (mm) REVERT: CD 44 ASN cc_start: 0.9250 (t0) cc_final: 0.8603 (p0) REVERT: CH 95 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8814 (mmmt) REVERT: CJ 91 ILE cc_start: 0.9322 (mm) cc_final: 0.9088 (mm) REVERT: CL 5 THR cc_start: 0.6842 (p) cc_final: 0.6407 (p) REVERT: CL 31 LEU cc_start: 0.9552 (OUTLIER) cc_final: 0.9280 (mm) REVERT: CN 31 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9218 (mm) REVERT: CS 91 ILE cc_start: 0.9319 (mm) cc_final: 0.9013 (mm) REVERT: CT 95 LYS cc_start: 0.9163 (mmtt) cc_final: 0.8892 (mmmt) REVERT: CU 31 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9257 (mm) REVERT: CV 31 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9244 (mm) REVERT: CX 95 LYS cc_start: 0.8975 (mmmt) cc_final: 0.8636 (mmmt) REVERT: CZ 31 LEU cc_start: 0.9526 (OUTLIER) cc_final: 0.9297 (mm) REVERT: C0 44 ASN cc_start: 0.9182 (t0) cc_final: 0.8608 (p0) REVERT: C0 95 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8921 (mmtm) REVERT: C3 44 ASN cc_start: 0.9166 (t0) cc_final: 0.8580 (p0) REVERT: C3 83 LEU cc_start: 0.9483 (OUTLIER) cc_final: 0.9189 (mm) REVERT: C4 95 LYS cc_start: 0.9066 (mmtt) cc_final: 0.8532 (mmtt) REVERT: C5 95 LYS cc_start: 0.9132 (mmtt) cc_final: 0.8738 (mmmt) REVERT: C8 91 ILE cc_start: 0.9302 (mm) cc_final: 0.9027 (mm) REVERT: C8 95 LYS cc_start: 0.9012 (mmmt) cc_final: 0.8802 (mmmt) REVERT: C9 95 LYS cc_start: 0.8970 (mmmt) cc_final: 0.8542 (mmmt) REVERT: DB 44 ASN cc_start: 0.9250 (t0) cc_final: 0.8680 (p0) REVERT: DD 95 LYS cc_start: 0.9019 (mmmt) cc_final: 0.8687 (mmmt) REVERT: DE 95 LYS cc_start: 0.9085 (mmmt) cc_final: 0.8818 (mmmt) REVERT: DF 31 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9220 (mm) REVERT: DF 95 LYS cc_start: 0.9034 (mmmt) cc_final: 0.8794 (mmmt) REVERT: DG 31 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9272 (mm) REVERT: DH 91 ILE cc_start: 0.9301 (mm) cc_final: 0.9038 (mm) REVERT: DI 95 LYS cc_start: 0.9000 (mmmt) cc_final: 0.8766 (mmmt) REVERT: DJ 5 THR cc_start: 0.6973 (p) cc_final: 0.6310 (p) REVERT: DJ 95 LYS cc_start: 0.9062 (mmtt) cc_final: 0.8508 (mmmt) REVERT: DL 94 GLU cc_start: 0.8568 (pm20) cc_final: 0.7879 (pm20) REVERT: DL 95 LYS cc_start: 0.9075 (mmtt) cc_final: 0.8703 (mmmt) REVERT: DM 31 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.9260 (mm) REVERT: DM 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8767 (mmmt) REVERT: DO 95 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8977 (mmmt) REVERT: DP 31 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9281 (mm) REVERT: DR 95 LYS cc_start: 0.9051 (mmmt) cc_final: 0.8809 (mmmt) REVERT: DS 31 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9237 (mm) REVERT: DS 95 LYS cc_start: 0.9192 (mmtt) cc_final: 0.8893 (mmmt) REVERT: DT 31 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9225 (mm) REVERT: DV 95 LYS cc_start: 0.9175 (mmmt) cc_final: 0.8924 (mmmt) REVERT: DX 31 LEU cc_start: 0.9528 (OUTLIER) cc_final: 0.9285 (mm) REVERT: DY 44 ASN cc_start: 0.9125 (t0) cc_final: 0.8590 (p0) REVERT: DY 95 LYS cc_start: 0.9217 (mmtt) cc_final: 0.8965 (mmtm) REVERT: DZ 31 LEU cc_start: 0.9489 (OUTLIER) cc_final: 0.9274 (mm) REVERT: D3 95 LYS cc_start: 0.9175 (mmtt) cc_final: 0.8747 (mmmt) REVERT: D4 69 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.8960 (t80) REVERT: D5 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8561 (p0) REVERT: D5 95 LYS cc_start: 0.9259 (mmtm) cc_final: 0.9014 (mmmt) outliers start: 470 outliers final: 315 residues processed: 2795 average time/residue: 1.1463 time to fit residues: 5738.2469 Evaluate side-chains 2673 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 2320 time to evaluate : 11.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain P residue 94 GLU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 68 PHE Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain k residue 91 ILE Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 94 GLU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 93 MET Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain z residue 93 MET Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AC residue 83 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AJ residue 93 MET Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AT residue 83 LEU Chi-restraints excluded: chain AT residue 94 GLU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 93 MET Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A8 residue 94 GLU Chi-restraints excluded: chain A9 residue 68 PHE Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BL residue 94 GLU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BN residue 93 MET Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BQ residue 94 GLU Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 83 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 93 MET Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B5 residue 94 GLU Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B8 residue 18 LEU Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 76 LEU Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CL residue 94 GLU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CO residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 94 GLU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 94 GLU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C6 residue 94 GLU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 68 PHE Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DB residue 68 PHE Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DN residue 68 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DR residue 94 GLU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DT residue 94 GLU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 83 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DX residue 94 GLU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 27 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 68 PHE Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D4 residue 94 GLU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1704 optimal weight: 8.9990 chunk 199 optimal weight: 7.9990 chunk 1007 optimal weight: 8.9990 chunk 1290 optimal weight: 6.9990 chunk 1000 optimal weight: 1.9990 chunk 1488 optimal weight: 7.9990 chunk 987 optimal weight: 0.9980 chunk 1760 optimal weight: 6.9990 chunk 1102 optimal weight: 20.0000 chunk 1073 optimal weight: 5.9990 chunk 812 optimal weight: 2.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN S 60 ASN Z 44 ASN 7 56 HIS AN 60 ASN AY 60 ASN A4 60 ASN BP 56 HIS BR 60 ASN BV 60 ASN BX 60 ASN CD 60 ASN CT 60 ASN C0 60 ASN DD 56 HIS DR 60 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8825 moved from start: 0.2782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 142303 Z= 0.266 Angle : 0.716 14.413 194677 Z= 0.354 Chirality : 0.043 0.139 25578 Planarity : 0.006 0.041 23345 Dihedral : 4.186 18.111 19285 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.82 % Favored : 93.17 % Rotamer: Outliers : 3.03 % Allowed : 26.11 % Favored : 70.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.20 (0.07), residues: 18676 helix: 3.13 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.15 (0.09), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBV 56 PHE 0.019 0.001 PHE w 34 TYR 0.013 0.001 TYRDW 73 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2818 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 2356 time to evaluate : 11.405 Fit side-chains REVERT: C 95 LYS cc_start: 0.9148 (mmmt) cc_final: 0.8390 (tmtt) REVERT: D 44 ASN cc_start: 0.9243 (t0) cc_final: 0.8862 (p0) REVERT: D 95 LYS cc_start: 0.9145 (mmmt) cc_final: 0.8740 (tmtt) REVERT: E 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8798 (p0) REVERT: E 95 LYS cc_start: 0.9244 (mmmt) cc_final: 0.8722 (tmtt) REVERT: F 31 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9237 (mm) REVERT: F 95 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8535 (tmtt) REVERT: G 31 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9290 (mm) REVERT: G 95 LYS cc_start: 0.9150 (OUTLIER) cc_final: 0.8422 (tmtt) REVERT: H 44 ASN cc_start: 0.9249 (t0) cc_final: 0.8690 (p0) REVERT: H 95 LYS cc_start: 0.9140 (OUTLIER) cc_final: 0.8565 (tmtt) REVERT: I 5 THR cc_start: 0.7437 (p) cc_final: 0.6422 (t) REVERT: I 95 LYS cc_start: 0.9209 (mmtt) cc_final: 0.8864 (mmmt) REVERT: J 31 LEU cc_start: 0.9553 (OUTLIER) cc_final: 0.9314 (mm) REVERT: J 95 LYS cc_start: 0.9028 (mmmt) cc_final: 0.8803 (mmmt) REVERT: K 44 ASN cc_start: 0.9204 (t0) cc_final: 0.8646 (p0) REVERT: K 95 LYS cc_start: 0.9249 (mmtt) cc_final: 0.9011 (mmmt) REVERT: L 44 ASN cc_start: 0.9181 (t0) cc_final: 0.8655 (p0) REVERT: L 94 GLU cc_start: 0.8211 (pm20) cc_final: 0.6966 (pm20) REVERT: L 95 LYS cc_start: 0.9108 (mmtt) cc_final: 0.8842 (mmmt) REVERT: M 5 THR cc_start: 0.7733 (p) cc_final: 0.7211 (t) REVERT: M 31 LEU cc_start: 0.9463 (OUTLIER) cc_final: 0.9230 (mm) REVERT: M 62 MET cc_start: 0.9247 (mmp) cc_final: 0.9039 (mmt) REVERT: N 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9195 (mm) REVERT: N 44 ASN cc_start: 0.9163 (t0) cc_final: 0.8617 (p0) REVERT: N 95 LYS cc_start: 0.9074 (mmmt) cc_final: 0.8838 (mmmt) REVERT: O 5 THR cc_start: 0.7898 (p) cc_final: 0.7208 (t) REVERT: O 94 GLU cc_start: 0.8645 (pm20) cc_final: 0.8379 (pm20) REVERT: P 5 THR cc_start: 0.7198 (p) cc_final: 0.6596 (p) REVERT: Q 95 LYS cc_start: 0.8970 (mmmt) cc_final: 0.8404 (mmmm) REVERT: V 5 THR cc_start: 0.7478 (p) cc_final: 0.6727 (p) REVERT: V 95 LYS cc_start: 0.9095 (mmtt) cc_final: 0.8872 (mmmt) REVERT: W 5 THR cc_start: 0.7458 (p) cc_final: 0.7140 (t) REVERT: W 44 ASN cc_start: 0.9223 (t0) cc_final: 0.8726 (p0) REVERT: X 83 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9165 (mm) REVERT: X 94 GLU cc_start: 0.8816 (pm20) cc_final: 0.8611 (pm20) REVERT: X 95 LYS cc_start: 0.9320 (mmtt) cc_final: 0.8914 (mmmm) REVERT: 0 95 LYS cc_start: 0.9039 (mmmt) cc_final: 0.8779 (mmmt) REVERT: 1 95 LYS cc_start: 0.9182 (mmtt) cc_final: 0.8900 (mmmt) REVERT: 2 5 THR cc_start: 0.7609 (p) cc_final: 0.7268 (p) REVERT: 3 95 LYS cc_start: 0.9058 (mmmt) cc_final: 0.8779 (mmmt) REVERT: 4 44 ASN cc_start: 0.9211 (t0) cc_final: 0.8688 (p0) REVERT: 4 95 LYS cc_start: 0.8947 (mmmt) cc_final: 0.8734 (mmmt) REVERT: 5 44 ASN cc_start: 0.9172 (t0) cc_final: 0.8679 (p0) REVERT: 5 95 LYS cc_start: 0.9190 (mmmt) cc_final: 0.8645 (mmmt) REVERT: 6 83 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9189 (mm) REVERT: 6 93 MET cc_start: 0.9116 (mmm) cc_final: 0.8677 (tpp) REVERT: 7 44 ASN cc_start: 0.9201 (t0) cc_final: 0.8823 (p0) REVERT: 7 95 LYS cc_start: 0.9091 (mmtm) cc_final: 0.8738 (mmmt) REVERT: 8 95 LYS cc_start: 0.8956 (mmmt) cc_final: 0.8510 (mmmm) REVERT: 9 95 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8870 (mmmt) REVERT: b 95 LYS cc_start: 0.8868 (mmmt) cc_final: 0.8634 (mmmt) REVERT: c 94 GLU cc_start: 0.8422 (pm20) cc_final: 0.7955 (pm20) REVERT: c 95 LYS cc_start: 0.9137 (mmtt) cc_final: 0.8792 (mmmt) REVERT: d 94 GLU cc_start: 0.8458 (pm20) cc_final: 0.7218 (pm20) REVERT: f 94 GLU cc_start: 0.8773 (pm20) cc_final: 0.8323 (pm20) REVERT: f 95 LYS cc_start: 0.9114 (mmtt) cc_final: 0.8877 (mmmt) REVERT: h 95 LYS cc_start: 0.9296 (mmtt) cc_final: 0.8926 (mmmt) REVERT: i 95 LYS cc_start: 0.9152 (mmmt) cc_final: 0.8555 (mmmm) REVERT: j 44 ASN cc_start: 0.9174 (t0) cc_final: 0.8723 (p0) REVERT: j 95 LYS cc_start: 0.9075 (mmmt) cc_final: 0.8862 (mmmt) REVERT: k 31 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9195 (mm) REVERT: k 95 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8728 (mmmt) REVERT: l 31 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9296 (mm) REVERT: m 5 THR cc_start: 0.7751 (p) cc_final: 0.7336 (p) REVERT: m 95 LYS cc_start: 0.8979 (mmtt) cc_final: 0.8683 (mmmt) REVERT: n 26 LEU cc_start: 0.9412 (mt) cc_final: 0.9202 (mp) REVERT: o 83 LEU cc_start: 0.9440 (OUTLIER) cc_final: 0.9101 (mm) REVERT: s 95 LYS cc_start: 0.9068 (mmmt) cc_final: 0.8844 (mmmt) REVERT: t 5 THR cc_start: 0.7519 (p) cc_final: 0.7226 (p) REVERT: x 44 ASN cc_start: 0.9213 (t0) cc_final: 0.8663 (p0) REVERT: x 95 LYS cc_start: 0.8971 (mmmt) cc_final: 0.8771 (mmmt) REVERT: AB 44 ASN cc_start: 0.9140 (t0) cc_final: 0.8628 (p0) REVERT: AC 44 ASN cc_start: 0.9220 (t0) cc_final: 0.8749 (p0) REVERT: AD 95 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8785 (mmmt) REVERT: AI 95 LYS cc_start: 0.8934 (mmmt) cc_final: 0.8674 (mmmt) REVERT: AJ 5 THR cc_start: 0.7231 (p) cc_final: 0.6994 (p) REVERT: AJ 91 ILE cc_start: 0.9309 (mm) cc_final: 0.9091 (mm) REVERT: AJ 95 LYS cc_start: 0.9036 (mmmt) cc_final: 0.8825 (mmmt) REVERT: AK 93 MET cc_start: 0.9231 (tpp) cc_final: 0.9020 (mmm) REVERT: AM 95 LYS cc_start: 0.9033 (mmmt) cc_final: 0.8343 (mmmm) REVERT: AP 44 ASN cc_start: 0.9228 (t0) cc_final: 0.8755 (p0) REVERT: AP 95 LYS cc_start: 0.9076 (mmmt) cc_final: 0.8566 (mmmm) REVERT: AR 44 ASN cc_start: 0.9150 (t0) cc_final: 0.8690 (p0) REVERT: AR 95 LYS cc_start: 0.9058 (mmmt) cc_final: 0.8772 (mmmt) REVERT: AS 31 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9223 (mm) REVERT: AS 44 ASN cc_start: 0.9266 (t0) cc_final: 0.8700 (p0) REVERT: AS 95 LYS cc_start: 0.9141 (mmtt) cc_final: 0.8851 (mmmt) REVERT: AT 95 LYS cc_start: 0.9207 (mmtt) cc_final: 0.9001 (mmmt) REVERT: AU 5 THR cc_start: 0.7975 (p) cc_final: 0.7439 (p) REVERT: AU 95 LYS cc_start: 0.8984 (mmtt) cc_final: 0.8674 (mmmt) REVERT: AW 31 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9229 (mm) REVERT: AW 91 ILE cc_start: 0.9432 (mm) cc_final: 0.9181 (mm) REVERT: AX 31 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9264 (mm) REVERT: AX 44 ASN cc_start: 0.9260 (t0) cc_final: 0.8624 (p0) REVERT: AX 93 MET cc_start: 0.9054 (OUTLIER) cc_final: 0.8789 (mmm) REVERT: AY 44 ASN cc_start: 0.9132 (t0) cc_final: 0.8588 (p0) REVERT: AZ 44 ASN cc_start: 0.9182 (t0) cc_final: 0.8600 (p0) REVERT: A0 31 LEU cc_start: 0.9516 (OUTLIER) cc_final: 0.9211 (mm) REVERT: A5 44 ASN cc_start: 0.9212 (t0) cc_final: 0.8595 (p0) REVERT: A 95 LYS cc_start: 0.9114 (mmmt) cc_final: 0.8778 (mmmt) REVERT: BC 91 ILE cc_start: 0.9342 (mm) cc_final: 0.9091 (mm) REVERT: BD 44 ASN cc_start: 0.9244 (t0) cc_final: 0.8866 (p0) REVERT: BD 93 MET cc_start: 0.9043 (mmm) cc_final: 0.8652 (tpp) REVERT: BD 95 LYS cc_start: 0.9017 (mmmt) cc_final: 0.8743 (mmmt) REVERT: BG 44 ASN cc_start: 0.9259 (t0) cc_final: 0.8861 (p0) REVERT: BH 95 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8837 (mmmt) REVERT: BI 95 LYS cc_start: 0.9123 (mmtt) cc_final: 0.8835 (mmmt) REVERT: BJ 31 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9246 (mm) REVERT: BJ 95 LYS cc_start: 0.9017 (mmmt) cc_final: 0.8231 (mmmm) REVERT: BK 95 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8753 (mmmt) REVERT: BL 44 ASN cc_start: 0.9173 (t0) cc_final: 0.8690 (p0) REVERT: BN 95 LYS cc_start: 0.9146 (mmtt) cc_final: 0.8926 (mmmt) REVERT: BP 31 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9188 (mm) REVERT: BP 95 LYS cc_start: 0.9197 (mmtt) cc_final: 0.8881 (mmmt) REVERT: BR 5 THR cc_start: 0.7844 (p) cc_final: 0.7432 (p) REVERT: BR 95 LYS cc_start: 0.8960 (mmtt) cc_final: 0.8735 (mmmt) REVERT: BS 95 LYS cc_start: 0.9076 (mmmt) cc_final: 0.8676 (mmmt) REVERT: BT 31 LEU cc_start: 0.9530 (OUTLIER) cc_final: 0.9255 (mm) REVERT: BT 44 ASN cc_start: 0.9177 (t0) cc_final: 0.8747 (p0) REVERT: BV 44 ASN cc_start: 0.9190 (t0) cc_final: 0.8698 (p0) REVERT: BW 31 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9277 (mm) REVERT: BW 44 ASN cc_start: 0.9155 (t0) cc_final: 0.8673 (p0) REVERT: BX 31 LEU cc_start: 0.9498 (OUTLIER) cc_final: 0.9225 (mm) REVERT: BZ 34 PHE cc_start: 0.9049 (t80) cc_final: 0.8802 (t80) REVERT: BZ 95 LYS cc_start: 0.9208 (mmtt) cc_final: 0.8886 (mmmt) REVERT: B0 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8611 (p0) REVERT: B1 31 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9280 (mm) REVERT: B1 44 ASN cc_start: 0.9239 (t0) cc_final: 0.8644 (p0) REVERT: B2 44 ASN cc_start: 0.9209 (t0) cc_final: 0.8746 (p0) REVERT: B5 83 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9141 (mm) REVERT: B6 95 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8693 (mmmt) REVERT: B8 95 LYS cc_start: 0.9104 (mmtt) cc_final: 0.8891 (mmmt) REVERT: CA 91 ILE cc_start: 0.9312 (mm) cc_final: 0.9036 (mm) REVERT: CC 95 LYS cc_start: 0.9186 (mmtt) cc_final: 0.8956 (mmmt) REVERT: CD 44 ASN cc_start: 0.9263 (t0) cc_final: 0.8651 (p0) REVERT: CE 44 ASN cc_start: 0.9215 (t0) cc_final: 0.8778 (p0) REVERT: CF 95 LYS cc_start: 0.9094 (mmmt) cc_final: 0.8734 (mmmt) REVERT: CG 44 ASN cc_start: 0.9119 (t0) cc_final: 0.8637 (p0) REVERT: CH 31 LEU cc_start: 0.9500 (OUTLIER) cc_final: 0.9281 (mm) REVERT: CH 95 LYS cc_start: 0.9006 (mmmt) cc_final: 0.8743 (mmmt) REVERT: CJ 44 ASN cc_start: 0.9155 (t0) cc_final: 0.8805 (p0) REVERT: CJ 91 ILE cc_start: 0.9317 (mm) cc_final: 0.9083 (mm) REVERT: CL 31 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9231 (mm) REVERT: CL 95 LYS cc_start: 0.9089 (mmtt) cc_final: 0.8875 (mmmt) REVERT: CM 95 LYS cc_start: 0.9093 (mmmt) cc_final: 0.8872 (mmmt) REVERT: CN 31 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9229 (mm) REVERT: CN 44 ASN cc_start: 0.9237 (t0) cc_final: 0.8818 (p0) REVERT: CN 95 LYS cc_start: 0.9150 (mmmt) cc_final: 0.8911 (mmmt) REVERT: CR 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8712 (p0) REVERT: CS 95 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8687 (mmmt) REVERT: CT 95 LYS cc_start: 0.9131 (mmtt) cc_final: 0.8887 (mmmt) REVERT: CU 31 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.9282 (mm) REVERT: CV 31 LEU cc_start: 0.9516 (OUTLIER) cc_final: 0.9259 (mm) REVERT: CV 44 ASN cc_start: 0.9181 (t0) cc_final: 0.8851 (p0) REVERT: CX 95 LYS cc_start: 0.9077 (mmmt) cc_final: 0.8796 (mmmt) REVERT: CY 44 ASN cc_start: 0.9167 (t0) cc_final: 0.8670 (p0) REVERT: CZ 31 LEU cc_start: 0.9537 (OUTLIER) cc_final: 0.9305 (mm) REVERT: CZ 44 ASN cc_start: 0.9147 (t0) cc_final: 0.8762 (p0) REVERT: C0 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8629 (p0) REVERT: C0 95 LYS cc_start: 0.9171 (mmtt) cc_final: 0.8954 (mmmt) REVERT: C1 44 ASN cc_start: 0.9182 (t0) cc_final: 0.8819 (p0) REVERT: C2 44 ASN cc_start: 0.9186 (t0) cc_final: 0.8795 (p0) REVERT: C3 44 ASN cc_start: 0.9177 (t0) cc_final: 0.8588 (p0) REVERT: C3 83 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9179 (mm) REVERT: C4 95 LYS cc_start: 0.9076 (mmtt) cc_final: 0.8869 (mmtt) REVERT: C5 95 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8782 (mmmt) REVERT: C6 95 LYS cc_start: 0.9062 (mmtt) cc_final: 0.8859 (mmmt) REVERT: C7 44 ASN cc_start: 0.9134 (t0) cc_final: 0.8693 (p0) REVERT: C8 44 ASN cc_start: 0.9124 (t0) cc_final: 0.8770 (p0) REVERT: C8 91 ILE cc_start: 0.9255 (mm) cc_final: 0.8962 (mm) REVERT: C8 95 LYS cc_start: 0.9048 (mmmt) cc_final: 0.8815 (mmmt) REVERT: C9 93 MET cc_start: 0.9372 (mmm) cc_final: 0.9143 (mmm) REVERT: DA 95 LYS cc_start: 0.9082 (mmtt) cc_final: 0.8872 (mmmt) REVERT: DB 44 ASN cc_start: 0.9201 (t0) cc_final: 0.8581 (p0) REVERT: DC 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8707 (p0) REVERT: DD 95 LYS cc_start: 0.9026 (mmmt) cc_final: 0.8653 (mmmt) REVERT: DF 31 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9230 (mm) REVERT: DF 95 LYS cc_start: 0.9020 (mmmt) cc_final: 0.8769 (mmmt) REVERT: DG 31 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.9289 (mm) REVERT: DG 93 MET cc_start: 0.9094 (mmm) cc_final: 0.8715 (tpp) REVERT: DH 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8778 (p0) REVERT: DH 91 ILE cc_start: 0.9271 (mm) cc_final: 0.9013 (mm) REVERT: DI 95 LYS cc_start: 0.8994 (mmmt) cc_final: 0.8770 (mmmt) REVERT: DJ 95 LYS cc_start: 0.9059 (mmtt) cc_final: 0.8840 (mmmt) REVERT: DK 95 LYS cc_start: 0.9039 (mmmt) cc_final: 0.8729 (mmmt) REVERT: DL 94 GLU cc_start: 0.8607 (pm20) cc_final: 0.8045 (pm20) REVERT: DL 95 LYS cc_start: 0.9037 (mmtt) cc_final: 0.8748 (mmmt) REVERT: DM 31 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9262 (mm) REVERT: DP 31 LEU cc_start: 0.9543 (OUTLIER) cc_final: 0.9270 (mm) REVERT: DP 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8716 (p0) REVERT: DQ 95 LYS cc_start: 0.9115 (mmtt) cc_final: 0.8873 (mmmt) REVERT: DS 31 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9246 (mm) REVERT: DS 44 ASN cc_start: 0.9238 (t0) cc_final: 0.8830 (p0) REVERT: DS 95 LYS cc_start: 0.9204 (mmtt) cc_final: 0.8923 (mmmt) REVERT: DT 31 LEU cc_start: 0.9526 (OUTLIER) cc_final: 0.9236 (mm) REVERT: DU 44 ASN cc_start: 0.9190 (t0) cc_final: 0.8827 (p0) REVERT: DV 95 LYS cc_start: 0.9195 (mmmt) cc_final: 0.8955 (mmmt) REVERT: DW 44 ASN cc_start: 0.9124 (t0) cc_final: 0.8599 (p0) REVERT: DX 31 LEU cc_start: 0.9537 (OUTLIER) cc_final: 0.9294 (mm) REVERT: DX 44 ASN cc_start: 0.9161 (t0) cc_final: 0.8799 (p0) REVERT: DY 44 ASN cc_start: 0.9213 (t0) cc_final: 0.8687 (p0) REVERT: DY 95 LYS cc_start: 0.9195 (mmtt) cc_final: 0.8931 (mmtm) REVERT: DZ 31 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9284 (mm) REVERT: D0 95 LYS cc_start: 0.9347 (mmtm) cc_final: 0.9093 (mmmt) REVERT: D1 95 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8673 (mmmt) REVERT: D2 95 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8715 (mmmt) REVERT: D3 95 LYS cc_start: 0.9071 (mmtt) cc_final: 0.8655 (mmmt) REVERT: D4 69 PHE cc_start: 0.9429 (OUTLIER) cc_final: 0.9040 (t80) REVERT: D5 44 ASN cc_start: 0.9183 (t0) cc_final: 0.8573 (p0) REVERT: D6 5 THR cc_start: 0.7399 (p) cc_final: 0.7133 (p) REVERT: D6 44 ASN cc_start: 0.9201 (t0) cc_final: 0.8874 (p0) REVERT: D6 95 LYS cc_start: 0.9031 (mmtt) cc_final: 0.8765 (mmmt) outliers start: 462 outliers final: 308 residues processed: 2752 average time/residue: 1.0891 time to fit residues: 5343.7510 Evaluate side-chains 2657 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 2308 time to evaluate : 11.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 76 LEU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 27 SER Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain X residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 1 residue 76 LEU Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 83 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 76 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 76 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 94 GLU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 93 MET Chi-restraints excluded: chain y residue 27 SER Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain z residue 93 MET Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AC residue 83 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AJ residue 93 MET Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AT residue 94 GLU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 27 SER Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 31 LEU Chi-restraints excluded: chain AX residue 93 MET Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A8 residue 94 GLU Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 27 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 76 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BQ residue 94 GLU Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BS residue 93 MET Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 83 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BY residue 93 MET Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B5 residue 94 GLU Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B8 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain B9 residue 93 MET Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 76 LEU Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CH residue 27 SER Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 27 SER Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CL residue 94 GLU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 94 GLU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 94 GLU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 83 LEU Chi-restraints excluded: chain DR residue 94 GLU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 31 LEU Chi-restraints excluded: chain DT residue 76 LEU Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 83 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 94 GLU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 27 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 62 MET Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 27 SER Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 68 PHE Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1089 optimal weight: 0.4980 chunk 703 optimal weight: 7.9990 chunk 1051 optimal weight: 5.9990 chunk 530 optimal weight: 0.9990 chunk 346 optimal weight: 9.9990 chunk 341 optimal weight: 6.9990 chunk 1119 optimal weight: 5.9990 chunk 1199 optimal weight: 0.9990 chunk 870 optimal weight: 6.9990 chunk 164 optimal weight: 5.9990 chunk 1384 optimal weight: 0.7980 overall best weight: 1.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 56 HIS R 56 HIS Z 56 HIS 7 56 HIS 7 60 ASN a 44 ASN l 56 HIS t 56 HIS B9 56 HIS CR 56 HIS DY 56 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.2986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 142303 Z= 0.231 Angle : 0.727 13.758 194677 Z= 0.355 Chirality : 0.043 0.249 25578 Planarity : 0.006 0.043 23345 Dihedral : 4.170 19.037 19285 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.67 % Favored : 93.32 % Rotamer: Outliers : 2.90 % Allowed : 25.77 % Favored : 71.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.00 (0.07), residues: 18676 helix: 2.93 (0.04), residues: 16443 sheet: None (None), residues: 0 loop : -6.19 (0.05), residues: 2233 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS V 56 PHE 0.016 0.001 PHECJ 34 TYR 0.009 0.000 TYRDZ 73 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2894 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 2453 time to evaluate : 11.453 Fit side-chains REVERT: B 44 ASN cc_start: 0.9157 (t0) cc_final: 0.8559 (p0) REVERT: C 44 ASN cc_start: 0.9174 (t0) cc_final: 0.8735 (p0) REVERT: C 95 LYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8456 (tmtt) REVERT: D 44 ASN cc_start: 0.9256 (t0) cc_final: 0.8870 (p0) REVERT: D 95 LYS cc_start: 0.9154 (mmmt) cc_final: 0.8764 (tmtt) REVERT: E 44 ASN cc_start: 0.9225 (t0) cc_final: 0.8763 (p0) REVERT: E 95 LYS cc_start: 0.9165 (OUTLIER) cc_final: 0.8655 (tmtt) REVERT: F 31 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9207 (mm) REVERT: F 95 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.8377 (tmtt) REVERT: G 95 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8319 (tmtt) REVERT: H 44 ASN cc_start: 0.9241 (t0) cc_final: 0.8677 (p0) REVERT: H 95 LYS cc_start: 0.9135 (OUTLIER) cc_final: 0.8496 (tmtt) REVERT: I 5 THR cc_start: 0.7252 (p) cc_final: 0.6218 (t) REVERT: I 95 LYS cc_start: 0.9195 (mmtt) cc_final: 0.8866 (mmmt) REVERT: J 31 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9303 (mm) REVERT: J 95 LYS cc_start: 0.9028 (mmmt) cc_final: 0.8654 (mmmt) REVERT: K 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8650 (p0) REVERT: K 95 LYS cc_start: 0.9208 (mmtt) cc_final: 0.8976 (mmmt) REVERT: L 44 ASN cc_start: 0.9156 (t0) cc_final: 0.8588 (p0) REVERT: L 94 GLU cc_start: 0.7997 (pm20) cc_final: 0.6857 (pm20) REVERT: L 95 LYS cc_start: 0.9076 (mmtt) cc_final: 0.8848 (mmmt) REVERT: M 5 THR cc_start: 0.7395 (p) cc_final: 0.6278 (t) REVERT: M 31 LEU cc_start: 0.9402 (OUTLIER) cc_final: 0.9192 (mm) REVERT: M 95 LYS cc_start: 0.9126 (mmtt) cc_final: 0.8757 (mmmt) REVERT: N 44 ASN cc_start: 0.9148 (t0) cc_final: 0.8620 (p0) REVERT: N 95 LYS cc_start: 0.9068 (mmmt) cc_final: 0.8826 (mmmt) REVERT: O 93 MET cc_start: 0.9214 (tpp) cc_final: 0.8960 (tpp) REVERT: Q 44 ASN cc_start: 0.9162 (t0) cc_final: 0.8623 (p0) REVERT: Q 95 LYS cc_start: 0.8998 (mmmt) cc_final: 0.8611 (mmmm) REVERT: R 95 LYS cc_start: 0.9151 (mmtt) cc_final: 0.8858 (mmmt) REVERT: S 5 THR cc_start: 0.7661 (p) cc_final: 0.7329 (t) REVERT: U 31 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9157 (mm) REVERT: V 5 THR cc_start: 0.7290 (p) cc_final: 0.6424 (p) REVERT: V 95 LYS cc_start: 0.9007 (mmtt) cc_final: 0.8799 (mmmt) REVERT: W 44 ASN cc_start: 0.9237 (t0) cc_final: 0.8792 (p0) REVERT: W 95 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8648 (mmmt) REVERT: X 5 THR cc_start: 0.7617 (p) cc_final: 0.6958 (t) REVERT: X 94 GLU cc_start: 0.8616 (pm20) cc_final: 0.8168 (pm20) REVERT: X 95 LYS cc_start: 0.9288 (mmtt) cc_final: 0.8962 (mmmm) REVERT: Y 95 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8780 (mmmt) REVERT: Z 44 ASN cc_start: 0.9233 (t0) cc_final: 0.8748 (p0) REVERT: Z 95 LYS cc_start: 0.9033 (mmmt) cc_final: 0.8799 (mmmt) REVERT: 3 95 LYS cc_start: 0.9070 (mmmt) cc_final: 0.8604 (mmmt) REVERT: 4 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8645 (p0) REVERT: 5 44 ASN cc_start: 0.9190 (t0) cc_final: 0.8678 (p0) REVERT: 5 95 LYS cc_start: 0.9147 (mmmt) cc_final: 0.8672 (mmmt) REVERT: 7 44 ASN cc_start: 0.9194 (t0) cc_final: 0.8793 (p0) REVERT: 7 95 LYS cc_start: 0.9057 (mmtm) cc_final: 0.8702 (mmmt) REVERT: 8 95 LYS cc_start: 0.8886 (mmmt) cc_final: 0.8496 (mmmm) REVERT: b 5 THR cc_start: 0.7290 (p) cc_final: 0.6514 (p) REVERT: b 95 LYS cc_start: 0.8826 (mmmt) cc_final: 0.8137 (mmmt) REVERT: e 83 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.8991 (mp) REVERT: e 95 LYS cc_start: 0.9164 (mmtm) cc_final: 0.8834 (mmmm) REVERT: f 94 GLU cc_start: 0.8744 (pm20) cc_final: 0.8219 (pm20) REVERT: f 95 LYS cc_start: 0.9087 (mmtt) cc_final: 0.8843 (mmmt) REVERT: g 95 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8638 (mmmt) REVERT: h 95 LYS cc_start: 0.9200 (mmtt) cc_final: 0.8864 (mmmt) REVERT: i 95 LYS cc_start: 0.9174 (mmmt) cc_final: 0.8605 (mmmm) REVERT: j 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8671 (p0) REVERT: j 95 LYS cc_start: 0.9020 (mmmt) cc_final: 0.8721 (mmmt) REVERT: k 5 THR cc_start: 0.7331 (p) cc_final: 0.6660 (t) REVERT: k 31 LEU cc_start: 0.9385 (OUTLIER) cc_final: 0.9164 (mm) REVERT: l 31 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9331 (mm) REVERT: m 95 LYS cc_start: 0.8920 (mmtt) cc_final: 0.8655 (mmmt) REVERT: o 83 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9127 (mm) REVERT: o 95 LYS cc_start: 0.9002 (mmmt) cc_final: 0.8540 (mmmm) REVERT: p 95 LYS cc_start: 0.9068 (mmtt) cc_final: 0.8846 (mmmt) REVERT: s 95 LYS cc_start: 0.9006 (mmmt) cc_final: 0.8733 (mmmt) REVERT: t 5 THR cc_start: 0.7250 (p) cc_final: 0.6988 (p) REVERT: u 95 LYS cc_start: 0.9035 (mmmt) cc_final: 0.8818 (mmmt) REVERT: x 44 ASN cc_start: 0.9197 (t0) cc_final: 0.8585 (p0) REVERT: AA 83 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9057 (mp) REVERT: AB 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8616 (p0) REVERT: AC 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8735 (p0) REVERT: AD 95 LYS cc_start: 0.9141 (mmmt) cc_final: 0.8776 (mmmt) REVERT: AF 95 LYS cc_start: 0.8990 (mmmt) cc_final: 0.8747 (mmmt) REVERT: AG 93 MET cc_start: 0.9040 (mmm) cc_final: 0.8587 (tpp) REVERT: AG 95 LYS cc_start: 0.8998 (mmmt) cc_final: 0.8411 (mmmm) REVERT: AI 5 THR cc_start: 0.6671 (t) cc_final: 0.6386 (p) REVERT: AI 95 LYS cc_start: 0.8924 (mmmt) cc_final: 0.8088 (mmmt) REVERT: AJ 83 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9035 (mm) REVERT: AJ 95 LYS cc_start: 0.9069 (mmmt) cc_final: 0.8843 (mmmt) REVERT: AK 95 LYS cc_start: 0.9005 (mmmt) cc_final: 0.8759 (mmmt) REVERT: AM 31 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9144 (mm) REVERT: AM 95 LYS cc_start: 0.9024 (mmmt) cc_final: 0.8306 (mmmm) REVERT: AP 44 ASN cc_start: 0.9232 (t0) cc_final: 0.8760 (p0) REVERT: AP 95 LYS cc_start: 0.8938 (mmmt) cc_final: 0.8627 (mmmm) REVERT: AR 44 ASN cc_start: 0.9157 (t0) cc_final: 0.8622 (p0) REVERT: AR 73 TYR cc_start: 0.9226 (m-10) cc_final: 0.9008 (m-10) REVERT: AR 95 LYS cc_start: 0.8948 (mmmt) cc_final: 0.8693 (mmmt) REVERT: AS 31 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.9136 (mm) REVERT: AS 44 ASN cc_start: 0.9246 (t0) cc_final: 0.8655 (p0) REVERT: AS 95 LYS cc_start: 0.9058 (mmtt) cc_final: 0.8835 (mmmt) REVERT: AU 5 THR cc_start: 0.7819 (p) cc_final: 0.7366 (p) REVERT: AW 31 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9196 (mm) REVERT: AW 95 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8878 (mmmt) REVERT: AX 44 ASN cc_start: 0.9254 (t0) cc_final: 0.8626 (p0) REVERT: AX 95 LYS cc_start: 0.9052 (mmtt) cc_final: 0.8776 (mmmt) REVERT: AY 44 ASN cc_start: 0.9182 (t0) cc_final: 0.8640 (p0) REVERT: AZ 44 ASN cc_start: 0.9218 (t0) cc_final: 0.8606 (p0) REVERT: A0 31 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9210 (mm) REVERT: A5 44 ASN cc_start: 0.9201 (t0) cc_final: 0.8591 (p0) REVERT: A7 62 MET cc_start: 0.9313 (mmm) cc_final: 0.9029 (mmm) REVERT: BA 94 GLU cc_start: 0.8340 (pm20) cc_final: 0.7684 (pm20) REVERT: BA 95 LYS cc_start: 0.9010 (mmmt) cc_final: 0.8671 (mmmt) REVERT: A 95 LYS cc_start: 0.9059 (mmmt) cc_final: 0.8675 (mmmt) REVERT: BD 44 ASN cc_start: 0.9234 (t0) cc_final: 0.8779 (p0) REVERT: BG 44 ASN cc_start: 0.9242 (t0) cc_final: 0.8793 (p0) REVERT: BH 95 LYS cc_start: 0.9008 (mmmt) cc_final: 0.8783 (mmmt) REVERT: BI 95 LYS cc_start: 0.9067 (mmtt) cc_final: 0.8821 (mmmt) REVERT: BJ 31 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.9173 (mm) REVERT: BJ 95 LYS cc_start: 0.9023 (mmmt) cc_final: 0.8291 (mmmm) REVERT: BK 95 LYS cc_start: 0.8968 (mmmt) cc_final: 0.8440 (mmmt) REVERT: BL 5 THR cc_start: 0.7681 (p) cc_final: 0.7250 (p) REVERT: BL 44 ASN cc_start: 0.9186 (t0) cc_final: 0.8674 (p0) REVERT: BM 95 LYS cc_start: 0.8969 (mmmt) cc_final: 0.8359 (mmmm) REVERT: BN 5 THR cc_start: 0.7019 (p) cc_final: 0.6811 (p) REVERT: BN 34 PHE cc_start: 0.8827 (t80) cc_final: 0.8575 (t80) REVERT: BN 44 ASN cc_start: 0.9234 (t0) cc_final: 0.8807 (p0) REVERT: BP 95 LYS cc_start: 0.9129 (mmtt) cc_final: 0.8830 (mmmt) REVERT: BR 5 THR cc_start: 0.7733 (p) cc_final: 0.7238 (p) REVERT: BR 95 LYS cc_start: 0.8945 (mmtt) cc_final: 0.8719 (mmmt) REVERT: BS 95 LYS cc_start: 0.9036 (mmmt) cc_final: 0.8650 (mmmt) REVERT: BT 31 LEU cc_start: 0.9501 (OUTLIER) cc_final: 0.9300 (mm) REVERT: BT 44 ASN cc_start: 0.9213 (t0) cc_final: 0.8736 (p0) REVERT: BV 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8649 (p0) REVERT: BW 44 ASN cc_start: 0.9155 (t0) cc_final: 0.8628 (p0) REVERT: BX 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9226 (mm) REVERT: BX 44 ASN cc_start: 0.9459 (p0) cc_final: 0.9259 (t0) REVERT: BZ 34 PHE cc_start: 0.9047 (t80) cc_final: 0.8816 (t80) REVERT: B0 44 ASN cc_start: 0.9156 (t0) cc_final: 0.8670 (p0) REVERT: B1 44 ASN cc_start: 0.9220 (t0) cc_final: 0.8625 (p0) REVERT: B2 44 ASN cc_start: 0.9201 (t0) cc_final: 0.8714 (p0) REVERT: B4 95 LYS cc_start: 0.9096 (mmtt) cc_final: 0.8820 (mmmt) REVERT: B5 5 THR cc_start: 0.7592 (p) cc_final: 0.7322 (t) REVERT: B6 95 LYS cc_start: 0.8961 (mmtt) cc_final: 0.8690 (mmmt) REVERT: CA 91 ILE cc_start: 0.9303 (mm) cc_final: 0.9047 (mm) REVERT: CB 44 ASN cc_start: 0.9245 (t0) cc_final: 0.8841 (p0) REVERT: CB 95 LYS cc_start: 0.8909 (mmmt) cc_final: 0.8483 (mmmm) REVERT: CD 44 ASN cc_start: 0.9213 (t0) cc_final: 0.8567 (p0) REVERT: CD 95 LYS cc_start: 0.9207 (mmtm) cc_final: 0.8913 (mmmt) REVERT: CE 44 ASN cc_start: 0.9187 (t0) cc_final: 0.8696 (p0) REVERT: CE 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8697 (mmmt) REVERT: CF 95 LYS cc_start: 0.9073 (mmmt) cc_final: 0.8749 (mmmt) REVERT: CG 44 ASN cc_start: 0.9149 (t0) cc_final: 0.8642 (p0) REVERT: CH 31 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9234 (mm) REVERT: CH 95 LYS cc_start: 0.8972 (mmmt) cc_final: 0.8694 (mmmt) REVERT: CI 93 MET cc_start: 0.9011 (mmm) cc_final: 0.8662 (tpp) REVERT: CJ 44 ASN cc_start: 0.9189 (t0) cc_final: 0.8809 (p0) REVERT: CL 31 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9184 (mm) REVERT: CL 91 ILE cc_start: 0.9253 (mm) cc_final: 0.9010 (mm) REVERT: CM 95 LYS cc_start: 0.9056 (mmmt) cc_final: 0.8847 (mmmt) REVERT: CN 31 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.9186 (mm) REVERT: CN 44 ASN cc_start: 0.9243 (t0) cc_final: 0.8764 (p0) REVERT: CR 31 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9121 (mm) REVERT: CR 44 ASN cc_start: 0.9169 (t0) cc_final: 0.8673 (p0) REVERT: CS 95 LYS cc_start: 0.9073 (mmtt) cc_final: 0.8797 (mmmt) REVERT: CT 95 LYS cc_start: 0.9129 (mmtt) cc_final: 0.8908 (mmmt) REVERT: CU 44 ASN cc_start: 0.9076 (t0) cc_final: 0.8648 (p0) REVERT: CV 31 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9208 (mm) REVERT: CV 44 ASN cc_start: 0.9262 (t0) cc_final: 0.8885 (p0) REVERT: CW 95 LYS cc_start: 0.9074 (mmtt) cc_final: 0.8847 (mmmt) REVERT: CX 95 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8719 (mmmt) REVERT: CY 44 ASN cc_start: 0.9153 (t0) cc_final: 0.8677 (p0) REVERT: CY 83 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9028 (mm) REVERT: CZ 31 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9259 (mm) REVERT: CZ 44 ASN cc_start: 0.9191 (t0) cc_final: 0.8772 (p0) REVERT: CZ 95 LYS cc_start: 0.9079 (mmtt) cc_final: 0.8812 (mmmt) REVERT: C0 44 ASN cc_start: 0.9233 (t0) cc_final: 0.8692 (p0) REVERT: C0 95 LYS cc_start: 0.9185 (mmtt) cc_final: 0.8866 (mmmt) REVERT: C1 44 ASN cc_start: 0.9166 (t0) cc_final: 0.8771 (p0) REVERT: C1 95 LYS cc_start: 0.8896 (mmmt) cc_final: 0.8646 (mmmt) REVERT: C2 5 THR cc_start: 0.7466 (p) cc_final: 0.6832 (t) REVERT: C2 44 ASN cc_start: 0.9198 (t0) cc_final: 0.8736 (p0) REVERT: C3 44 ASN cc_start: 0.9202 (t0) cc_final: 0.8588 (p0) REVERT: C3 95 LYS cc_start: 0.8784 (mmmt) cc_final: 0.8545 (mmmt) REVERT: C5 94 GLU cc_start: 0.8222 (pm20) cc_final: 0.7439 (pm20) REVERT: C5 95 LYS cc_start: 0.9114 (mmtt) cc_final: 0.8807 (mmmt) REVERT: C7 44 ASN cc_start: 0.9167 (t0) cc_final: 0.8678 (p0) REVERT: C8 44 ASN cc_start: 0.9059 (t0) cc_final: 0.8717 (p0) REVERT: C9 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8750 (p0) REVERT: C9 93 MET cc_start: 0.9398 (mmm) cc_final: 0.9176 (mmm) REVERT: DB 44 ASN cc_start: 0.9137 (t0) cc_final: 0.8480 (p0) REVERT: DB 95 LYS cc_start: 0.8785 (mmmt) cc_final: 0.8432 (mmmt) REVERT: DC 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8671 (p0) REVERT: DD 95 LYS cc_start: 0.8990 (mmmt) cc_final: 0.8587 (mmmt) REVERT: DF 31 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9121 (mm) REVERT: DF 95 LYS cc_start: 0.8994 (mmmt) cc_final: 0.8711 (mmmt) REVERT: DG 93 MET cc_start: 0.8894 (mmm) cc_final: 0.8562 (tpp) REVERT: DH 44 ASN cc_start: 0.9181 (t0) cc_final: 0.8840 (p0) REVERT: DH 91 ILE cc_start: 0.9247 (mm) cc_final: 0.9002 (mm) REVERT: DH 95 LYS cc_start: 0.9135 (mmtt) cc_final: 0.8731 (mmmt) REVERT: DI 95 LYS cc_start: 0.8989 (mmmt) cc_final: 0.8522 (mmmt) REVERT: DJ 95 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8596 (mmmt) REVERT: DL 44 ASN cc_start: 0.9092 (t0) cc_final: 0.8673 (p0) REVERT: DM 31 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9197 (mm) REVERT: DP 31 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9312 (mm) REVERT: DP 44 ASN cc_start: 0.9157 (t0) cc_final: 0.8681 (p0) REVERT: DS 31 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9196 (mm) REVERT: DS 44 ASN cc_start: 0.9224 (t0) cc_final: 0.8762 (p0) REVERT: DS 95 LYS cc_start: 0.9168 (mmtt) cc_final: 0.8886 (mmmt) REVERT: DT 31 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9226 (mm) REVERT: DT 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8836 (p0) REVERT: DU 44 ASN cc_start: 0.9130 (t0) cc_final: 0.8646 (p0) REVERT: DU 95 LYS cc_start: 0.9043 (mmtt) cc_final: 0.8740 (mmmt) REVERT: DV 95 LYS cc_start: 0.9155 (mmmt) cc_final: 0.8931 (mmmt) REVERT: DW 44 ASN cc_start: 0.9109 (t0) cc_final: 0.8596 (p0) REVERT: DX 31 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9259 (mm) REVERT: DX 44 ASN cc_start: 0.9163 (t0) cc_final: 0.8760 (p0) REVERT: DX 95 LYS cc_start: 0.9056 (mmtt) cc_final: 0.8821 (mmmt) REVERT: DY 44 ASN cc_start: 0.9214 (t0) cc_final: 0.8697 (p0) REVERT: DY 95 LYS cc_start: 0.9191 (mmtt) cc_final: 0.8970 (mmmt) REVERT: D3 94 GLU cc_start: 0.8292 (pm20) cc_final: 0.7516 (pm20) REVERT: D3 95 LYS cc_start: 0.9097 (mmtt) cc_final: 0.8804 (mmmt) REVERT: D4 69 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.8941 (t80) REVERT: D4 95 LYS cc_start: 0.8971 (mmtt) cc_final: 0.8675 (mmmt) REVERT: D5 44 ASN cc_start: 0.9166 (t0) cc_final: 0.8516 (p0) REVERT: D5 95 LYS cc_start: 0.9139 (mmtt) cc_final: 0.8864 (mmmt) REVERT: D6 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8807 (p0) REVERT: D6 95 LYS cc_start: 0.9018 (mmtt) cc_final: 0.8715 (mmmt) outliers start: 441 outliers final: 294 residues processed: 2820 average time/residue: 1.1105 time to fit residues: 5595.0379 Evaluate side-chains 2677 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 2347 time to evaluate : 11.074 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 94 GLU Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 91 ILE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 27 SER Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 27 SER Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain W residue 68 PHE Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain d residue 83 LEU Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 83 LEU Chi-restraints excluded: chain l residue 94 GLU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain r residue 27 SER Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AB residue 83 LEU Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AC residue 83 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AT residue 94 GLU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A8 residue 94 GLU Chi-restraints excluded: chain A9 residue 83 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BJ residue 73 TYR Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BQ residue 94 GLU Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 93 MET Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 83 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B5 residue 94 GLU Chi-restraints excluded: chain B6 residue 83 LEU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B8 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CH residue 73 TYR Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 27 SER Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 94 GLU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CQ residue 93 MET Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 31 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 83 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 83 LEU Chi-restraints excluded: chain CU residue 94 GLU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 18 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C4 residue 83 LEU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DN residue 68 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 94 GLU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DS residue 91 ILE Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DT residue 94 GLU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DU residue 68 PHE Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DX residue 94 GLU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain DY residue 83 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D3 residue 73 TYR Chi-restraints excluded: chain D3 residue 91 ILE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 68 PHE Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1601 optimal weight: 20.0000 chunk 1687 optimal weight: 6.9990 chunk 1539 optimal weight: 20.0000 chunk 1640 optimal weight: 0.9980 chunk 1686 optimal weight: 5.9990 chunk 987 optimal weight: 0.0970 chunk 714 optimal weight: 6.9990 chunk 1288 optimal weight: 4.9990 chunk 503 optimal weight: 7.9990 chunk 1482 optimal weight: 1.9990 chunk 1552 optimal weight: 9.9990 overall best weight: 2.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 56 HIS t 60 ASN AC 56 HIS CW 44 ASN CZ 56 HIS DY 56 HIS DY 60 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8797 moved from start: 0.3107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 142303 Z= 0.253 Angle : 0.761 14.212 194677 Z= 0.366 Chirality : 0.044 0.275 25578 Planarity : 0.006 0.042 23345 Dihedral : 4.165 22.726 19285 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.67 % Favored : 93.32 % Rotamer: Outliers : 2.46 % Allowed : 26.57 % Favored : 70.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.21 (0.07), residues: 18676 helix: 3.15 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.20 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISA3 56 PHE 0.016 0.001 PHEA1 34 TYR 0.014 0.001 TYRDO 73 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2746 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 2371 time to evaluate : 11.255 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8585 (p0) REVERT: C 44 ASN cc_start: 0.9150 (t0) cc_final: 0.8686 (p0) REVERT: C 62 MET cc_start: 0.9198 (mmm) cc_final: 0.8885 (mmp) REVERT: C 95 LYS cc_start: 0.9152 (mmmt) cc_final: 0.8472 (tmtt) REVERT: D 44 ASN cc_start: 0.9217 (t0) cc_final: 0.8758 (p0) REVERT: D 95 LYS cc_start: 0.9151 (mmmt) cc_final: 0.8710 (tmtt) REVERT: E 44 ASN cc_start: 0.9238 (t0) cc_final: 0.8763 (p0) REVERT: E 95 LYS cc_start: 0.9150 (OUTLIER) cc_final: 0.8658 (tmtt) REVERT: F 31 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9204 (mm) REVERT: F 95 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8371 (tmtt) REVERT: G 95 LYS cc_start: 0.9086 (OUTLIER) cc_final: 0.8346 (tmtt) REVERT: H 44 ASN cc_start: 0.9238 (t0) cc_final: 0.8660 (p0) REVERT: H 95 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8593 (tmtt) REVERT: I 5 THR cc_start: 0.7277 (p) cc_final: 0.6246 (t) REVERT: I 95 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8856 (mmmt) REVERT: J 31 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9302 (mm) REVERT: J 95 LYS cc_start: 0.9054 (mmmt) cc_final: 0.8809 (mmmt) REVERT: K 44 ASN cc_start: 0.9247 (t0) cc_final: 0.8652 (p0) REVERT: L 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8585 (p0) REVERT: L 94 GLU cc_start: 0.7780 (pm20) cc_final: 0.6512 (pm20) REVERT: L 95 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8849 (mmmt) REVERT: M 5 THR cc_start: 0.7664 (p) cc_final: 0.7067 (p) REVERT: M 31 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9196 (mm) REVERT: M 95 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8754 (mmmt) REVERT: N 44 ASN cc_start: 0.9180 (t0) cc_final: 0.8661 (p0) REVERT: N 95 LYS cc_start: 0.9055 (mmmt) cc_final: 0.8817 (mmmt) REVERT: O 5 THR cc_start: 0.7655 (p) cc_final: 0.7082 (t) REVERT: O 95 LYS cc_start: 0.8999 (mmtt) cc_final: 0.8767 (mmmt) REVERT: P 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8481 (mmmt) REVERT: Q 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8614 (p0) REVERT: Q 95 LYS cc_start: 0.9008 (mmmt) cc_final: 0.8623 (mmmm) REVERT: R 95 LYS cc_start: 0.9097 (mmtt) cc_final: 0.8833 (mmmt) REVERT: S 5 THR cc_start: 0.7530 (p) cc_final: 0.7280 (t) REVERT: U 31 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9156 (mm) REVERT: V 5 THR cc_start: 0.7348 (p) cc_final: 0.6447 (p) REVERT: W 44 ASN cc_start: 0.9256 (t0) cc_final: 0.8794 (p0) REVERT: W 95 LYS cc_start: 0.8960 (mmmt) cc_final: 0.8632 (mmmt) REVERT: X 95 LYS cc_start: 0.9312 (mmtt) cc_final: 0.9076 (mmtm) REVERT: Y 95 LYS cc_start: 0.9009 (mmtt) cc_final: 0.8748 (mmmt) REVERT: Z 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8722 (p0) REVERT: 4 44 ASN cc_start: 0.9214 (t0) cc_final: 0.8705 (p0) REVERT: 5 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8587 (p0) REVERT: 5 95 LYS cc_start: 0.9138 (mmmt) cc_final: 0.8573 (mmmt) REVERT: 7 44 ASN cc_start: 0.9197 (t0) cc_final: 0.8791 (p0) REVERT: 7 95 LYS cc_start: 0.9026 (mmtm) cc_final: 0.8702 (mmmt) REVERT: 8 95 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8508 (mmmm) REVERT: a 44 ASN cc_start: 0.9246 (t0) cc_final: 0.8769 (p0) REVERT: b 95 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8698 (mmmt) REVERT: c 95 LYS cc_start: 0.8989 (mmmt) cc_final: 0.8616 (mmmt) REVERT: f 94 GLU cc_start: 0.8718 (pm20) cc_final: 0.8214 (pm20) REVERT: f 95 LYS cc_start: 0.9073 (mmtt) cc_final: 0.8835 (mmmt) REVERT: h 31 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9277 (mm) REVERT: j 44 ASN cc_start: 0.9215 (t0) cc_final: 0.8680 (p0) REVERT: j 95 LYS cc_start: 0.8972 (mmmt) cc_final: 0.8738 (mmmt) REVERT: k 5 THR cc_start: 0.7377 (p) cc_final: 0.6269 (t) REVERT: k 31 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9172 (mm) REVERT: k 95 LYS cc_start: 0.9072 (mmtt) cc_final: 0.8713 (mmmt) REVERT: l 31 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9331 (mm) REVERT: n 95 LYS cc_start: 0.9053 (mmmt) cc_final: 0.8473 (mmmm) REVERT: o 83 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9121 (mm) REVERT: o 95 LYS cc_start: 0.8996 (mmmt) cc_final: 0.8563 (mmmm) REVERT: r 95 LYS cc_start: 0.9027 (mmtt) cc_final: 0.8809 (mmmt) REVERT: s 95 LYS cc_start: 0.9031 (mmmt) cc_final: 0.8748 (mmmt) REVERT: v 83 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9100 (mp) REVERT: v 95 LYS cc_start: 0.9081 (mmtm) cc_final: 0.8880 (mmmt) REVERT: w 95 LYS cc_start: 0.8863 (mmmt) cc_final: 0.8656 (mmmt) REVERT: x 44 ASN cc_start: 0.9219 (t0) cc_final: 0.8597 (p0) REVERT: y 95 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8675 (mmmt) REVERT: AA 83 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9078 (mp) REVERT: AA 95 LYS cc_start: 0.8931 (mmmt) cc_final: 0.8710 (mmmt) REVERT: AB 44 ASN cc_start: 0.9164 (t0) cc_final: 0.8589 (p0) REVERT: AB 95 LYS cc_start: 0.8782 (mmmt) cc_final: 0.8543 (mmmt) REVERT: AC 44 ASN cc_start: 0.9210 (t0) cc_final: 0.8701 (p0) REVERT: AD 95 LYS cc_start: 0.9131 (mmmt) cc_final: 0.8774 (mmmt) REVERT: AE 95 LYS cc_start: 0.9076 (mmtt) cc_final: 0.8594 (mmmm) REVERT: AF 95 LYS cc_start: 0.8900 (mmmt) cc_final: 0.8664 (mmmt) REVERT: AG 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8358 (mmmm) REVERT: AI 5 THR cc_start: 0.6802 (t) cc_final: 0.6464 (p) REVERT: AI 95 LYS cc_start: 0.8887 (mmmt) cc_final: 0.8077 (mmmt) REVERT: AJ 95 LYS cc_start: 0.9105 (mmmt) cc_final: 0.8869 (mmmt) REVERT: AM 31 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.9167 (mm) REVERT: AO 95 LYS cc_start: 0.8919 (mmmt) cc_final: 0.8686 (mmmt) REVERT: AP 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8738 (p0) REVERT: AP 95 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8618 (mmmm) REVERT: AR 44 ASN cc_start: 0.9181 (t0) cc_final: 0.8683 (p0) REVERT: AS 31 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9142 (mm) REVERT: AS 44 ASN cc_start: 0.9256 (t0) cc_final: 0.8667 (p0) REVERT: AS 95 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8823 (mmmt) REVERT: AW 31 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9181 (mm) REVERT: AX 44 ASN cc_start: 0.9246 (t0) cc_final: 0.8614 (p0) REVERT: AY 44 ASN cc_start: 0.9180 (t0) cc_final: 0.8654 (p0) REVERT: AZ 44 ASN cc_start: 0.9206 (t0) cc_final: 0.8658 (p0) REVERT: AZ 95 LYS cc_start: 0.9093 (mmtt) cc_final: 0.8827 (mmmt) REVERT: A0 31 LEU cc_start: 0.9500 (OUTLIER) cc_final: 0.9211 (mm) REVERT: A2 95 LYS cc_start: 0.9036 (mmmt) cc_final: 0.8741 (mmmt) REVERT: A4 95 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8477 (mmmt) REVERT: A5 44 ASN cc_start: 0.9187 (t0) cc_final: 0.8570 (p0) REVERT: A5 95 LYS cc_start: 0.8869 (mmmt) cc_final: 0.8666 (mmmt) REVERT: A7 62 MET cc_start: 0.9325 (mmm) cc_final: 0.9053 (mmm) REVERT: A9 95 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8525 (mmmt) REVERT: BA 94 GLU cc_start: 0.8247 (pm20) cc_final: 0.7476 (pm20) REVERT: BA 95 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8703 (mmmt) REVERT: A 95 LYS cc_start: 0.9029 (mmmt) cc_final: 0.8634 (mmmt) REVERT: BC 95 LYS cc_start: 0.8805 (mmmt) cc_final: 0.8569 (mmmt) REVERT: BD 44 ASN cc_start: 0.9244 (t0) cc_final: 0.8782 (p0) REVERT: BD 93 MET cc_start: 0.9408 (mmm) cc_final: 0.9108 (mmm) REVERT: BE 95 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8773 (mmmt) REVERT: BG 44 ASN cc_start: 0.9288 (t0) cc_final: 0.8801 (p0) REVERT: BI 95 LYS cc_start: 0.9073 (mmtt) cc_final: 0.8844 (mmmt) REVERT: BJ 31 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9186 (mm) REVERT: BK 95 LYS cc_start: 0.9011 (mmmt) cc_final: 0.8789 (mmmt) REVERT: BL 5 THR cc_start: 0.7421 (p) cc_final: 0.6707 (p) REVERT: BL 44 ASN cc_start: 0.9222 (t0) cc_final: 0.8744 (p0) REVERT: BL 95 LYS cc_start: 0.8991 (mmtt) cc_final: 0.8644 (mmmt) REVERT: BN 44 ASN cc_start: 0.9256 (t0) cc_final: 0.8815 (p0) REVERT: BP 95 LYS cc_start: 0.9105 (mmtt) cc_final: 0.8832 (mmmt) REVERT: BR 95 LYS cc_start: 0.8921 (mmtt) cc_final: 0.8708 (mmmt) REVERT: BT 31 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9212 (mm) REVERT: BT 44 ASN cc_start: 0.9202 (t0) cc_final: 0.8725 (p0) REVERT: BT 95 LYS cc_start: 0.8999 (mmmt) cc_final: 0.8748 (mmmt) REVERT: BV 44 ASN cc_start: 0.9224 (t0) cc_final: 0.8746 (p0) REVERT: BW 44 ASN cc_start: 0.9209 (t0) cc_final: 0.8660 (p0) REVERT: BX 31 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9232 (mm) REVERT: BX 95 LYS cc_start: 0.9125 (mmtm) cc_final: 0.8878 (mmmt) REVERT: BZ 34 PHE cc_start: 0.9021 (t80) cc_final: 0.8771 (t80) REVERT: BZ 44 ASN cc_start: 0.9051 (t0) cc_final: 0.8680 (p0) REVERT: BZ 95 LYS cc_start: 0.8972 (mmmt) cc_final: 0.8750 (mmmt) REVERT: B0 44 ASN cc_start: 0.9187 (t0) cc_final: 0.8724 (p0) REVERT: B1 44 ASN cc_start: 0.9215 (t0) cc_final: 0.8607 (p0) REVERT: B1 95 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8467 (mmmt) REVERT: B2 44 ASN cc_start: 0.9230 (t0) cc_final: 0.8698 (p0) REVERT: B3 95 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8657 (mmmt) REVERT: B4 44 ASN cc_start: 0.9206 (t0) cc_final: 0.8830 (p0) REVERT: B4 95 LYS cc_start: 0.9070 (mmtt) cc_final: 0.8715 (mmmt) REVERT: B5 83 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9164 (mm) REVERT: B6 44 ASN cc_start: 0.9155 (t0) cc_final: 0.8772 (p0) REVERT: B6 95 LYS cc_start: 0.8914 (mmtt) cc_final: 0.8679 (mmmt) REVERT: B8 44 ASN cc_start: 0.9214 (t0) cc_final: 0.8889 (p0) REVERT: B8 95 LYS cc_start: 0.9004 (mmtt) cc_final: 0.8687 (mmmt) REVERT: CA 44 ASN cc_start: 0.9468 (p0) cc_final: 0.9222 (t0) REVERT: CA 91 ILE cc_start: 0.9288 (mm) cc_final: 0.9035 (mm) REVERT: CB 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8839 (p0) REVERT: CD 44 ASN cc_start: 0.9211 (t0) cc_final: 0.8569 (p0) REVERT: CD 95 LYS cc_start: 0.9148 (mmtm) cc_final: 0.8917 (mmmt) REVERT: CE 44 ASN cc_start: 0.9237 (t0) cc_final: 0.8767 (p0) REVERT: CF 95 LYS cc_start: 0.9058 (mmmt) cc_final: 0.8846 (mmmt) REVERT: CG 44 ASN cc_start: 0.9163 (t0) cc_final: 0.8630 (p0) REVERT: CH 31 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9234 (mm) REVERT: CH 95 LYS cc_start: 0.8958 (mmmt) cc_final: 0.8562 (mmmt) REVERT: CI 93 MET cc_start: 0.8947 (mmm) cc_final: 0.8576 (tpp) REVERT: CI 95 LYS cc_start: 0.9179 (mmtt) cc_final: 0.8911 (mmmt) REVERT: CJ 44 ASN cc_start: 0.9197 (t0) cc_final: 0.8771 (p0) REVERT: CJ 95 LYS cc_start: 0.9033 (mmtt) cc_final: 0.8685 (mmmt) REVERT: CL 31 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9194 (mm) REVERT: CL 44 ASN cc_start: 0.9216 (t0) cc_final: 0.8898 (p0) REVERT: CM 95 LYS cc_start: 0.9035 (mmmt) cc_final: 0.8824 (mmmt) REVERT: CN 31 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.9184 (mm) REVERT: CN 44 ASN cc_start: 0.9262 (t0) cc_final: 0.8769 (p0) REVERT: CP 95 LYS cc_start: 0.8969 (mmtt) cc_final: 0.8760 (mmmt) REVERT: CQ 44 ASN cc_start: 0.9159 (t0) cc_final: 0.8886 (p0) REVERT: CQ 95 LYS cc_start: 0.9054 (mmmt) cc_final: 0.8468 (mmmm) REVERT: CR 31 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.9140 (mm) REVERT: CR 44 ASN cc_start: 0.9171 (t0) cc_final: 0.8650 (p0) REVERT: CS 95 LYS cc_start: 0.9118 (mmtt) cc_final: 0.8863 (mmmt) REVERT: CT 95 LYS cc_start: 0.9131 (mmtt) cc_final: 0.8925 (mmmt) REVERT: CU 44 ASN cc_start: 0.9118 (t0) cc_final: 0.8682 (p0) REVERT: CU 95 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8586 (mmmt) REVERT: CV 31 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9204 (mm) REVERT: CV 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8821 (p0) REVERT: CW 95 LYS cc_start: 0.9021 (mmtt) cc_final: 0.8707 (mmmt) REVERT: CY 44 ASN cc_start: 0.9171 (t0) cc_final: 0.8686 (p0) REVERT: CY 83 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9034 (mm) REVERT: CY 95 LYS cc_start: 0.9245 (tptt) cc_final: 0.8928 (mmmt) REVERT: CZ 31 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9265 (mm) REVERT: CZ 44 ASN cc_start: 0.9208 (t0) cc_final: 0.8838 (p0) REVERT: C0 44 ASN cc_start: 0.9242 (t0) cc_final: 0.8683 (p0) REVERT: C1 44 ASN cc_start: 0.9172 (t0) cc_final: 0.8775 (p0) REVERT: C2 44 ASN cc_start: 0.9218 (t0) cc_final: 0.8745 (p0) REVERT: C2 62 MET cc_start: 0.9068 (mmm) cc_final: 0.8832 (mmp) REVERT: C3 44 ASN cc_start: 0.9221 (t0) cc_final: 0.8616 (p0) REVERT: C5 94 GLU cc_start: 0.8131 (pm20) cc_final: 0.7142 (pm20) REVERT: C5 95 LYS cc_start: 0.9067 (mmtt) cc_final: 0.8821 (mmmt) REVERT: C6 44 ASN cc_start: 0.9173 (t0) cc_final: 0.8870 (p0) REVERT: C6 95 LYS cc_start: 0.8955 (mmtt) cc_final: 0.8668 (mmmt) REVERT: C7 44 ASN cc_start: 0.9172 (t0) cc_final: 0.8671 (p0) REVERT: C7 95 LYS cc_start: 0.8710 (mmmt) cc_final: 0.8459 (mmmt) REVERT: C8 44 ASN cc_start: 0.9077 (t0) cc_final: 0.8711 (p0) REVERT: C9 44 ASN cc_start: 0.9222 (t0) cc_final: 0.8757 (p0) REVERT: DA 44 ASN cc_start: 0.9176 (t0) cc_final: 0.8789 (p0) REVERT: DB 44 ASN cc_start: 0.9148 (t0) cc_final: 0.8481 (p0) REVERT: DC 44 ASN cc_start: 0.9206 (t0) cc_final: 0.8694 (p0) REVERT: DC 93 MET cc_start: 0.9187 (tpp) cc_final: 0.8944 (tpp) REVERT: DD 95 LYS cc_start: 0.8974 (mmmt) cc_final: 0.8638 (mmmt) REVERT: DE 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8750 (p0) REVERT: DF 31 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9124 (mm) REVERT: DF 95 LYS cc_start: 0.8939 (mmmt) cc_final: 0.8586 (mmmt) REVERT: DG 93 MET cc_start: 0.8905 (mmm) cc_final: 0.8544 (tpp) REVERT: DH 44 ASN cc_start: 0.9202 (t0) cc_final: 0.8845 (p0) REVERT: DH 91 ILE cc_start: 0.9238 (mm) cc_final: 0.9028 (mm) REVERT: DJ 44 ASN cc_start: 0.9244 (t0) cc_final: 0.8874 (p0) REVERT: DJ 95 LYS cc_start: 0.9046 (mmtt) cc_final: 0.8841 (mmmt) REVERT: DK 44 ASN cc_start: 0.9192 (t0) cc_final: 0.8837 (p0) REVERT: DL 44 ASN cc_start: 0.9108 (t0) cc_final: 0.8679 (p0) REVERT: DL 94 GLU cc_start: 0.8370 (pm20) cc_final: 0.7367 (pm20) REVERT: DL 95 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8767 (mmmt) REVERT: DM 31 LEU cc_start: 0.9439 (OUTLIER) cc_final: 0.9200 (mm) REVERT: DN 5 THR cc_start: 0.7832 (p) cc_final: 0.7537 (t) REVERT: DO 44 ASN cc_start: 0.9102 (t0) cc_final: 0.8824 (p0) REVERT: DP 5 THR cc_start: 0.7813 (p) cc_final: 0.7553 (p) REVERT: DP 44 ASN cc_start: 0.9164 (t0) cc_final: 0.8699 (p0) REVERT: DP 95 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8698 (mmmt) REVERT: DQ 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8700 (p0) REVERT: DR 91 ILE cc_start: 0.9299 (mm) cc_final: 0.9096 (mm) REVERT: DS 31 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9205 (mm) REVERT: DS 44 ASN cc_start: 0.9235 (t0) cc_final: 0.8761 (p0) REVERT: DS 95 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8885 (mmmt) REVERT: DT 31 LEU cc_start: 0.9494 (OUTLIER) cc_final: 0.9240 (mm) REVERT: DT 44 ASN cc_start: 0.9248 (t0) cc_final: 0.8855 (p0) REVERT: DU 44 ASN cc_start: 0.9137 (t0) cc_final: 0.8630 (p0) REVERT: DV 44 ASN cc_start: 0.9033 (t0) cc_final: 0.8677 (p0) REVERT: DV 95 LYS cc_start: 0.9149 (mmmt) cc_final: 0.8931 (mmmt) REVERT: DW 44 ASN cc_start: 0.9144 (t0) cc_final: 0.8655 (p0) REVERT: DX 31 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9255 (mm) REVERT: DX 44 ASN cc_start: 0.9173 (t0) cc_final: 0.8800 (p0) REVERT: DY 44 ASN cc_start: 0.9226 (t0) cc_final: 0.8705 (p0) REVERT: DY 95 LYS cc_start: 0.9172 (mmtt) cc_final: 0.8961 (mmmt) REVERT: DZ 93 MET cc_start: 0.9249 (tpp) cc_final: 0.9016 (tmm) REVERT: D0 95 LYS cc_start: 0.9300 (mmtm) cc_final: 0.9032 (mmmt) REVERT: D1 95 LYS cc_start: 0.8671 (mmmt) cc_final: 0.8427 (mmmt) REVERT: D2 44 ASN cc_start: 0.9137 (t0) cc_final: 0.8765 (p0) REVERT: D2 95 LYS cc_start: 0.8985 (mmtt) cc_final: 0.8594 (mmmt) REVERT: D3 94 GLU cc_start: 0.8299 (pm20) cc_final: 0.7412 (pm20) REVERT: D3 95 LYS cc_start: 0.9131 (mmtt) cc_final: 0.8822 (mmmt) REVERT: D4 69 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.8936 (t80) REVERT: D5 44 ASN cc_start: 0.9192 (t0) cc_final: 0.8565 (p0) REVERT: D6 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8801 (p0) REVERT: D6 95 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8732 (mmmt) outliers start: 375 outliers final: 265 residues processed: 2695 average time/residue: 1.1104 time to fit residues: 5325.2241 Evaluate side-chains 2617 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 2317 time to evaluate : 11.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain G residue 27 SER Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 83 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 27 SER Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 2 residue 27 SER Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain y residue 27 SER Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 27 SER Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AX residue 91 ILE Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A6 residue 83 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A7 residue 93 MET Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 93 MET Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 83 LEU Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 27 SER Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 93 MET Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 83 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 83 LEU Chi-restraints excluded: chain B5 residue 94 GLU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B8 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain B9 residue 93 MET Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CA residue 93 MET Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 83 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 83 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 27 SER Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CL residue 93 MET Chi-restraints excluded: chain CL residue 94 GLU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CQ residue 93 MET Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 31 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 93 MET Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CU residue 83 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain C0 residue 83 LEU Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C5 residue 18 LEU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 18 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DR residue 94 GLU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DS residue 91 ILE Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 31 LEU Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 83 LEU Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D4 residue 83 LEU Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 27 SER Chi-restraints excluded: chain D6 residue 68 PHE Chi-restraints excluded: chain D6 residue 76 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 1635 optimal weight: 2.9990 chunk 1077 optimal weight: 1.9990 chunk 1735 optimal weight: 10.0000 chunk 1059 optimal weight: 2.9990 chunk 823 optimal weight: 7.9990 chunk 1206 optimal weight: 0.0470 chunk 1820 optimal weight: 6.9990 chunk 1675 optimal weight: 0.6980 chunk 1449 optimal weight: 4.9990 chunk 150 optimal weight: 0.9980 chunk 1119 optimal weight: 2.9990 overall best weight: 1.3482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BH 56 HIS DQ 60 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8764 moved from start: 0.3330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 142303 Z= 0.234 Angle : 0.781 15.771 194677 Z= 0.371 Chirality : 0.044 0.254 25578 Planarity : 0.006 0.043 23345 Dihedral : 4.146 19.926 19285 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.36 % Favored : 93.64 % Rotamer: Outliers : 1.96 % Allowed : 27.06 % Favored : 70.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.18 (0.07), residues: 18676 helix: 3.13 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.25 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.000 HISC5 56 PHE 0.016 0.001 PHEA1 34 TYR 0.011 0.000 TYRC1 73 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37352 Ramachandran restraints generated. 18676 Oldfield, 0 Emsley, 18676 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2750 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 2451 time to evaluate : 11.419 Fit side-chains revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9215 (t0) cc_final: 0.8588 (p0) REVERT: C 44 ASN cc_start: 0.9159 (t0) cc_final: 0.8674 (p0) REVERT: C 95 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8453 (tmtt) REVERT: D 44 ASN cc_start: 0.9242 (t0) cc_final: 0.8778 (p0) REVERT: D 95 LYS cc_start: 0.9115 (mmmt) cc_final: 0.8687 (tmtt) REVERT: E 44 ASN cc_start: 0.9233 (t0) cc_final: 0.8713 (p0) REVERT: E 95 LYS cc_start: 0.9197 (OUTLIER) cc_final: 0.8744 (tmtt) REVERT: F 31 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9185 (mm) REVERT: F 95 LYS cc_start: 0.9089 (OUTLIER) cc_final: 0.8282 (tmtt) REVERT: G 95 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8291 (tmtt) REVERT: H 44 ASN cc_start: 0.9248 (t0) cc_final: 0.8698 (p0) REVERT: H 95 LYS cc_start: 0.9171 (OUTLIER) cc_final: 0.8657 (tmtt) REVERT: I 95 LYS cc_start: 0.9203 (mmtt) cc_final: 0.8765 (mmmt) REVERT: K 44 ASN cc_start: 0.9257 (t0) cc_final: 0.8674 (p0) REVERT: L 44 ASN cc_start: 0.9186 (t0) cc_final: 0.8590 (p0) REVERT: M 5 THR cc_start: 0.7546 (p) cc_final: 0.6645 (t) REVERT: M 95 LYS cc_start: 0.9050 (mmtt) cc_final: 0.8812 (mmmt) REVERT: N 44 ASN cc_start: 0.9194 (t0) cc_final: 0.8687 (p0) REVERT: N 95 LYS cc_start: 0.9071 (mmmt) cc_final: 0.8829 (mmmt) REVERT: O 5 THR cc_start: 0.7629 (p) cc_final: 0.6947 (t) REVERT: O 44 ASN cc_start: 0.9194 (t0) cc_final: 0.8614 (p0) REVERT: O 95 LYS cc_start: 0.8877 (mmtt) cc_final: 0.8649 (mmmt) REVERT: P 95 LYS cc_start: 0.8718 (mmmt) cc_final: 0.8473 (mmmt) REVERT: Q 44 ASN cc_start: 0.9189 (t0) cc_final: 0.8607 (p0) REVERT: Q 95 LYS cc_start: 0.8957 (mmmt) cc_final: 0.8592 (mmmm) REVERT: R 95 LYS cc_start: 0.9056 (mmtt) cc_final: 0.8819 (mmmt) REVERT: S 5 THR cc_start: 0.7431 (p) cc_final: 0.7167 (t) REVERT: U 31 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.9116 (mm) REVERT: W 44 ASN cc_start: 0.9259 (t0) cc_final: 0.8810 (p0) REVERT: W 95 LYS cc_start: 0.8955 (mmmt) cc_final: 0.8665 (mmmt) REVERT: X 5 THR cc_start: 0.7887 (p) cc_final: 0.6763 (t) REVERT: Y 95 LYS cc_start: 0.9011 (mmtt) cc_final: 0.8784 (mmmt) REVERT: Z 44 ASN cc_start: 0.9212 (t0) cc_final: 0.8712 (p0) REVERT: Z 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8622 (mmmt) REVERT: 4 44 ASN cc_start: 0.9211 (t0) cc_final: 0.8715 (p0) REVERT: 5 44 ASN cc_start: 0.9139 (t0) cc_final: 0.8535 (p0) REVERT: 5 95 LYS cc_start: 0.9079 (mmmt) cc_final: 0.8744 (mmmt) REVERT: 7 44 ASN cc_start: 0.9188 (t0) cc_final: 0.8745 (p0) REVERT: 8 95 LYS cc_start: 0.8820 (mmmt) cc_final: 0.8475 (mmmm) REVERT: a 44 ASN cc_start: 0.9233 (t0) cc_final: 0.8780 (p0) REVERT: b 95 LYS cc_start: 0.8959 (mmmt) cc_final: 0.8682 (mmmt) REVERT: c 95 LYS cc_start: 0.8923 (mmmt) cc_final: 0.8628 (mmmt) REVERT: f 94 GLU cc_start: 0.8642 (pm20) cc_final: 0.8139 (pm20) REVERT: f 95 LYS cc_start: 0.9042 (mmtt) cc_final: 0.8840 (mmmt) REVERT: i 95 LYS cc_start: 0.8896 (mmmt) cc_final: 0.8644 (mmmt) REVERT: j 44 ASN cc_start: 0.9209 (t0) cc_final: 0.8652 (p0) REVERT: k 5 THR cc_start: 0.7322 (p) cc_final: 0.6169 (t) REVERT: k 31 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.9111 (mm) REVERT: k 95 LYS cc_start: 0.8973 (mmtt) cc_final: 0.8690 (mmmt) REVERT: l 31 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9309 (mm) REVERT: n 95 LYS cc_start: 0.9061 (mmmt) cc_final: 0.8575 (mmmm) REVERT: o 83 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.9112 (mm) REVERT: o 95 LYS cc_start: 0.8952 (mmmt) cc_final: 0.8554 (mmmm) REVERT: q 95 LYS cc_start: 0.8924 (mmtt) cc_final: 0.8719 (mmmt) REVERT: s 95 LYS cc_start: 0.9035 (mmmt) cc_final: 0.8754 (mmmt) REVERT: t 95 LYS cc_start: 0.8736 (mmmt) cc_final: 0.8520 (mmmt) REVERT: v 83 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.9089 (mp) REVERT: w 95 LYS cc_start: 0.8824 (mmmt) cc_final: 0.8576 (mmmt) REVERT: x 44 ASN cc_start: 0.9197 (t0) cc_final: 0.8590 (p0) REVERT: AA 83 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9007 (mp) REVERT: AA 95 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8670 (mmmt) REVERT: AB 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8591 (p0) REVERT: AB 95 LYS cc_start: 0.8807 (mmmt) cc_final: 0.8558 (mmmt) REVERT: AC 44 ASN cc_start: 0.9219 (t0) cc_final: 0.8692 (p0) REVERT: AD 95 LYS cc_start: 0.9086 (mmmt) cc_final: 0.8580 (mmmt) REVERT: AF 95 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8665 (mmmt) REVERT: AG 93 MET cc_start: 0.8840 (mmm) cc_final: 0.8469 (tpp) REVERT: AG 95 LYS cc_start: 0.8912 (mmmt) cc_final: 0.8356 (mmmm) REVERT: AI 5 THR cc_start: 0.6564 (t) cc_final: 0.6302 (p) REVERT: AI 95 LYS cc_start: 0.8780 (mmmt) cc_final: 0.8059 (mmmt) REVERT: AJ 95 LYS cc_start: 0.9072 (mmmt) cc_final: 0.8832 (mmmt) REVERT: AK 93 MET cc_start: 0.9126 (tpp) cc_final: 0.8912 (mmm) REVERT: AO 95 LYS cc_start: 0.8871 (mmmt) cc_final: 0.8619 (mmmt) REVERT: AP 44 ASN cc_start: 0.9224 (t0) cc_final: 0.8709 (p0) REVERT: AP 95 LYS cc_start: 0.8926 (mmmt) cc_final: 0.8627 (mmmm) REVERT: AR 44 ASN cc_start: 0.9188 (t0) cc_final: 0.8686 (p0) REVERT: AR 93 MET cc_start: 0.9069 (tpp) cc_final: 0.8813 (mmm) REVERT: AS 31 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9124 (mm) REVERT: AS 44 ASN cc_start: 0.9247 (t0) cc_final: 0.8647 (p0) REVERT: AS 95 LYS cc_start: 0.9023 (mmtt) cc_final: 0.8809 (mmmt) REVERT: AT 44 ASN cc_start: 0.9171 (t0) cc_final: 0.8874 (p0) REVERT: AV 34 PHE cc_start: 0.8756 (t80) cc_final: 0.8554 (t80) REVERT: AV 68 PHE cc_start: 0.9233 (m-80) cc_final: 0.8827 (t80) REVERT: AW 31 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9151 (mm) REVERT: AW 95 LYS cc_start: 0.9031 (mmmt) cc_final: 0.8829 (mmmt) REVERT: AX 44 ASN cc_start: 0.9234 (t0) cc_final: 0.8578 (p0) REVERT: AX 95 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8725 (mmmt) REVERT: AY 44 ASN cc_start: 0.9217 (t0) cc_final: 0.8683 (p0) REVERT: AZ 44 ASN cc_start: 0.9211 (t0) cc_final: 0.8701 (p0) REVERT: A0 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9178 (mm) REVERT: A2 34 PHE cc_start: 0.8806 (t80) cc_final: 0.8581 (t80) REVERT: A5 44 ASN cc_start: 0.9189 (t0) cc_final: 0.8579 (p0) REVERT: A5 95 LYS cc_start: 0.8846 (mmmt) cc_final: 0.8627 (mmmt) REVERT: A6 95 LYS cc_start: 0.8871 (mmmt) cc_final: 0.8643 (mmmt) REVERT: A7 62 MET cc_start: 0.9311 (mmm) cc_final: 0.9035 (mmm) REVERT: A7 95 LYS cc_start: 0.8951 (mmmt) cc_final: 0.8702 (mmmt) REVERT: A9 44 ASN cc_start: 0.9158 (t0) cc_final: 0.8828 (p0) REVERT: A9 95 LYS cc_start: 0.8747 (mmmt) cc_final: 0.8487 (mmmt) REVERT: BA 94 GLU cc_start: 0.8105 (pm20) cc_final: 0.7218 (pm20) REVERT: BA 95 LYS cc_start: 0.8999 (mmmt) cc_final: 0.8657 (mmmt) REVERT: A 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8831 (p0) REVERT: A 95 LYS cc_start: 0.8965 (mmmt) cc_final: 0.8662 (mmmt) REVERT: BC 95 LYS cc_start: 0.8758 (mmmt) cc_final: 0.8529 (mmmt) REVERT: BD 44 ASN cc_start: 0.9254 (t0) cc_final: 0.8788 (p0) REVERT: BF 5 THR cc_start: 0.7702 (p) cc_final: 0.7157 (t) REVERT: BG 44 ASN cc_start: 0.9253 (t0) cc_final: 0.8774 (p0) REVERT: BH 44 ASN cc_start: 0.9210 (t0) cc_final: 0.8891 (p0) REVERT: BH 93 MET cc_start: 0.9087 (tpp) cc_final: 0.8849 (mmm) REVERT: BH 95 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8710 (mmmt) REVERT: BI 44 ASN cc_start: 0.9168 (t0) cc_final: 0.8595 (p0) REVERT: BJ 31 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.9104 (mm) REVERT: BK 95 LYS cc_start: 0.8943 (mmmt) cc_final: 0.8725 (mmmt) REVERT: BL 44 ASN cc_start: 0.9222 (t0) cc_final: 0.8718 (p0) REVERT: BN 34 PHE cc_start: 0.8849 (t80) cc_final: 0.8619 (t80) REVERT: BN 44 ASN cc_start: 0.9268 (t0) cc_final: 0.8825 (p0) REVERT: BN 95 LYS cc_start: 0.8746 (mmmt) cc_final: 0.8540 (mmmt) REVERT: BP 95 LYS cc_start: 0.9043 (mmtt) cc_final: 0.8803 (mmmt) REVERT: BQ 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8832 (p0) REVERT: BQ 95 LYS cc_start: 0.8929 (mmtt) cc_final: 0.8656 (mmmt) REVERT: BS 62 MET cc_start: 0.9258 (mmp) cc_final: 0.9051 (mmt) REVERT: BT 44 ASN cc_start: 0.9172 (t0) cc_final: 0.8680 (p0) REVERT: BT 95 LYS cc_start: 0.8951 (mmmt) cc_final: 0.8703 (mmmt) REVERT: BV 44 ASN cc_start: 0.9222 (t0) cc_final: 0.8712 (p0) REVERT: BW 44 ASN cc_start: 0.9202 (t0) cc_final: 0.8660 (p0) REVERT: BX 31 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9164 (mm) REVERT: BX 44 ASN cc_start: 0.9194 (t0) cc_final: 0.8902 (p0) REVERT: BX 91 ILE cc_start: 0.9289 (mm) cc_final: 0.9083 (mm) REVERT: BY 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8784 (p0) REVERT: BZ 34 PHE cc_start: 0.9031 (t80) cc_final: 0.8795 (t80) REVERT: BZ 44 ASN cc_start: 0.9016 (t0) cc_final: 0.8610 (p0) REVERT: BZ 95 LYS cc_start: 0.8955 (mmmt) cc_final: 0.8737 (mmmt) REVERT: B0 44 ASN cc_start: 0.9164 (t0) cc_final: 0.8670 (p0) REVERT: B1 44 ASN cc_start: 0.9228 (t0) cc_final: 0.8619 (p0) REVERT: B2 44 ASN cc_start: 0.9228 (t0) cc_final: 0.8678 (p0) REVERT: B4 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8780 (p0) REVERT: B4 62 MET cc_start: 0.9165 (mmm) cc_final: 0.8886 (mmm) REVERT: B4 95 LYS cc_start: 0.9001 (mmtt) cc_final: 0.8774 (mmmt) REVERT: B6 44 ASN cc_start: 0.9160 (t0) cc_final: 0.8770 (p0) REVERT: B7 95 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8672 (mmmt) REVERT: B8 44 ASN cc_start: 0.9227 (t0) cc_final: 0.8870 (p0) REVERT: CA 44 ASN cc_start: 0.9496 (p0) cc_final: 0.9252 (t0) REVERT: CB 44 ASN cc_start: 0.9259 (t0) cc_final: 0.8831 (p0) REVERT: CC 95 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8695 (mmmt) REVERT: CD 44 ASN cc_start: 0.9186 (t0) cc_final: 0.8526 (p0) REVERT: CE 44 ASN cc_start: 0.9234 (t0) cc_final: 0.8708 (p0) REVERT: CF 95 LYS cc_start: 0.8996 (mmmt) cc_final: 0.8782 (mmmt) REVERT: CG 44 ASN cc_start: 0.9154 (t0) cc_final: 0.8589 (p0) REVERT: CH 31 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9150 (mm) REVERT: CH 44 ASN cc_start: 0.9160 (t0) cc_final: 0.8888 (p0) REVERT: CH 95 LYS cc_start: 0.8926 (mmmt) cc_final: 0.8519 (mmmt) REVERT: CJ 44 ASN cc_start: 0.9225 (t0) cc_final: 0.8822 (p0) REVERT: CK 44 ASN cc_start: 0.9133 (t0) cc_final: 0.8752 (p0) REVERT: CL 31 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9159 (mm) REVERT: CL 44 ASN cc_start: 0.9236 (t0) cc_final: 0.8875 (p0) REVERT: CM 44 ASN cc_start: 0.9158 (t0) cc_final: 0.8805 (p0) REVERT: CM 95 LYS cc_start: 0.8995 (mmmt) cc_final: 0.8747 (mmmt) REVERT: CN 44 ASN cc_start: 0.9265 (t0) cc_final: 0.8755 (p0) REVERT: CO 44 ASN cc_start: 0.9164 (t0) cc_final: 0.8832 (p0) REVERT: CP 44 ASN cc_start: 0.9223 (t0) cc_final: 0.8891 (p0) REVERT: CQ 44 ASN cc_start: 0.9173 (t0) cc_final: 0.8831 (p0) REVERT: CQ 95 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8458 (mmmm) REVERT: CR 31 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9097 (mm) REVERT: CR 44 ASN cc_start: 0.9129 (t0) cc_final: 0.8585 (p0) REVERT: CR 95 LYS cc_start: 0.9261 (mmtt) cc_final: 0.8912 (mmmt) REVERT: CS 95 LYS cc_start: 0.9071 (mmtt) cc_final: 0.8832 (mmmt) REVERT: CT 95 LYS cc_start: 0.9138 (mmtt) cc_final: 0.8899 (mmmt) REVERT: CU 44 ASN cc_start: 0.9124 (t0) cc_final: 0.8661 (p0) REVERT: CU 95 LYS cc_start: 0.8771 (mmmt) cc_final: 0.8519 (mmmt) REVERT: CV 31 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9209 (mm) REVERT: CV 44 ASN cc_start: 0.9242 (t0) cc_final: 0.8833 (p0) REVERT: CW 44 ASN cc_start: 0.9126 (t0) cc_final: 0.8799 (p0) REVERT: CW 95 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8673 (mmmt) REVERT: CX 5 THR cc_start: 0.6918 (p) cc_final: 0.6603 (p) REVERT: CY 44 ASN cc_start: 0.9152 (t0) cc_final: 0.8631 (p0) REVERT: CY 83 LEU cc_start: 0.9312 (OUTLIER) cc_final: 0.9010 (mm) REVERT: CY 95 LYS cc_start: 0.9212 (tptt) cc_final: 0.8908 (mmmt) REVERT: CZ 44 ASN cc_start: 0.9216 (t0) cc_final: 0.8849 (p0) REVERT: CZ 95 LYS cc_start: 0.8899 (mmtt) cc_final: 0.8696 (mmmt) REVERT: C0 44 ASN cc_start: 0.9213 (t0) cc_final: 0.8644 (p0) REVERT: C1 44 ASN cc_start: 0.9159 (t0) cc_final: 0.8745 (p0) REVERT: C1 95 LYS cc_start: 0.9080 (mmmt) cc_final: 0.8873 (mmmt) REVERT: C2 44 ASN cc_start: 0.9218 (t0) cc_final: 0.8736 (p0) REVERT: C2 62 MET cc_start: 0.9078 (mmm) cc_final: 0.8815 (mmp) REVERT: C3 44 ASN cc_start: 0.9193 (t0) cc_final: 0.8566 (p0) REVERT: C4 95 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8514 (mmmt) REVERT: C6 44 ASN cc_start: 0.9180 (t0) cc_final: 0.8839 (p0) REVERT: C7 44 ASN cc_start: 0.9207 (t0) cc_final: 0.8701 (p0) REVERT: C7 95 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8386 (mmmt) REVERT: C8 44 ASN cc_start: 0.9060 (t0) cc_final: 0.8638 (p0) REVERT: C8 95 LYS cc_start: 0.8873 (mmmt) cc_final: 0.8606 (mmmt) REVERT: C9 44 ASN cc_start: 0.9180 (t0) cc_final: 0.8688 (p0) REVERT: DA 44 ASN cc_start: 0.9159 (t0) cc_final: 0.8718 (p0) REVERT: DA 62 MET cc_start: 0.9306 (mmp) cc_final: 0.9097 (mmt) REVERT: DA 91 ILE cc_start: 0.9198 (mm) cc_final: 0.8960 (mm) REVERT: DB 44 ASN cc_start: 0.9138 (t0) cc_final: 0.8460 (p0) REVERT: DC 44 ASN cc_start: 0.9200 (t0) cc_final: 0.8656 (p0) REVERT: DD 95 LYS cc_start: 0.8909 (mmmt) cc_final: 0.8499 (mmmt) REVERT: DE 44 ASN cc_start: 0.9141 (t0) cc_final: 0.8684 (p0) REVERT: DF 31 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.9160 (mm) REVERT: DF 62 MET cc_start: 0.9153 (mmp) cc_final: 0.8899 (mmt) REVERT: DF 95 LYS cc_start: 0.8960 (mmmt) cc_final: 0.8602 (mmmt) REVERT: DG 93 MET cc_start: 0.8931 (mmm) cc_final: 0.8585 (tpp) REVERT: DH 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8819 (p0) REVERT: DI 44 ASN cc_start: 0.9111 (t0) cc_final: 0.8763 (p0) REVERT: DJ 44 ASN cc_start: 0.9211 (t0) cc_final: 0.8819 (p0) REVERT: DK 44 ASN cc_start: 0.9181 (t0) cc_final: 0.8817 (p0) REVERT: DK 93 MET cc_start: 0.9234 (tpp) cc_final: 0.8955 (mmm) REVERT: DL 44 ASN cc_start: 0.9109 (t0) cc_final: 0.8635 (p0) REVERT: DL 94 GLU cc_start: 0.7902 (pm20) cc_final: 0.6798 (pm20) REVERT: DL 95 LYS cc_start: 0.9041 (mmtt) cc_final: 0.8792 (mmmt) REVERT: DM 31 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9110 (mm) REVERT: DM 44 ASN cc_start: 0.9156 (t0) cc_final: 0.8683 (p0) REVERT: DM 93 MET cc_start: 0.8855 (mmm) cc_final: 0.8612 (tpp) REVERT: DN 44 ASN cc_start: 0.9232 (t0) cc_final: 0.8904 (p0) REVERT: DN 93 MET cc_start: 0.9225 (tpp) cc_final: 0.8860 (tpp) REVERT: DO 44 ASN cc_start: 0.9162 (t0) cc_final: 0.8856 (p0) REVERT: DP 44 ASN cc_start: 0.9142 (t0) cc_final: 0.8656 (p0) REVERT: DP 95 LYS cc_start: 0.8929 (mmmt) cc_final: 0.8703 (mmmt) REVERT: DQ 44 ASN cc_start: 0.9124 (t0) cc_final: 0.8651 (p0) REVERT: DS 44 ASN cc_start: 0.9257 (t0) cc_final: 0.8825 (p0) REVERT: DS 95 LYS cc_start: 0.9095 (mmtt) cc_final: 0.8862 (mmmt) REVERT: DT 44 ASN cc_start: 0.9241 (t0) cc_final: 0.8825 (p0) REVERT: DU 44 ASN cc_start: 0.9110 (t0) cc_final: 0.8580 (p0) REVERT: DU 95 LYS cc_start: 0.8948 (mmtt) cc_final: 0.8723 (mmmt) REVERT: DV 44 ASN cc_start: 0.9017 (t0) cc_final: 0.8627 (p0) REVERT: DV 95 LYS cc_start: 0.9120 (mmmt) cc_final: 0.8910 (mmmt) REVERT: DW 44 ASN cc_start: 0.9144 (t0) cc_final: 0.8659 (p0) REVERT: DX 44 ASN cc_start: 0.9151 (t0) cc_final: 0.8761 (p0) REVERT: DX 95 LYS cc_start: 0.8895 (mmtt) cc_final: 0.8688 (mmmt) REVERT: DY 44 ASN cc_start: 0.9238 (t0) cc_final: 0.8678 (p0) REVERT: DY 95 LYS cc_start: 0.9153 (mmtt) cc_final: 0.8913 (mmmt) REVERT: D0 95 LYS cc_start: 0.9187 (mmtm) cc_final: 0.8910 (mmmt) REVERT: D1 68 PHE cc_start: 0.8877 (t80) cc_final: 0.8651 (m-80) REVERT: D2 44 ASN cc_start: 0.9108 (t0) cc_final: 0.8719 (p0) REVERT: D2 95 LYS cc_start: 0.8926 (mmtt) cc_final: 0.8617 (mmmt) REVERT: D3 44 ASN cc_start: 0.9195 (t0) cc_final: 0.8867 (p0) REVERT: D3 94 GLU cc_start: 0.8067 (pm20) cc_final: 0.7065 (pm20) REVERT: D3 95 LYS cc_start: 0.9110 (mmtt) cc_final: 0.8857 (mmmt) REVERT: D4 69 PHE cc_start: 0.9247 (OUTLIER) cc_final: 0.8891 (t80) REVERT: D4 95 LYS cc_start: 0.8854 (mmtt) cc_final: 0.8627 (mmmt) REVERT: D5 44 ASN cc_start: 0.9185 (t0) cc_final: 0.8557 (p0) REVERT: D5 95 LYS cc_start: 0.8905 (mmtt) cc_final: 0.8630 (mmmt) REVERT: D6 44 ASN cc_start: 0.9162 (t0) cc_final: 0.8803 (p0) REVERT: D6 95 LYS cc_start: 0.8912 (mmtt) cc_final: 0.8683 (mmmt) outliers start: 299 outliers final: 231 residues processed: 2710 average time/residue: 1.1086 time to fit residues: 5355.9519 Evaluate side-chains 2608 residues out of total 15225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 2352 time to evaluate : 11.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 27 SER Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain P residue 27 SER Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain Z residue 18 LEU Chi-restraints excluded: chain 0 residue 83 LEU Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 83 LEU Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 18 LEU Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 83 LEU Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 83 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 83 LEU Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 83 LEU Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain y residue 83 LEU Chi-restraints excluded: chain AA residue 83 LEU Chi-restraints excluded: chain AC residue 18 LEU Chi-restraints excluded: chain AD residue 18 LEU Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 83 LEU Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 83 LEU Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 83 LEU Chi-restraints excluded: chain AK residue 18 LEU Chi-restraints excluded: chain AK residue 83 LEU Chi-restraints excluded: chain AL residue 18 LEU Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AM residue 18 LEU Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AO residue 18 LEU Chi-restraints excluded: chain AO residue 83 LEU Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AS residue 18 LEU Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 83 LEU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AW residue 18 LEU Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AX residue 18 LEU Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AZ residue 18 LEU Chi-restraints excluded: chain AZ residue 83 LEU Chi-restraints excluded: chain A0 residue 18 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A1 residue 18 LEU Chi-restraints excluded: chain A2 residue 18 LEU Chi-restraints excluded: chain A2 residue 83 LEU Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A5 residue 18 LEU Chi-restraints excluded: chain A5 residue 93 MET Chi-restraints excluded: chain A6 residue 18 LEU Chi-restraints excluded: chain A7 residue 18 LEU Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A9 residue 93 MET Chi-restraints excluded: chain BA residue 18 LEU Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain BB residue 18 LEU Chi-restraints excluded: chain BC residue 83 LEU Chi-restraints excluded: chain BD residue 18 LEU Chi-restraints excluded: chain BF residue 18 LEU Chi-restraints excluded: chain BF residue 83 LEU Chi-restraints excluded: chain BG residue 18 LEU Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 18 LEU Chi-restraints excluded: chain BI residue 83 LEU Chi-restraints excluded: chain BJ residue 18 LEU Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BK residue 18 LEU Chi-restraints excluded: chain BK residue 83 LEU Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BN residue 18 LEU Chi-restraints excluded: chain BN residue 94 GLU Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 83 LEU Chi-restraints excluded: chain BP residue 93 MET Chi-restraints excluded: chain BR residue 18 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 18 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 18 LEU Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 83 LEU Chi-restraints excluded: chain BW residue 93 MET Chi-restraints excluded: chain BX residue 31 LEU Chi-restraints excluded: chain BX residue 83 LEU Chi-restraints excluded: chain BZ residue 18 LEU Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 83 LEU Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 18 LEU Chi-restraints excluded: chain B2 residue 83 LEU Chi-restraints excluded: chain B2 residue 94 GLU Chi-restraints excluded: chain B3 residue 83 LEU Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 83 LEU Chi-restraints excluded: chain B4 residue 93 MET Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 94 GLU Chi-restraints excluded: chain B6 residue 93 MET Chi-restraints excluded: chain B7 residue 18 LEU Chi-restraints excluded: chain B9 residue 18 LEU Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CA residue 93 MET Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 83 LEU Chi-restraints excluded: chain CD residue 18 LEU Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 83 LEU Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CH residue 18 LEU Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 83 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 83 LEU Chi-restraints excluded: chain CM residue 18 LEU Chi-restraints excluded: chain CM residue 83 LEU Chi-restraints excluded: chain CM residue 93 MET Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 83 LEU Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 93 MET Chi-restraints excluded: chain CR residue 18 LEU Chi-restraints excluded: chain CR residue 31 LEU Chi-restraints excluded: chain CR residue 83 LEU Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CT residue 18 LEU Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CT residue 94 GLU Chi-restraints excluded: chain CU residue 18 LEU Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 83 LEU Chi-restraints excluded: chain CW residue 18 LEU Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 83 LEU Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 83 LEU Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 91 ILE Chi-restraints excluded: chain C1 residue 83 LEU Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 83 LEU Chi-restraints excluded: chain C3 residue 18 LEU Chi-restraints excluded: chain C3 residue 83 LEU Chi-restraints excluded: chain C3 residue 94 GLU Chi-restraints excluded: chain C5 residue 83 LEU Chi-restraints excluded: chain C6 residue 83 LEU Chi-restraints excluded: chain C7 residue 18 LEU Chi-restraints excluded: chain C7 residue 94 GLU Chi-restraints excluded: chain C8 residue 18 LEU Chi-restraints excluded: chain C8 residue 83 LEU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 18 LEU Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 18 LEU Chi-restraints excluded: chain DH residue 83 LEU Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 83 LEU Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 83 LEU Chi-restraints excluded: chain DL residue 18 LEU Chi-restraints excluded: chain DL residue 83 LEU Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DN residue 18 LEU Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 83 LEU Chi-restraints excluded: chain DP residue 18 LEU Chi-restraints excluded: chain DP residue 83 LEU Chi-restraints excluded: chain DQ residue 18 LEU Chi-restraints excluded: chain DQ residue 83 LEU Chi-restraints excluded: chain DR residue 18 LEU Chi-restraints excluded: chain DS residue 18 LEU Chi-restraints excluded: chain DT residue 18 LEU Chi-restraints excluded: chain DT residue 83 LEU Chi-restraints excluded: chain DU residue 18 LEU Chi-restraints excluded: chain DV residue 18 LEU Chi-restraints excluded: chain DV residue 83 LEU Chi-restraints excluded: chain DW residue 83 LEU Chi-restraints excluded: chain DX residue 18 LEU Chi-restraints excluded: chain DY residue 18 LEU Chi-restraints excluded: chain DZ residue 18 LEU Chi-restraints excluded: chain D0 residue 18 LEU Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 18 LEU Chi-restraints excluded: chain D1 residue 83 LEU Chi-restraints excluded: chain D1 residue 94 GLU Chi-restraints excluded: chain D2 residue 18 LEU Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 83 LEU Chi-restraints excluded: chain D3 residue 18 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D4 residue 18 LEU Chi-restraints excluded: chain D4 residue 68 PHE Chi-restraints excluded: chain D4 residue 69 PHE Chi-restraints excluded: chain D5 residue 5 THR Chi-restraints excluded: chain D5 residue 18 LEU Chi-restraints excluded: chain D5 residue 68 PHE Chi-restraints excluded: chain D5 residue 94 GLU Chi-restraints excluded: chain D6 residue 18 LEU Chi-restraints excluded: chain D6 residue 68 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1827 random chunks: chunk 888 optimal weight: 4.9990 chunk 1151 optimal weight: 9.9990 chunk 1543 optimal weight: 7.9990 chunk 444 optimal weight: 10.0000 chunk 1336 optimal weight: 0.4980 chunk 214 optimal weight: 4.9990 chunk 402 optimal weight: 4.9990 chunk 1451 optimal weight: 0.9980 chunk 607 optimal weight: 20.0000 chunk 1490 optimal weight: 8.9990 chunk 183 optimal weight: 8.9990 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 60 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3037 r_free = 0.3037 target = 0.042171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2755 r_free = 0.2755 target = 0.034720 restraints weight = 865625.160| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2793 r_free = 0.2793 target = 0.035794 restraints weight = 460673.677| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2819 r_free = 0.2819 target = 0.036525 restraints weight = 308891.339| |-----------------------------------------------------------------------------| r_work (final): 0.2817 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8856 moved from start: 0.3350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 142303 Z= 0.266 Angle : 0.786 15.256 194677 Z= 0.374 Chirality : 0.045 0.385 25578 Planarity : 0.006 0.043 23345 Dihedral : 4.143 20.131 19285 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 10.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.11 % Favored : 93.89 % Rotamer: Outliers : 1.89 % Allowed : 27.32 % Favored : 70.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.23 (0.07), residues: 18676 helix: 3.17 (0.04), residues: 16037 sheet: None (None), residues: 0 loop : -5.27 (0.08), residues: 2639 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS a 56 PHE 0.025 0.001 PHECB 34 TYR 0.015 0.001 TYR c 73 =============================================================================== Job complete usr+sys time: 65051.36 seconds wall clock time: 1119 minutes 26.01 seconds (67166.01 seconds total)