Starting phenix.real_space_refine on Sun Mar 17 22:30:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roi_24597/03_2024/7roi_24597.pdb" } resolution = 4.3 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= 0.029 sd= 0.107 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 400 5.16 5 C 92600 2.51 5 N 20200 2.21 5 O 24000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AM TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AQ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AR TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AT TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AU TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AX TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AZ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AZ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A5 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A6 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A7 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A7 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A8 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A9 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BL TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BM PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BM TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BN TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BO TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BT TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BU TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BV TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BX TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BY PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BY TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BZ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BZ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B6 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B7 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B8 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B8 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B9 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CM PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CM TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CN PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CN TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CO TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CR TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CU TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CV PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CV TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CW PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CW TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CZ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CZ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C5 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C6 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C7 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C8 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C8 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C9 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DM PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DM TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DN PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DN TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DO PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DO TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DQ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DQ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DT PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DT TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DV PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DV TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DW PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DW TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DX PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DX TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DY PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DY TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DZ PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DZ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D0 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D1 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D2 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D3 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 137200 Number of models: 1 Model: "" Number of chains: 200 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: "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: "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: "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} Time building chain proxies: 45.42, per 1000 atoms: 0.33 Number of scatterers: 137200 At special positions: 0 Unit cell: (342.1, 342.1, 173.8, 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 400 16.00 O 24000 8.00 N 20200 7.00 C 92600 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: 38.93 Conformation dependent library (CDL) restraints added in 17.9 seconds 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33600 Finding SS restraints... Secondary structure from input PDB file: 400 helices and 0 sheets defined 87.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.57 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: 4.118A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL A 82 " --> pdb=" O VAL A 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL B 82 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL C 82 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL D 82 " --> pdb=" O VAL D 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL E 82 " --> pdb=" O VAL E 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL F 82 " --> pdb=" O VAL F 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL G 82 " --> pdb=" O VAL G 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL H 82 " --> pdb=" O VAL H 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL I 82 " --> pdb=" O VAL I 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL J 82 " --> pdb=" O VAL J 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL K 82 " --> pdb=" O VAL K 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL L 82 " --> pdb=" O VAL L 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL M 82 " --> pdb=" O VAL M 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL N 82 " --> pdb=" O VAL N 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL P 82 " --> pdb=" O VAL P 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL Q 82 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL R 82 " --> pdb=" O VAL R 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL S 82 " --> pdb=" O VAL S 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL T 82 " --> pdb=" O VAL T 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL U 82 " --> pdb=" O VAL U 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL V 82 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL W 82 " --> pdb=" O VAL W 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL X 82 " --> pdb=" O VAL X 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL Y 82 " --> pdb=" O VAL Y 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL Z 82 " --> pdb=" O VAL Z 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 1 82 " --> pdb=" O VAL 1 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL 2 82 " --> pdb=" O VAL 2 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 3 82 " --> pdb=" O VAL 3 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 4 82 " --> pdb=" O VAL 4 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL 5 82 " --> pdb=" O VAL 5 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 6 82 " --> pdb=" O VAL 6 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 8 82 " --> pdb=" O VAL 8 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL 9 82 " --> pdb=" O VAL 9 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL b 82 " --> pdb=" O VAL b 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL c 82 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL d 82 " --> pdb=" O VAL d 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL e 82 " --> pdb=" O VAL e 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.116A 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: 4.119A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL f 82 " --> pdb=" O VAL f 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL g 82 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL h 82 " --> pdb=" O VAL h 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL i 82 " --> pdb=" O VAL i 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL j 82 " --> pdb=" O VAL j 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL k 82 " --> pdb=" O VAL k 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL l 82 " --> pdb=" O VAL l 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL m 82 " --> pdb=" O VAL m 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL q 82 " --> pdb=" O VAL q 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL r 82 " --> pdb=" O VAL r 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL s 82 " --> pdb=" O VAL s 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL t 82 " --> pdb=" O VAL t 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL u 82 " --> pdb=" O VAL u 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL v 82 " --> pdb=" O VAL v 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL w 82 " --> pdb=" O VAL w 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL x 82 " --> pdb=" O VAL x 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL y 82 " --> pdb=" O VAL y 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL z 82 " --> pdb=" O VAL z 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAA 82 " --> pdb=" O VALAA 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAB 82 " --> pdb=" O VALAB 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAC 82 " --> pdb=" O VALAC 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAD 82 " --> pdb=" O VALAD 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAE 82 " --> pdb=" O VALAE 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAF 82 " --> pdb=" O VALAF 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAG 82 " --> pdb=" O VALAG 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAH 82 " --> pdb=" O VALAH 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAI 82 " --> pdb=" O VALAI 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAJ 82 " --> pdb=" O VALAJ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAK 82 " --> pdb=" O VALAK 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAL 82 " --> pdb=" O VALAL 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAM 82 " --> pdb=" O VALAM 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAN 82 " --> pdb=" O VALAN 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAO 82 " --> pdb=" O VALAO 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAP 82 " --> pdb=" O VALAP 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAQ 82 " --> pdb=" O VALAQ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAR 82 " --> pdb=" O VALAR 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAS 82 " --> pdb=" O VALAS 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAT 82 " --> pdb=" O VALAT 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAU 82 " --> pdb=" O VALAU 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAV 82 " --> pdb=" O VALAV 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAW 82 " --> pdb=" O VALAW 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAX 82 " --> pdb=" O VALAX 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALAY 82 " --> pdb=" O VALAY 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALAZ 82 " --> pdb=" O VALAZ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA0 82 " --> pdb=" O VALA0 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALA1 82 " --> pdb=" O VALA1 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA2 82 " --> pdb=" O VALA2 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA3 82 " --> pdb=" O VALA3 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA4 82 " --> pdb=" O VALA4 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.116A 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: 4.118A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA5 82 " --> pdb=" O VALA5 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALA6 82 " --> pdb=" O VALA6 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA7 82 " --> pdb=" O VALA7 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALA8 82 " --> pdb=" O VALA8 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALA9 82 " --> pdb=" O VALA9 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBA 82 " --> pdb=" O VALBA 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBB 82 " --> pdb=" O VALBB 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBC 82 " --> pdb=" O VALBC 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBD 82 " --> pdb=" O VALBD 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBE 82 " --> pdb=" O VALBE 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBF 82 " --> pdb=" O VALBF 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBG 82 " --> pdb=" O VALBG 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBH 82 " --> pdb=" O VALBH 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBI 82 " --> pdb=" O VALBI 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBJ 82 " --> pdb=" O VALBJ 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBK 82 " --> pdb=" O VALBK 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBL 82 " --> pdb=" O VALBL 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBN 82 " --> pdb=" O VALBN 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBO 82 " --> pdb=" O VALBO 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBP 82 " --> pdb=" O VALBP 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBQ 82 " --> pdb=" O VALBQ 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBR 82 " --> pdb=" O VALBR 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBS 82 " --> pdb=" O VALBS 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBT 82 " --> pdb=" O VALBT 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBU 82 " --> pdb=" O VALBU 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALBV 82 " --> pdb=" O VALBV 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBW 82 " --> pdb=" O VALBW 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBX 82 " --> pdb=" O VALBX 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBY 82 " --> pdb=" O VALBY 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALBZ 82 " --> pdb=" O VALBZ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALB0 82 " --> pdb=" O VALB0 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALB1 82 " --> pdb=" O VALB1 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB2 82 " --> pdb=" O VALB2 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB3 82 " --> pdb=" O VALB3 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB4 82 " --> pdb=" O VALB4 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB5 82 " --> pdb=" O VALB5 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALB6 82 " --> pdb=" O VALB6 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB7 82 " --> pdb=" O VALB7 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALB8 82 " --> pdb=" O VALB8 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALB9 82 " --> pdb=" O VALB9 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCA 82 " --> pdb=" O VALCA 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCB 82 " --> pdb=" O VALCB 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCC 82 " --> pdb=" O VALCC 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCD 82 " --> pdb=" O VALCD 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCE 82 " --> pdb=" O VALCE 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCF 82 " --> pdb=" O VALCF 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCG 82 " --> pdb=" O VALCG 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCH 82 " --> pdb=" O VALCH 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCI 82 " --> pdb=" O VALCI 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCJ 82 " --> pdb=" O VALCJ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCK 82 " --> pdb=" O VALCK 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCL 82 " --> pdb=" O VALCL 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCM 82 " --> pdb=" O VALCM 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCN 82 " --> pdb=" O VALCN 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCO 82 " --> pdb=" O VALCO 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCP 82 " --> pdb=" O VALCP 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCQ 82 " --> pdb=" O VALCQ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCR 82 " --> pdb=" O VALCR 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCS 82 " --> pdb=" O VALCS 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCT 82 " --> pdb=" O VALCT 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCU 82 " --> pdb=" O VALCU 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCV 82 " --> pdb=" O VALCV 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCW 82 " --> pdb=" O VALCW 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALCX 82 " --> pdb=" O VALCX 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCY 82 " --> pdb=" O VALCY 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALCZ 82 " --> pdb=" O VALCZ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALC0 82 " --> pdb=" O VALC0 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALC1 82 " --> pdb=" O VALC1 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALC2 82 " --> pdb=" O VALC2 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALC3 82 " --> pdb=" O VALC3 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALC4 82 " --> pdb=" O VALC4 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALC5 82 " --> pdb=" O VALC5 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALC6 82 " --> pdb=" O VALC6 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALC7 82 " --> pdb=" O VALC7 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALC8 82 " --> pdb=" O VALC8 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALC9 82 " --> pdb=" O VALC9 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDA 82 " --> pdb=" O VALDA 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDB 82 " --> pdb=" O VALDB 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDC 82 " --> pdb=" O VALDC 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDD 82 " --> pdb=" O VALDD 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDE 82 " --> pdb=" O VALDE 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDF 82 " --> pdb=" O VALDF 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDG 82 " --> pdb=" O VALDG 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDH 82 " --> pdb=" O VALDH 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDI 82 " --> pdb=" O VALDI 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDJ 82 " --> pdb=" O VALDJ 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDK 82 " --> pdb=" O VALDK 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDL 82 " --> pdb=" O VALDL 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDM 82 " --> pdb=" O VALDM 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDN 82 " --> pdb=" O VALDN 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDO 82 " --> pdb=" O VALDO 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDP 82 " --> pdb=" O VALDP 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDQ 82 " --> pdb=" O VALDQ 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDR 82 " --> pdb=" O VALDR 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDS 82 " --> pdb=" O VALDS 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDT 82 " --> pdb=" O VALDT 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDU 82 " --> pdb=" O VALDU 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDV 82 " --> pdb=" O VALDV 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDW 82 " --> pdb=" O VALDW 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDX 82 " --> pdb=" O VALDX 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALDY 82 " --> pdb=" O VALDY 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.118A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VALDZ 82 " --> pdb=" O VALDZ 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.114A 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: 4.119A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALD0 82 " --> pdb=" O VALD0 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.118A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALD1 82 " --> pdb=" O VALD1 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALD2 82 " --> pdb=" O VALD2 78 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.115A 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: 4.119A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VALD3 82 " --> pdb=" O VALD3 78 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N PHED3 96 " --> pdb=" O ILED3 92 " (cutoff:3.500A) 12600 hydrogen bonds defined for protein. 37800 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: 48.83 Time building geometry restraints manager: 42.91 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: 40000 1.34 - 1.46: 23711 1.46 - 1.57: 75689 1.57 - 1.69: 0 1.69 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CA PHEDH 69 " pdb=" C PHEDH 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.23e+00 bond pdb=" CA PHEC4 69 " pdb=" C PHEC4 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.21e+00 bond pdb=" CA PHEDJ 69 " pdb=" C PHEDJ 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.20e+00 bond pdb=" CA PHECU 69 " pdb=" C PHECU 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.19e+00 bond pdb=" CA PHE v 69 " pdb=" C PHE v 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.18e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 99.38 - 105.74: 3800 105.74 - 112.10: 74986 112.10 - 118.46: 35014 118.46 - 124.83: 76800 124.83 - 131.19: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" CA THRB5 5 " pdb=" CB THRB5 5 " pdb=" CG2 THRB5 5 " ideal model delta sigma weight residual 110.50 114.39 -3.89 1.70e+00 3.46e-01 5.24e+00 angle pdb=" CA THR n 5 " pdb=" CB THR n 5 " pdb=" CG2 THR n 5 " ideal model delta sigma weight residual 110.50 114.38 -3.88 1.70e+00 3.46e-01 5.22e+00 angle pdb=" CA THR V 5 " pdb=" CB THR V 5 " pdb=" CG2 THR V 5 " ideal model delta sigma weight residual 110.50 114.38 -3.88 1.70e+00 3.46e-01 5.22e+00 angle pdb=" CA THRBL 5 " pdb=" CB THRBL 5 " pdb=" CG2 THRBL 5 " ideal model delta sigma weight residual 110.50 114.38 -3.88 1.70e+00 3.46e-01 5.21e+00 angle pdb=" CA THRA5 5 " pdb=" CB THRA5 5 " pdb=" CG2 THRA5 5 " ideal model delta sigma weight residual 110.50 114.38 -3.88 1.70e+00 3.46e-01 5.21e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 7.91: 62520 7.91 - 15.82: 8680 15.82 - 23.73: 5400 23.73 - 31.63: 1805 31.63 - 39.54: 1795 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N LEUC9 17 " pdb=" CA LEUC9 17 " pdb=" CB LEUC9 17 " pdb=" CG LEUC9 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.00 36.00 3 1.50e+01 4.44e-03 6.21e+00 dihedral pdb=" N LEUBA 17 " pdb=" CA LEUBA 17 " pdb=" CB LEUBA 17 " pdb=" CG LEUBA 17 " ideal model delta sinusoidal sigma weight residual -60.00 -95.99 35.99 3 1.50e+01 4.44e-03 6.20e+00 dihedral pdb=" N LEUAL 17 " pdb=" CA LEUAL 17 " pdb=" CB LEUAL 17 " pdb=" CG LEUAL 17 " ideal model delta sinusoidal sigma weight residual -60.00 -95.99 35.99 3 1.50e+01 4.44e-03 6.20e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 15535 0.032 - 0.063: 5215 0.063 - 0.095: 3391 0.095 - 0.127: 659 0.127 - 0.158: 400 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CA THRBT 5 " pdb=" N THRBT 5 " pdb=" C THRBT 5 " pdb=" CB THRBT 5 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.27e-01 chirality pdb=" CA THR a 5 " pdb=" N THR a 5 " pdb=" C THR a 5 " pdb=" CB THR a 5 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.23e-01 chirality pdb=" CA THRCQ 5 " pdb=" N THRCQ 5 " pdb=" C THRCQ 5 " pdb=" CB THRCQ 5 " both_signs ideal model delta sigma weight residual False 2.53 2.37 0.16 2.00e-01 2.50e+01 6.23e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE 5 69 " 0.028 5.00e-02 4.00e+02 4.23e-02 2.86e+00 pdb=" N PRO 5 70 " -0.073 5.00e-02 4.00e+02 pdb=" CA PRO 5 70 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO 5 70 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEAM 69 " 0.028 5.00e-02 4.00e+02 4.23e-02 2.86e+00 pdb=" N PROAM 70 " -0.073 5.00e-02 4.00e+02 pdb=" CA PROAM 70 " 0.022 5.00e-02 4.00e+02 pdb=" CD PROAM 70 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEBV 69 " 0.028 5.00e-02 4.00e+02 4.23e-02 2.86e+00 pdb=" N PROBV 70 " -0.073 5.00e-02 4.00e+02 pdb=" CA PROBV 70 " 0.022 5.00e-02 4.00e+02 pdb=" CD PROBV 70 " 0.024 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.40 - 2.90: 58560 2.90 - 3.40: 164044 3.40 - 3.90: 224472 3.90 - 4.40: 236173 4.40 - 4.90: 400465 Nonbonded interactions: 1083714 Sorted by model distance: nonbonded pdb=" O SERBW 64 " pdb=" OG SERBW 67 " model vdw 2.400 2.440 nonbonded pdb=" O SER G 64 " pdb=" OG SER G 67 " model vdw 2.400 2.440 nonbonded pdb=" O SERA2 64 " pdb=" OG SERA2 67 " model vdw 2.400 2.440 nonbonded pdb=" O SERAE 64 " pdb=" OG SERAE 67 " model vdw 2.400 2.440 nonbonded pdb=" O SERCM 64 " pdb=" OG SERCM 67 " model vdw 2.400 2.440 ... (remaining 1083709 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 '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: 3.900 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.110 Extract box with map and model: 21.350 Check model and map are aligned: 1.300 Set scattering table: 0.800 Process input model: 251.720 Find NCS groups from input model: 7.860 Set up NCS constraints: 4.840 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:2.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 294.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8686 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 0.026 140200 Z= 0.273 Angle : 0.663 5.385 191800 Z= 0.352 Chirality : 0.046 0.158 25200 Planarity : 0.006 0.042 23000 Dihedral : 12.414 39.544 46600 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 9.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 1.33 % Allowed : 10.67 % Favored : 88.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.63 (0.06), residues: 18400 helix: 2.18 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.80 (0.06), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBG 56 PHE 0.016 0.002 PHEAJ 66 TYR 0.003 0.001 TYR w 52 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4393 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 4193 time to evaluate : 11.138 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 91 ILE cc_start: 0.9696 (mt) cc_final: 0.9416 (mm) REVERT: E 95 LYS cc_start: 0.8927 (mmtt) cc_final: 0.8715 (tmtt) REVERT: F 95 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8595 (tmtt) REVERT: H 5 THR cc_start: 0.7208 (OUTLIER) cc_final: 0.6803 (t) REVERT: H 91 ILE cc_start: 0.9698 (mt) cc_final: 0.9364 (mm) REVERT: J 5 THR cc_start: 0.7335 (OUTLIER) cc_final: 0.7027 (t) REVERT: J 91 ILE cc_start: 0.9707 (mt) cc_final: 0.9496 (mm) REVERT: L 34 PHE cc_start: 0.8963 (t80) cc_final: 0.8621 (t80) REVERT: L 62 MET cc_start: 0.9389 (mmm) cc_final: 0.9083 (mmm) REVERT: N 5 THR cc_start: 0.7261 (OUTLIER) cc_final: 0.6682 (t) REVERT: P 5 THR cc_start: 0.7392 (OUTLIER) cc_final: 0.5960 (t) REVERT: P 95 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8474 (mmpt) REVERT: Q 5 THR cc_start: 0.7377 (OUTLIER) cc_final: 0.6981 (t) REVERT: R 5 THR cc_start: 0.7334 (OUTLIER) cc_final: 0.6672 (t) REVERT: S 91 ILE cc_start: 0.9692 (mt) cc_final: 0.9407 (mm) REVERT: T 91 ILE cc_start: 0.9704 (mt) cc_final: 0.9486 (mm) REVERT: U 5 THR cc_start: 0.7767 (OUTLIER) cc_final: 0.6988 (t) REVERT: V 58 LEU cc_start: 0.9283 (mt) cc_final: 0.9067 (mp) REVERT: V 91 ILE cc_start: 0.9724 (mt) cc_final: 0.9507 (mm) REVERT: Y 5 THR cc_start: 0.7596 (OUTLIER) cc_final: 0.7150 (t) REVERT: Y 91 ILE cc_start: 0.9711 (mt) cc_final: 0.9496 (mm) REVERT: Z 58 LEU cc_start: 0.9154 (mt) cc_final: 0.8903 (mp) REVERT: 2 5 THR cc_start: 0.7360 (OUTLIER) cc_final: 0.6694 (t) REVERT: 2 91 ILE cc_start: 0.9694 (mt) cc_final: 0.9399 (mm) REVERT: 4 34 PHE cc_start: 0.9030 (t80) cc_final: 0.8702 (t80) REVERT: 4 78 VAL cc_start: 0.9242 (t) cc_final: 0.9027 (t) REVERT: 4 91 ILE cc_start: 0.9719 (mt) cc_final: 0.9462 (mm) REVERT: 5 5 THR cc_start: 0.7673 (OUTLIER) cc_final: 0.6834 (t) REVERT: 6 91 ILE cc_start: 0.9713 (mt) cc_final: 0.9468 (mm) REVERT: 8 62 MET cc_start: 0.9446 (mmm) cc_final: 0.9089 (mmm) REVERT: 9 5 THR cc_start: 0.7419 (OUTLIER) cc_final: 0.6700 (t) REVERT: a 5 THR cc_start: 0.7501 (OUTLIER) cc_final: 0.6826 (t) REVERT: b 58 LEU cc_start: 0.9348 (mt) cc_final: 0.8995 (mp) REVERT: d 5 THR cc_start: 0.7555 (OUTLIER) cc_final: 0.6735 (t) REVERT: d 91 ILE cc_start: 0.9696 (mt) cc_final: 0.9441 (mm) REVERT: f 78 VAL cc_start: 0.9225 (t) cc_final: 0.8961 (t) REVERT: h 5 THR cc_start: 0.7575 (OUTLIER) cc_final: 0.6963 (t) REVERT: h 91 ILE cc_start: 0.9687 (mt) cc_final: 0.9453 (mm) REVERT: j 5 THR cc_start: 0.7339 (OUTLIER) cc_final: 0.6814 (t) REVERT: k 5 THR cc_start: 0.7548 (OUTLIER) cc_final: 0.6671 (t) REVERT: l 5 THR cc_start: 0.7486 (OUTLIER) cc_final: 0.6964 (t) REVERT: l 34 PHE cc_start: 0.8987 (t80) cc_final: 0.8579 (t80) REVERT: l 91 ILE cc_start: 0.9737 (mt) cc_final: 0.9510 (mm) REVERT: m 93 MET cc_start: 0.8831 (tpp) cc_final: 0.8484 (mpp) REVERT: n 91 ILE cc_start: 0.9710 (mt) cc_final: 0.9452 (mm) REVERT: p 91 ILE cc_start: 0.9703 (mt) cc_final: 0.9490 (mm) REVERT: r 5 THR cc_start: 0.7461 (OUTLIER) cc_final: 0.6811 (t) REVERT: r 78 VAL cc_start: 0.9184 (t) cc_final: 0.8788 (t) REVERT: s 5 THR cc_start: 0.7555 (OUTLIER) cc_final: 0.6589 (t) REVERT: s 34 PHE cc_start: 0.8887 (t80) cc_final: 0.8604 (t80) REVERT: s 91 ILE cc_start: 0.9729 (mt) cc_final: 0.9428 (mm) REVERT: t 95 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8455 (mmpt) REVERT: w 78 VAL cc_start: 0.9303 (t) cc_final: 0.9089 (t) REVERT: x 5 THR cc_start: 0.7388 (OUTLIER) cc_final: 0.6799 (t) REVERT: y 5 THR cc_start: 0.7493 (OUTLIER) cc_final: 0.6703 (t) REVERT: y 91 ILE cc_start: 0.9722 (mt) cc_final: 0.9436 (mm) REVERT: AA 5 THR cc_start: 0.7454 (OUTLIER) cc_final: 0.6745 (t) REVERT: AA 91 ILE cc_start: 0.9718 (mt) cc_final: 0.9431 (mm) REVERT: AB 58 LEU cc_start: 0.9216 (mt) cc_final: 0.8981 (mp) REVERT: AC 5 THR cc_start: 0.7346 (OUTLIER) cc_final: 0.6900 (t) REVERT: AE 5 THR cc_start: 0.7283 (OUTLIER) cc_final: 0.6611 (t) REVERT: AE 34 PHE cc_start: 0.8872 (t80) cc_final: 0.8589 (t80) REVERT: AE 58 LEU cc_start: 0.9304 (mt) cc_final: 0.9090 (mp) REVERT: AE 91 ILE cc_start: 0.9730 (mt) cc_final: 0.9457 (mm) REVERT: AG 91 ILE cc_start: 0.9756 (mt) cc_final: 0.9472 (mm) REVERT: AJ 5 THR cc_start: 0.7464 (OUTLIER) cc_final: 0.7024 (t) REVERT: AK 5 THR cc_start: 0.7484 (OUTLIER) cc_final: 0.6591 (t) REVERT: AK 62 MET cc_start: 0.9413 (mmm) cc_final: 0.9077 (mmm) REVERT: AL 5 THR cc_start: 0.7344 (OUTLIER) cc_final: 0.6504 (t) REVERT: AL 34 PHE cc_start: 0.9013 (t80) cc_final: 0.8774 (t80) REVERT: AM 91 ILE cc_start: 0.9729 (mt) cc_final: 0.9474 (mm) REVERT: AN 5 THR cc_start: 0.7421 (OUTLIER) cc_final: 0.6757 (t) REVERT: AN 78 VAL cc_start: 0.9334 (t) cc_final: 0.9133 (t) REVERT: AO 5 THR cc_start: 0.7352 (OUTLIER) cc_final: 0.6742 (t) REVERT: AO 91 ILE cc_start: 0.9731 (mt) cc_final: 0.9482 (mm) REVERT: AP 5 THR cc_start: 0.7453 (OUTLIER) cc_final: 0.6413 (t) REVERT: AP 91 ILE cc_start: 0.9733 (mt) cc_final: 0.9419 (mm) REVERT: AR 5 THR cc_start: 0.7424 (OUTLIER) cc_final: 0.7014 (t) REVERT: AR 91 ILE cc_start: 0.9732 (mt) cc_final: 0.9451 (mm) REVERT: AT 5 THR cc_start: 0.7152 (OUTLIER) cc_final: 0.6480 (t) REVERT: AT 34 PHE cc_start: 0.8966 (t80) cc_final: 0.8658 (t80) REVERT: AT 91 ILE cc_start: 0.9734 (mt) cc_final: 0.9398 (mm) REVERT: AU 5 THR cc_start: 0.7414 (OUTLIER) cc_final: 0.6481 (t) REVERT: AV 34 PHE cc_start: 0.8961 (t80) cc_final: 0.8548 (t80) REVERT: AV 78 VAL cc_start: 0.9264 (t) cc_final: 0.9045 (t) REVERT: AV 91 ILE cc_start: 0.9708 (mt) cc_final: 0.9371 (mm) REVERT: AW 34 PHE cc_start: 0.8901 (t80) cc_final: 0.8638 (t80) REVERT: AX 78 VAL cc_start: 0.9265 (t) cc_final: 0.9055 (t) REVERT: AX 91 ILE cc_start: 0.9733 (mt) cc_final: 0.9488 (mm) REVERT: AZ 78 VAL cc_start: 0.9302 (t) cc_final: 0.8993 (t) REVERT: A0 5 THR cc_start: 0.7475 (OUTLIER) cc_final: 0.7009 (t) REVERT: A1 91 ILE cc_start: 0.9709 (mt) cc_final: 0.9468 (mm) REVERT: A2 5 THR cc_start: 0.7520 (OUTLIER) cc_final: 0.6867 (t) REVERT: A2 34 PHE cc_start: 0.8984 (t80) cc_final: 0.8594 (t80) REVERT: A3 91 ILE cc_start: 0.9693 (mt) cc_final: 0.9458 (mm) REVERT: A3 95 LYS cc_start: 0.8802 (mmtt) cc_final: 0.8581 (mmtt) REVERT: A4 91 ILE cc_start: 0.9696 (mt) cc_final: 0.9455 (mm) REVERT: A5 91 ILE cc_start: 0.9720 (mt) cc_final: 0.9509 (mm) REVERT: A6 34 PHE cc_start: 0.8977 (t80) cc_final: 0.8562 (t80) REVERT: A7 91 ILE cc_start: 0.9726 (mt) cc_final: 0.9502 (mm) REVERT: A8 5 THR cc_start: 0.7359 (OUTLIER) cc_final: 0.6610 (t) REVERT: A8 91 ILE cc_start: 0.9744 (mt) cc_final: 0.9511 (mm) REVERT: A8 95 LYS cc_start: 0.8688 (mmtt) cc_final: 0.8449 (mmtt) REVERT: BA 5 THR cc_start: 0.7566 (OUTLIER) cc_final: 0.6968 (t) REVERT: BA 91 ILE cc_start: 0.9676 (mt) cc_final: 0.9400 (mm) REVERT: BB 5 THR cc_start: 0.7167 (OUTLIER) cc_final: 0.6850 (t) REVERT: BC 5 THR cc_start: 0.7424 (OUTLIER) cc_final: 0.6846 (t) REVERT: BC 91 ILE cc_start: 0.9757 (mt) cc_final: 0.9507 (mm) REVERT: BD 5 THR cc_start: 0.7302 (OUTLIER) cc_final: 0.6701 (t) REVERT: BD 78 VAL cc_start: 0.9333 (t) cc_final: 0.9058 (t) REVERT: BD 91 ILE cc_start: 0.9713 (mt) cc_final: 0.9429 (mm) REVERT: BF 58 LEU cc_start: 0.9272 (mt) cc_final: 0.9069 (mp) REVERT: BG 5 THR cc_start: 0.7416 (OUTLIER) cc_final: 0.6716 (t) REVERT: BH 78 VAL cc_start: 0.9296 (t) cc_final: 0.9093 (t) REVERT: BI 78 VAL cc_start: 0.9256 (t) cc_final: 0.9051 (t) REVERT: BI 91 ILE cc_start: 0.9694 (mt) cc_final: 0.9430 (mm) REVERT: BK 5 THR cc_start: 0.7405 (OUTLIER) cc_final: 0.6885 (t) REVERT: BK 91 ILE cc_start: 0.9737 (mt) cc_final: 0.9466 (mm) REVERT: BM 58 LEU cc_start: 0.9273 (mt) cc_final: 0.9063 (mp) REVERT: BM 91 ILE cc_start: 0.9687 (mt) cc_final: 0.9400 (mm) REVERT: BO 5 THR cc_start: 0.7452 (OUTLIER) cc_final: 0.6716 (t) REVERT: BO 34 PHE cc_start: 0.8999 (t80) cc_final: 0.8747 (t80) REVERT: BO 91 ILE cc_start: 0.9709 (mt) cc_final: 0.9415 (mm) REVERT: BP 91 ILE cc_start: 0.9702 (mt) cc_final: 0.9481 (mm) REVERT: BQ 91 ILE cc_start: 0.9707 (mt) cc_final: 0.9399 (mm) REVERT: BS 5 THR cc_start: 0.7352 (OUTLIER) cc_final: 0.6620 (t) REVERT: BS 34 PHE cc_start: 0.8964 (t80) cc_final: 0.8738 (t80) REVERT: BS 91 ILE cc_start: 0.9722 (mt) cc_final: 0.9436 (mm) REVERT: BT 58 LEU cc_start: 0.9227 (mt) cc_final: 0.8982 (mp) REVERT: BT 62 MET cc_start: 0.9463 (mmm) cc_final: 0.9257 (mmm) REVERT: BV 95 LYS cc_start: 0.8772 (mmtt) cc_final: 0.8569 (mmtt) REVERT: BX 91 ILE cc_start: 0.9697 (mt) cc_final: 0.9428 (mm) REVERT: BY 58 LEU cc_start: 0.9314 (mt) cc_final: 0.9011 (mp) REVERT: BY 91 ILE cc_start: 0.9723 (mt) cc_final: 0.9472 (mm) REVERT: B0 5 THR cc_start: 0.7204 (OUTLIER) cc_final: 0.6527 (t) REVERT: B0 91 ILE cc_start: 0.9698 (mt) cc_final: 0.9449 (mm) REVERT: B2 5 THR cc_start: 0.7352 (OUTLIER) cc_final: 0.6678 (t) REVERT: B2 91 ILE cc_start: 0.9713 (mt) cc_final: 0.9505 (mm) REVERT: B3 5 THR cc_start: 0.7221 (OUTLIER) cc_final: 0.5492 (t) REVERT: B3 91 ILE cc_start: 0.9732 (mt) cc_final: 0.9197 (mt) REVERT: B7 34 PHE cc_start: 0.8923 (t80) cc_final: 0.8644 (t80) REVERT: B8 62 MET cc_start: 0.9444 (mmm) cc_final: 0.9129 (mmm) REVERT: B9 5 THR cc_start: 0.7304 (OUTLIER) cc_final: 0.6535 (t) REVERT: CA 5 THR cc_start: 0.7455 (OUTLIER) cc_final: 0.6712 (t) REVERT: CC 91 ILE cc_start: 0.9678 (mt) cc_final: 0.9406 (mm) REVERT: CD 78 VAL cc_start: 0.9292 (t) cc_final: 0.9070 (t) REVERT: CD 91 ILE cc_start: 0.9718 (mt) cc_final: 0.9476 (mm) REVERT: CF 5 THR cc_start: 0.7341 (OUTLIER) cc_final: 0.6542 (t) REVERT: CF 34 PHE cc_start: 0.8932 (t80) cc_final: 0.8696 (t80) REVERT: CF 78 VAL cc_start: 0.9307 (t) cc_final: 0.9061 (t) REVERT: CH 5 THR cc_start: 0.7250 (OUTLIER) cc_final: 0.6676 (t) REVERT: CH 78 VAL cc_start: 0.9277 (t) cc_final: 0.9002 (t) REVERT: CI 73 TYR cc_start: 0.9348 (m-10) cc_final: 0.9082 (m-80) REVERT: CI 78 VAL cc_start: 0.9343 (t) cc_final: 0.9074 (t) REVERT: CJ 91 ILE cc_start: 0.9686 (mt) cc_final: 0.9349 (mm) REVERT: CK 5 THR cc_start: 0.7164 (OUTLIER) cc_final: 0.6761 (t) REVERT: CK 91 ILE cc_start: 0.9707 (mt) cc_final: 0.9430 (mm) REVERT: CM 5 THR cc_start: 0.7287 (OUTLIER) cc_final: 0.6601 (t) REVERT: CM 78 VAL cc_start: 0.9320 (t) cc_final: 0.9102 (t) REVERT: CM 91 ILE cc_start: 0.9718 (mt) cc_final: 0.9461 (mm) REVERT: CO 5 THR cc_start: 0.7418 (OUTLIER) cc_final: 0.6755 (t) REVERT: CO 91 ILE cc_start: 0.9708 (mt) cc_final: 0.9454 (mm) REVERT: CP 5 THR cc_start: 0.7160 (OUTLIER) cc_final: 0.6802 (t) REVERT: CP 58 LEU cc_start: 0.9293 (mt) cc_final: 0.9049 (mp) REVERT: CQ 73 TYR cc_start: 0.9320 (m-10) cc_final: 0.9103 (m-10) REVERT: CQ 83 LEU cc_start: 0.9393 (mt) cc_final: 0.9152 (mp) REVERT: CR 91 ILE cc_start: 0.9746 (mt) cc_final: 0.9493 (mm) REVERT: CT 34 PHE cc_start: 0.9073 (t80) cc_final: 0.8848 (t80) REVERT: CU 5 THR cc_start: 0.7342 (OUTLIER) cc_final: 0.6368 (t) REVERT: CU 78 VAL cc_start: 0.9231 (t) cc_final: 0.9012 (t) REVERT: CU 91 ILE cc_start: 0.9716 (mt) cc_final: 0.9456 (mm) REVERT: CW 34 PHE cc_start: 0.9062 (t80) cc_final: 0.8842 (t80) REVERT: CW 91 ILE cc_start: 0.9704 (mt) cc_final: 0.9437 (mm) REVERT: CX 5 THR cc_start: 0.7224 (OUTLIER) cc_final: 0.6367 (t) REVERT: CY 5 THR cc_start: 0.7132 (OUTLIER) cc_final: 0.6592 (t) REVERT: CY 91 ILE cc_start: 0.9681 (mt) cc_final: 0.9449 (mm) REVERT: CZ 5 THR cc_start: 0.7310 (OUTLIER) cc_final: 0.6660 (t) REVERT: CZ 91 ILE cc_start: 0.9713 (mt) cc_final: 0.9431 (mm) REVERT: C0 91 ILE cc_start: 0.9694 (mt) cc_final: 0.9482 (mm) REVERT: C2 78 VAL cc_start: 0.9346 (t) cc_final: 0.9100 (t) REVERT: C3 5 THR cc_start: 0.7553 (OUTLIER) cc_final: 0.6800 (t) REVERT: C4 5 THR cc_start: 0.7152 (OUTLIER) cc_final: 0.6386 (t) REVERT: C4 78 VAL cc_start: 0.9245 (t) cc_final: 0.9019 (t) REVERT: C6 5 THR cc_start: 0.7240 (OUTLIER) cc_final: 0.6579 (t) REVERT: C7 91 ILE cc_start: 0.9741 (mt) cc_final: 0.9458 (mm) REVERT: C9 5 THR cc_start: 0.7185 (OUTLIER) cc_final: 0.6266 (t) REVERT: C9 91 ILE cc_start: 0.9711 (mt) cc_final: 0.9457 (mm) REVERT: DA 62 MET cc_start: 0.9424 (mmm) cc_final: 0.9127 (mmm) REVERT: DD 5 THR cc_start: 0.7290 (OUTLIER) cc_final: 0.6568 (t) REVERT: DD 91 ILE cc_start: 0.9708 (mt) cc_final: 0.9460 (mm) REVERT: DF 34 PHE cc_start: 0.9091 (t80) cc_final: 0.8877 (t80) REVERT: DG 73 TYR cc_start: 0.9292 (m-10) cc_final: 0.9083 (m-80) REVERT: DH 78 VAL cc_start: 0.9261 (t) cc_final: 0.8937 (t) REVERT: DI 5 THR cc_start: 0.7385 (OUTLIER) cc_final: 0.6811 (t) REVERT: DJ 5 THR cc_start: 0.7175 (OUTLIER) cc_final: 0.6351 (t) REVERT: DJ 78 VAL cc_start: 0.9274 (t) cc_final: 0.8957 (t) REVERT: DK 73 TYR cc_start: 0.9274 (m-10) cc_final: 0.9064 (m-80) REVERT: DL 78 VAL cc_start: 0.9281 (t) cc_final: 0.8942 (t) REVERT: DM 5 THR cc_start: 0.7147 (OUTLIER) cc_final: 0.6322 (t) REVERT: DN 5 THR cc_start: 0.7170 (OUTLIER) cc_final: 0.6686 (t) REVERT: DO 78 VAL cc_start: 0.9290 (t) cc_final: 0.9025 (t) REVERT: DQ 5 THR cc_start: 0.7173 (OUTLIER) cc_final: 0.6409 (t) REVERT: DS 5 THR cc_start: 0.7237 (OUTLIER) cc_final: 0.6442 (t) REVERT: DS 91 ILE cc_start: 0.9702 (mt) cc_final: 0.9461 (mm) REVERT: DT 34 PHE cc_start: 0.9025 (t80) cc_final: 0.8808 (t80) REVERT: DW 34 PHE cc_start: 0.9094 (t80) cc_final: 0.8814 (t80) REVERT: DW 78 VAL cc_start: 0.9244 (t) cc_final: 0.9012 (t) REVERT: DX 5 THR cc_start: 0.7216 (OUTLIER) cc_final: 0.6577 (t) REVERT: DY 5 THR cc_start: 0.7145 (OUTLIER) cc_final: 0.6684 (t) REVERT: DY 78 VAL cc_start: 0.9242 (t) cc_final: 0.9011 (t) REVERT: DY 91 ILE cc_start: 0.9684 (mt) cc_final: 0.9366 (mm) REVERT: D0 44 ASN cc_start: 0.9089 (m110) cc_final: 0.8876 (p0) REVERT: D1 5 THR cc_start: 0.7595 (OUTLIER) cc_final: 0.6883 (t) REVERT: D2 62 MET cc_start: 0.9199 (mmm) cc_final: 0.8971 (mmm) REVERT: D2 91 ILE cc_start: 0.9679 (mt) cc_final: 0.9477 (mm) REVERT: D3 62 MET cc_start: 0.9174 (mmm) cc_final: 0.8962 (mmm) outliers start: 200 outliers final: 56 residues processed: 4193 average time/residue: 1.0313 time to fit residues: 7896.9025 Evaluate side-chains 2853 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 2724 time to evaluate : 9.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 7.9990 chunk 1364 optimal weight: 10.0000 chunk 757 optimal weight: 3.9990 chunk 466 optimal weight: 9.9990 chunk 920 optimal weight: 4.9990 chunk 728 optimal weight: 5.9990 chunk 1410 optimal weight: 0.9990 chunk 545 optimal weight: 6.9990 chunk 857 optimal weight: 6.9990 chunk 1050 optimal weight: 2.9990 chunk 1634 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: F 56 HIS K 44 ASN L 56 HIS M 56 HIS N 56 HIS O 56 HIS Q 56 HIS S 56 HIS Y 56 HIS Z 56 HIS 0 56 HIS 2 56 HIS 3 56 HIS 5 56 HIS 7 56 HIS b 56 HIS e 56 HIS f 56 HIS g 56 HIS r 56 HIS u 56 HIS x 56 HIS AE 56 HIS AF 56 HIS AG 56 HIS AH 56 HIS AL 56 HIS AN 56 HIS AR 56 HIS AS 56 HIS AT 56 HIS AU 56 HIS AV 56 HIS AX 56 HIS AY 44 ASN A2 56 HIS A6 56 HIS A8 56 HIS A9 56 HIS BA 56 HIS BC 56 HIS BD 56 HIS BF 56 HIS BG 44 ASN BG 56 HIS BJ 56 HIS BM 56 HIS BO 56 HIS BP 56 HIS BQ 56 HIS BS 56 HIS BT 56 HIS BW 56 HIS BX 56 HIS BY 56 HIS BZ 56 HIS B1 56 HIS B2 56 HIS B3 56 HIS B6 56 HIS CD 56 HIS CH 56 HIS CL 56 HIS CM 56 HIS CO 56 HIS CP 56 HIS CQ 56 HIS CS 56 HIS CT 56 HIS CU 56 HIS CZ 44 ASN C3 56 HIS C5 56 HIS C6 56 HIS C7 56 HIS C9 56 HIS DG 56 HIS DH 56 HIS DJ 56 HIS DK 56 HIS DM 56 HIS DN 56 HIS DO 56 HIS DS 56 HIS DW 56 HIS DX 44 ASN DX 56 HIS DZ 56 HIS D0 56 HIS D1 56 HIS D2 56 HIS D3 56 HIS Total number of N/Q/H flips: 92 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8688 moved from start: 0.1798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 140200 Z= 0.270 Angle : 0.659 9.055 191800 Z= 0.347 Chirality : 0.044 0.148 25200 Planarity : 0.006 0.046 23000 Dihedral : 4.053 13.117 19000 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.33 % Favored : 94.66 % Rotamer: Outliers : 0.04 % Allowed : 6.77 % Favored : 93.19 % 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: 2.85 (0.06), residues: 18400 helix: 2.93 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.51 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISD0 56 PHE 0.022 0.002 PHEDV 68 TYR 0.007 0.001 TYRA0 73 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3602 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 3596 time to evaluate : 13.318 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 73 TYR cc_start: 0.9054 (m-10) cc_final: 0.7664 (t80) REVERT: E 95 LYS cc_start: 0.8828 (mmtt) cc_final: 0.8535 (tmtt) REVERT: F 58 LEU cc_start: 0.9285 (mp) cc_final: 0.9032 (mp) REVERT: F 62 MET cc_start: 0.9392 (mmp) cc_final: 0.9143 (mmm) REVERT: F 73 TYR cc_start: 0.8972 (m-10) cc_final: 0.7979 (t80) REVERT: G 58 LEU cc_start: 0.9245 (mp) cc_final: 0.9001 (mp) REVERT: G 73 TYR cc_start: 0.8965 (m-10) cc_final: 0.8003 (t80) REVERT: H 91 ILE cc_start: 0.9545 (mt) cc_final: 0.9256 (mm) REVERT: J 91 ILE cc_start: 0.9659 (mt) cc_final: 0.9358 (mm) REVERT: L 58 LEU cc_start: 0.9274 (mp) cc_final: 0.8905 (mp) REVERT: S 91 ILE cc_start: 0.9657 (mt) cc_final: 0.9043 (mm) REVERT: S 95 LYS cc_start: 0.8895 (mmtt) cc_final: 0.8503 (mmtt) REVERT: T 5 THR cc_start: 0.7514 (t) cc_final: 0.7067 (t) REVERT: T 91 ILE cc_start: 0.9680 (mt) cc_final: 0.9421 (mm) REVERT: U 91 ILE cc_start: 0.9684 (mt) cc_final: 0.9330 (mm) REVERT: V 5 THR cc_start: 0.7531 (t) cc_final: 0.7192 (t) REVERT: V 91 ILE cc_start: 0.9677 (mt) cc_final: 0.9382 (mm) REVERT: W 91 ILE cc_start: 0.9670 (mt) cc_final: 0.9347 (mm) REVERT: X 5 THR cc_start: 0.7601 (t) cc_final: 0.6951 (t) REVERT: Y 91 ILE cc_start: 0.9680 (mt) cc_final: 0.9332 (mm) REVERT: 0 5 THR cc_start: 0.7713 (t) cc_final: 0.7252 (t) REVERT: 0 91 ILE cc_start: 0.9689 (mt) cc_final: 0.9394 (mm) REVERT: 2 91 ILE cc_start: 0.9672 (mt) cc_final: 0.9334 (mm) REVERT: 3 91 ILE cc_start: 0.9566 (mt) cc_final: 0.9300 (mm) REVERT: 3 95 LYS cc_start: 0.8809 (mmtt) cc_final: 0.8558 (mmmt) REVERT: 4 91 ILE cc_start: 0.9687 (mt) cc_final: 0.9484 (mm) REVERT: 6 62 MET cc_start: 0.9487 (mmp) cc_final: 0.9244 (mmm) REVERT: 6 91 ILE cc_start: 0.9709 (mt) cc_final: 0.9048 (mm) REVERT: 6 95 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8477 (mmtt) REVERT: 7 95 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8640 (mmtt) REVERT: 8 5 THR cc_start: 0.7655 (t) cc_final: 0.7426 (m) REVERT: 8 62 MET cc_start: 0.9323 (mmm) cc_final: 0.8974 (mmm) REVERT: 9 95 LYS cc_start: 0.8758 (mmtt) cc_final: 0.8533 (mmmt) REVERT: b 58 LEU cc_start: 0.9305 (mt) cc_final: 0.8961 (mp) REVERT: b 62 MET cc_start: 0.9390 (mmp) cc_final: 0.9077 (mmm) REVERT: c 5 THR cc_start: 0.7385 (t) cc_final: 0.7029 (t) REVERT: d 91 ILE cc_start: 0.9677 (mt) cc_final: 0.9447 (mm) REVERT: f 5 THR cc_start: 0.7566 (t) cc_final: 0.7091 (t) REVERT: f 78 VAL cc_start: 0.9205 (t) cc_final: 0.8960 (t) REVERT: g 95 LYS cc_start: 0.8783 (mmtt) cc_final: 0.8536 (mmmt) REVERT: h 95 LYS cc_start: 0.8663 (mmtt) cc_final: 0.8324 (mmmt) REVERT: i 5 THR cc_start: 0.7647 (t) cc_final: 0.7295 (t) REVERT: k 95 LYS cc_start: 0.8814 (mmtt) cc_final: 0.8537 (mmmt) REVERT: l 34 PHE cc_start: 0.8928 (t80) cc_final: 0.8552 (t80) REVERT: m 93 MET cc_start: 0.8808 (tpp) cc_final: 0.8507 (mpp) REVERT: n 5 THR cc_start: 0.7671 (t) cc_final: 0.7145 (t) REVERT: n 95 LYS cc_start: 0.8782 (mmtt) cc_final: 0.8565 (mmmt) REVERT: r 78 VAL cc_start: 0.9244 (t) cc_final: 0.8909 (t) REVERT: s 34 PHE cc_start: 0.8885 (t80) cc_final: 0.8650 (t80) REVERT: v 5 THR cc_start: 0.7283 (t) cc_final: 0.6640 (t) REVERT: v 95 LYS cc_start: 0.8826 (mmtt) cc_final: 0.8484 (mmmt) REVERT: w 5 THR cc_start: 0.7517 (t) cc_final: 0.7100 (m) REVERT: y 91 ILE cc_start: 0.9626 (mt) cc_final: 0.9388 (mt) REVERT: AC 69 PHE cc_start: 0.9123 (m-80) cc_final: 0.8755 (m-80) REVERT: AE 34 PHE cc_start: 0.8841 (t80) cc_final: 0.8565 (t80) REVERT: AE 91 ILE cc_start: 0.9700 (mt) cc_final: 0.9398 (mm) REVERT: AF 62 MET cc_start: 0.9317 (mmp) cc_final: 0.9093 (mmt) REVERT: AG 91 ILE cc_start: 0.9727 (mt) cc_final: 0.9238 (mm) REVERT: AG 95 LYS cc_start: 0.8728 (mmtt) cc_final: 0.8273 (mmmt) REVERT: AH 5 THR cc_start: 0.7706 (t) cc_final: 0.7104 (t) REVERT: AL 34 PHE cc_start: 0.8919 (t80) cc_final: 0.8610 (t80) REVERT: AM 62 MET cc_start: 0.9444 (mmp) cc_final: 0.9217 (mmm) REVERT: AM 95 LYS cc_start: 0.8798 (mmtt) cc_final: 0.8589 (mmmt) REVERT: AP 91 ILE cc_start: 0.9682 (mt) cc_final: 0.9333 (mm) REVERT: AT 91 ILE cc_start: 0.9697 (mt) cc_final: 0.9353 (mm) REVERT: AV 34 PHE cc_start: 0.8952 (t80) cc_final: 0.8655 (t80) REVERT: AV 91 ILE cc_start: 0.9691 (mt) cc_final: 0.9327 (mm) REVERT: AY 58 LEU cc_start: 0.9205 (mp) cc_final: 0.8964 (mp) REVERT: AY 62 MET cc_start: 0.9389 (mmm) cc_final: 0.9155 (mmm) REVERT: AZ 5 THR cc_start: 0.7515 (t) cc_final: 0.6960 (t) REVERT: AZ 78 VAL cc_start: 0.9302 (t) cc_final: 0.9017 (t) REVERT: A0 5 THR cc_start: 0.7216 (t) cc_final: 0.6794 (t) REVERT: A0 91 ILE cc_start: 0.9524 (OUTLIER) cc_final: 0.9285 (mp) REVERT: A1 5 THR cc_start: 0.7319 (t) cc_final: 0.6819 (t) REVERT: A3 5 THR cc_start: 0.7502 (t) cc_final: 0.6769 (t) REVERT: A3 91 ILE cc_start: 0.9697 (mt) cc_final: 0.9382 (mm) REVERT: A4 5 THR cc_start: 0.7744 (t) cc_final: 0.7180 (t) REVERT: A4 91 ILE cc_start: 0.9658 (mt) cc_final: 0.9315 (mm) REVERT: A5 5 THR cc_start: 0.7416 (t) cc_final: 0.7074 (t) REVERT: A6 5 THR cc_start: 0.7451 (t) cc_final: 0.7023 (t) REVERT: A9 5 THR cc_start: 0.7346 (t) cc_final: 0.6944 (t) REVERT: A9 95 LYS cc_start: 0.8787 (mmtt) cc_final: 0.8555 (mmmt) REVERT: BA 91 ILE cc_start: 0.9661 (mt) cc_final: 0.9370 (mm) REVERT: BD 91 ILE cc_start: 0.9693 (mt) cc_final: 0.9391 (mm) REVERT: BF 5 THR cc_start: 0.7405 (t) cc_final: 0.6849 (t) REVERT: BL 5 THR cc_start: 0.7637 (t) cc_final: 0.7214 (t) REVERT: BM 58 LEU cc_start: 0.9260 (mt) cc_final: 0.8995 (mp) REVERT: BM 62 MET cc_start: 0.9410 (mmp) cc_final: 0.9061 (mmm) REVERT: BO 91 ILE cc_start: 0.9637 (mt) cc_final: 0.9339 (mm) REVERT: BP 91 ILE cc_start: 0.9678 (mt) cc_final: 0.9397 (mm) REVERT: BP 95 LYS cc_start: 0.8825 (mmtt) cc_final: 0.8492 (mmmt) REVERT: BQ 91 ILE cc_start: 0.9666 (mt) cc_final: 0.9342 (mm) REVERT: BS 94 GLU cc_start: 0.8549 (pp20) cc_final: 0.8241 (pp20) REVERT: BT 5 THR cc_start: 0.7529 (t) cc_final: 0.7209 (m) REVERT: BV 94 GLU cc_start: 0.8410 (pp20) cc_final: 0.7617 (pp20) REVERT: BX 5 THR cc_start: 0.7500 (t) cc_final: 0.7000 (t) REVERT: BY 5 THR cc_start: 0.7487 (t) cc_final: 0.6810 (t) REVERT: BY 91 ILE cc_start: 0.9692 (mt) cc_final: 0.9393 (mm) REVERT: BY 95 LYS cc_start: 0.8764 (mmtt) cc_final: 0.8546 (mmtt) REVERT: B0 91 ILE cc_start: 0.9669 (mt) cc_final: 0.9369 (mm) REVERT: B2 91 ILE cc_start: 0.9662 (mt) cc_final: 0.9371 (mm) REVERT: B2 95 LYS cc_start: 0.8859 (mmtt) cc_final: 0.8586 (mmmt) REVERT: B5 5 THR cc_start: 0.7526 (t) cc_final: 0.6811 (t) REVERT: B5 91 ILE cc_start: 0.9642 (mt) cc_final: 0.9273 (mm) REVERT: B6 5 THR cc_start: 0.7399 (t) cc_final: 0.6342 (t) REVERT: B6 95 LYS cc_start: 0.8724 (mmtt) cc_final: 0.8177 (mmmt) REVERT: B7 34 PHE cc_start: 0.8880 (t80) cc_final: 0.8662 (t80) REVERT: B9 95 LYS cc_start: 0.8554 (mmtt) cc_final: 0.8347 (mmmt) REVERT: CB 5 THR cc_start: 0.7436 (t) cc_final: 0.6902 (t) REVERT: CB 58 LEU cc_start: 0.9277 (mp) cc_final: 0.9076 (mp) REVERT: CB 62 MET cc_start: 0.9402 (mmm) cc_final: 0.9182 (mmm) REVERT: CB 91 ILE cc_start: 0.9694 (mt) cc_final: 0.9354 (mm) REVERT: CC 5 THR cc_start: 0.7572 (t) cc_final: 0.6890 (t) REVERT: CD 5 THR cc_start: 0.7650 (t) cc_final: 0.6838 (t) REVERT: CF 78 VAL cc_start: 0.9284 (t) cc_final: 0.9062 (t) REVERT: CG 93 MET cc_start: 0.8880 (tpp) cc_final: 0.8244 (mpp) REVERT: CI 5 THR cc_start: 0.7300 (t) cc_final: 0.6665 (t) REVERT: CI 91 ILE cc_start: 0.9534 (mt) cc_final: 0.9289 (mm) REVERT: CL 91 ILE cc_start: 0.9664 (mt) cc_final: 0.9443 (mm) REVERT: CN 5 THR cc_start: 0.7455 (t) cc_final: 0.6665 (t) REVERT: CO 62 MET cc_start: 0.9386 (mmp) cc_final: 0.9178 (mmm) REVERT: CO 91 ILE cc_start: 0.9685 (mt) cc_final: 0.9370 (mm) REVERT: CO 95 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8302 (mmmt) REVERT: CP 58 LEU cc_start: 0.9269 (mt) cc_final: 0.9052 (mp) REVERT: CQ 5 THR cc_start: 0.7672 (t) cc_final: 0.7137 (t) REVERT: CR 5 THR cc_start: 0.7570 (t) cc_final: 0.7120 (t) REVERT: CS 5 THR cc_start: 0.7567 (t) cc_final: 0.6881 (t) REVERT: CT 34 PHE cc_start: 0.9062 (t80) cc_final: 0.8846 (t80) REVERT: CU 78 VAL cc_start: 0.9204 (t) cc_final: 0.8984 (t) REVERT: CU 91 ILE cc_start: 0.9705 (mt) cc_final: 0.9429 (mm) REVERT: CW 91 ILE cc_start: 0.9642 (mt) cc_final: 0.9365 (mm) REVERT: C0 5 THR cc_start: 0.7372 (t) cc_final: 0.6862 (t) REVERT: C0 91 ILE cc_start: 0.9657 (mt) cc_final: 0.9404 (mm) REVERT: C0 95 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8451 (mmmt) REVERT: C2 78 VAL cc_start: 0.9349 (t) cc_final: 0.9092 (t) REVERT: C2 94 GLU cc_start: 0.8268 (pm20) cc_final: 0.6597 (pm20) REVERT: C4 78 VAL cc_start: 0.9199 (t) cc_final: 0.8932 (t) REVERT: C7 91 ILE cc_start: 0.9671 (mt) cc_final: 0.9315 (mm) REVERT: DD 91 ILE cc_start: 0.9617 (mt) cc_final: 0.9335 (mm) REVERT: DF 34 PHE cc_start: 0.8997 (t80) cc_final: 0.8765 (t80) REVERT: DG 8 PHE cc_start: 0.8174 (t80) cc_final: 0.7882 (t80) REVERT: DH 78 VAL cc_start: 0.9287 (t) cc_final: 0.8889 (t) REVERT: DJ 78 VAL cc_start: 0.9244 (t) cc_final: 0.9009 (t) REVERT: DL 78 VAL cc_start: 0.9259 (t) cc_final: 0.8905 (t) REVERT: DL 95 LYS cc_start: 0.8732 (mmtt) cc_final: 0.8330 (mmmt) REVERT: DM 5 THR cc_start: 0.7608 (t) cc_final: 0.6856 (t) REVERT: DO 5 THR cc_start: 0.7755 (t) cc_final: 0.7432 (m) REVERT: DR 91 ILE cc_start: 0.9542 (mt) cc_final: 0.9284 (mm) REVERT: DU 91 ILE cc_start: 0.9695 (mt) cc_final: 0.9374 (mm) REVERT: DX 93 MET cc_start: 0.9062 (tpp) cc_final: 0.8690 (mpp) REVERT: DY 91 ILE cc_start: 0.9658 (mt) cc_final: 0.9400 (mm) REVERT: D1 95 LYS cc_start: 0.8725 (mmtt) cc_final: 0.8397 (mmmt) REVERT: D2 62 MET cc_start: 0.9031 (mmm) cc_final: 0.8678 (mmm) REVERT: D2 83 LEU cc_start: 0.9487 (mm) cc_final: 0.9286 (mm) REVERT: D3 58 LEU cc_start: 0.9299 (mp) cc_final: 0.9001 (mp) REVERT: D3 62 MET cc_start: 0.9173 (mmm) cc_final: 0.8832 (mmm) outliers start: 6 outliers final: 0 residues processed: 3602 average time/residue: 1.0420 time to fit residues: 6817.4330 Evaluate side-chains 2503 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2502 time to evaluate : 10.974 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 6.9990 chunk 507 optimal weight: 7.9990 chunk 1360 optimal weight: 6.9990 chunk 1113 optimal weight: 0.8980 chunk 450 optimal weight: 0.0770 chunk 1637 optimal weight: 2.9990 chunk 1769 optimal weight: 10.0000 chunk 1458 optimal weight: 5.9990 chunk 1623 optimal weight: 5.9990 chunk 558 optimal weight: 0.0000 chunk 1313 optimal weight: 2.9990 overall best weight: 1.3946 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS C 56 HIS D 56 HIS E 56 HIS F 60 ASN H 56 HIS I 56 HIS K 56 HIS L 60 ASN N 60 ASN O 60 ASN Q 60 ASN S 60 ASN T 56 HIS V 56 HIS 1 56 HIS 2 60 ASN 3 60 ASN 5 60 ASN 6 56 HIS 7 60 ASN b 60 ASN c 56 HIS d 56 HIS e 60 ASN g 60 ASN h 56 HIS i 56 HIS k 56 HIS o 44 ASN o 56 HIS q 56 HIS r 60 ASN s 56 HIS t 56 HIS u 60 ASN v 56 HIS w 56 HIS AB 56 HIS AF 60 ASN AG 60 ASN AH 44 ASN AH 60 ASN AI 56 HIS AJ 56 HIS AL 60 ASN AO 56 HIS AR 60 ASN AS 60 ASN AT 60 ASN AV 60 ASN AW 56 HIS AX 60 ASN AY 56 HIS AZ 56 HIS A0 56 HIS A1 56 HIS A2 60 ASN A5 56 HIS A7 56 HIS A8 60 ASN A9 60 ASN BA 60 ASN BB 56 HIS BC 60 ASN BD 60 ASN BE 56 HIS BF 60 ASN BG 60 ASN BJ 60 ASN BK 56 HIS BL 56 HIS BM 60 ASN BN 56 HIS BO 60 ASN BP 60 ASN BQ 60 ASN BS 60 ASN BT 60 ASN BW 60 ASN BX 60 ASN BZ 60 ASN B0 56 HIS B2 60 ASN B6 60 ASN CA 56 HIS CB 56 HIS CC 56 HIS CD 60 ASN CE 56 HIS CF 56 HIS CG 56 HIS CH 60 ASN CL 60 ASN CM 60 ASN CO 60 ASN CP 60 ASN CR 56 HIS CS 60 ASN CU 60 ASN CV 56 HIS CW 56 HIS CZ 56 HIS C0 56 HIS C2 56 HIS C4 56 HIS C7 60 ASN C8 56 HIS DG 60 ASN DH 60 ASN DI 56 HIS DJ 60 ASN DL 56 HIS DM 60 ASN DN 60 ASN DO 60 ASN DP 56 HIS DR 56 HIS DS 60 ASN DT 56 HIS DV 56 HIS DX 60 ASN DY 56 HIS DZ 60 ASN D0 60 ASN D1 60 ASN D2 60 ASN D3 60 ASN Total number of N/Q/H flips: 128 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8648 moved from start: 0.2223 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 140200 Z= 0.209 Angle : 0.640 7.502 191800 Z= 0.329 Chirality : 0.043 0.213 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.980 13.781 19000 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.74 % Favored : 95.26 % Rotamer: Outliers : 0.02 % Allowed : 10.33 % Favored : 89.65 % 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: 2.89 (0.06), residues: 18400 helix: 2.93 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.33 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISD0 56 PHE 0.031 0.002 PHEBH 68 TYR 0.006 0.000 TYR n 73 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3848 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3845 time to evaluate : 11.062 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 73 TYR cc_start: 0.9079 (m-10) cc_final: 0.7714 (t80) REVERT: E 91 ILE cc_start: 0.9551 (mt) cc_final: 0.9212 (mm) REVERT: E 95 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8449 (tmtt) REVERT: F 62 MET cc_start: 0.9274 (mmp) cc_final: 0.9026 (mmm) REVERT: F 73 TYR cc_start: 0.9040 (m-10) cc_final: 0.8042 (t80) REVERT: F 91 ILE cc_start: 0.9361 (mt) cc_final: 0.9150 (mm) REVERT: G 73 TYR cc_start: 0.8977 (m-10) cc_final: 0.8031 (t80) REVERT: G 91 ILE cc_start: 0.9518 (mt) cc_final: 0.9238 (mm) REVERT: K 5 THR cc_start: 0.7693 (m) cc_final: 0.7194 (p) REVERT: L 95 LYS cc_start: 0.8538 (mmpt) cc_final: 0.8289 (mmmt) REVERT: O 62 MET cc_start: 0.9368 (mmp) cc_final: 0.9097 (mmm) REVERT: Q 95 LYS cc_start: 0.8822 (mmmt) cc_final: 0.8510 (mmmt) REVERT: R 5 THR cc_start: 0.7888 (m) cc_final: 0.7443 (p) REVERT: R 31 LEU cc_start: 0.9435 (mm) cc_final: 0.8928 (mm) REVERT: R 94 GLU cc_start: 0.8741 (pp20) cc_final: 0.7780 (pm20) REVERT: S 5 THR cc_start: 0.7650 (t) cc_final: 0.7328 (p) REVERT: T 5 THR cc_start: 0.7546 (t) cc_final: 0.6429 (t) REVERT: T 95 LYS cc_start: 0.8745 (mmtt) cc_final: 0.8184 (mmmt) REVERT: U 91 ILE cc_start: 0.9544 (mt) cc_final: 0.9255 (mm) REVERT: V 5 THR cc_start: 0.7417 (t) cc_final: 0.6909 (t) REVERT: V 62 MET cc_start: 0.9426 (mmp) cc_final: 0.9128 (mmm) REVERT: W 5 THR cc_start: 0.7593 (t) cc_final: 0.6831 (t) REVERT: W 91 ILE cc_start: 0.9649 (mt) cc_final: 0.9302 (mm) REVERT: X 5 THR cc_start: 0.7389 (t) cc_final: 0.6538 (t) REVERT: Z 95 LYS cc_start: 0.8661 (mmmt) cc_final: 0.8311 (mmmt) REVERT: 0 5 THR cc_start: 0.7533 (t) cc_final: 0.6978 (t) REVERT: 1 78 VAL cc_start: 0.9256 (t) cc_final: 0.8996 (t) REVERT: 1 91 ILE cc_start: 0.9569 (mt) cc_final: 0.9334 (mm) REVERT: 2 91 ILE cc_start: 0.9550 (mt) cc_final: 0.9235 (mm) REVERT: 3 62 MET cc_start: 0.9354 (mmp) cc_final: 0.9102 (mmp) REVERT: 4 34 PHE cc_start: 0.8947 (t80) cc_final: 0.8584 (t80) REVERT: 6 58 LEU cc_start: 0.9204 (mp) cc_final: 0.8830 (mp) REVERT: 6 62 MET cc_start: 0.9440 (mmp) cc_final: 0.9140 (mmm) REVERT: 6 91 ILE cc_start: 0.9583 (mt) cc_final: 0.8990 (mm) REVERT: 6 95 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8444 (mmtt) REVERT: 7 5 THR cc_start: 0.7444 (t) cc_final: 0.6833 (m) REVERT: 7 91 ILE cc_start: 0.9521 (mt) cc_final: 0.9238 (mm) REVERT: 8 5 THR cc_start: 0.7721 (t) cc_final: 0.7385 (m) REVERT: a 95 LYS cc_start: 0.8654 (mmmt) cc_final: 0.8131 (mmmt) REVERT: b 91 ILE cc_start: 0.9553 (mt) cc_final: 0.9274 (mm) REVERT: c 5 THR cc_start: 0.7419 (t) cc_final: 0.7067 (t) REVERT: d 83 LEU cc_start: 0.9290 (mm) cc_final: 0.9087 (mm) REVERT: f 5 THR cc_start: 0.7566 (t) cc_final: 0.6982 (t) REVERT: f 78 VAL cc_start: 0.9276 (t) cc_final: 0.8923 (t) REVERT: g 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9350 (mm) REVERT: h 5 THR cc_start: 0.7483 (t) cc_final: 0.5988 (m) REVERT: h 95 LYS cc_start: 0.8452 (mmtt) cc_final: 0.8134 (mmmt) REVERT: i 5 THR cc_start: 0.7643 (t) cc_final: 0.7216 (t) REVERT: j 91 ILE cc_start: 0.9531 (mt) cc_final: 0.9160 (mm) REVERT: l 34 PHE cc_start: 0.8886 (t80) cc_final: 0.8569 (t80) REVERT: l 91 ILE cc_start: 0.9511 (mt) cc_final: 0.9141 (mm) REVERT: n 5 THR cc_start: 0.7411 (t) cc_final: 0.6732 (t) REVERT: n 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9313 (mm) REVERT: o 91 ILE cc_start: 0.9588 (mt) cc_final: 0.9333 (mm) REVERT: p 91 ILE cc_start: 0.9591 (mt) cc_final: 0.9157 (mm) REVERT: r 78 VAL cc_start: 0.9223 (t) cc_final: 0.8876 (t) REVERT: s 34 PHE cc_start: 0.8968 (t80) cc_final: 0.8690 (t80) REVERT: v 5 THR cc_start: 0.7427 (t) cc_final: 0.6733 (t) REVERT: w 5 THR cc_start: 0.7393 (t) cc_final: 0.7078 (m) REVERT: y 91 ILE cc_start: 0.9504 (mt) cc_final: 0.9181 (mm) REVERT: AC 5 THR cc_start: 0.7638 (t) cc_final: 0.6947 (t) REVERT: AC 91 ILE cc_start: 0.9563 (mt) cc_final: 0.9330 (mm) REVERT: AE 34 PHE cc_start: 0.8871 (t80) cc_final: 0.8661 (t80) REVERT: AE 91 ILE cc_start: 0.9521 (mt) cc_final: 0.9156 (mm) REVERT: AF 5 THR cc_start: 0.7449 (t) cc_final: 0.6818 (t) REVERT: AG 91 ILE cc_start: 0.9593 (mt) cc_final: 0.9224 (mm) REVERT: AG 95 LYS cc_start: 0.8745 (mmtt) cc_final: 0.8444 (mmtt) REVERT: AH 5 THR cc_start: 0.7449 (t) cc_final: 0.6754 (t) REVERT: AJ 91 ILE cc_start: 0.9549 (mt) cc_final: 0.9243 (mm) REVERT: AK 62 MET cc_start: 0.9382 (mmm) cc_final: 0.8969 (mmm) REVERT: AL 91 ILE cc_start: 0.9629 (mt) cc_final: 0.9346 (mm) REVERT: AM 91 ILE cc_start: 0.9564 (mt) cc_final: 0.9345 (mm) REVERT: AN 91 ILE cc_start: 0.9548 (mt) cc_final: 0.9230 (mm) REVERT: AO 91 ILE cc_start: 0.9524 (mt) cc_final: 0.9206 (mm) REVERT: AQ 95 LYS cc_start: 0.8795 (mmtt) cc_final: 0.8588 (mmtt) REVERT: AT 91 ILE cc_start: 0.9638 (mt) cc_final: 0.9275 (mm) REVERT: AV 34 PHE cc_start: 0.8935 (t80) cc_final: 0.8724 (t80) REVERT: AV 91 ILE cc_start: 0.9681 (mt) cc_final: 0.9304 (mm) REVERT: AZ 5 THR cc_start: 0.7450 (t) cc_final: 0.6794 (t) REVERT: AZ 91 ILE cc_start: 0.9546 (mt) cc_final: 0.9287 (mm) REVERT: A0 5 THR cc_start: 0.7225 (t) cc_final: 0.6795 (t) REVERT: A0 8 PHE cc_start: 0.7856 (t80) cc_final: 0.7621 (t80) REVERT: A0 91 ILE cc_start: 0.9494 (OUTLIER) cc_final: 0.9227 (mp) REVERT: A3 5 THR cc_start: 0.7599 (t) cc_final: 0.6873 (t) REVERT: A3 91 ILE cc_start: 0.9539 (mt) cc_final: 0.9217 (mm) REVERT: A4 91 ILE cc_start: 0.9566 (mt) cc_final: 0.9273 (mm) REVERT: A5 95 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8365 (mmmt) REVERT: A8 5 THR cc_start: 0.7441 (t) cc_final: 0.7018 (m) REVERT: A8 91 ILE cc_start: 0.9585 (mt) cc_final: 0.9361 (mm) REVERT: A8 95 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8227 (mmmt) REVERT: A9 5 THR cc_start: 0.7352 (t) cc_final: 0.6672 (t) REVERT: A9 91 ILE cc_start: 0.9524 (mt) cc_final: 0.9296 (mm) REVERT: BA 91 ILE cc_start: 0.9538 (mt) cc_final: 0.9274 (mm) REVERT: BB 26 LEU cc_start: 0.9447 (mt) cc_final: 0.9245 (mp) REVERT: BE 5 THR cc_start: 0.7439 (t) cc_final: 0.7109 (m) REVERT: BF 78 VAL cc_start: 0.9245 (t) cc_final: 0.9036 (t) REVERT: BG 83 LEU cc_start: 0.9323 (mm) cc_final: 0.9104 (mm) REVERT: BJ 5 THR cc_start: 0.7382 (t) cc_final: 0.7019 (m) REVERT: BK 91 ILE cc_start: 0.9528 (mt) cc_final: 0.9227 (mm) REVERT: BM 62 MET cc_start: 0.9300 (mmp) cc_final: 0.9002 (mmm) REVERT: BM 91 ILE cc_start: 0.9535 (mt) cc_final: 0.9256 (mm) REVERT: BN 5 THR cc_start: 0.7857 (m) cc_final: 0.7381 (p) REVERT: BN 94 GLU cc_start: 0.8248 (pm20) cc_final: 0.7634 (pm20) REVERT: BO 58 LEU cc_start: 0.9285 (mp) cc_final: 0.8990 (mp) REVERT: BO 62 MET cc_start: 0.9395 (mmp) cc_final: 0.9085 (mmm) REVERT: BP 91 ILE cc_start: 0.9521 (mt) cc_final: 0.9294 (mm) REVERT: BP 95 LYS cc_start: 0.8779 (mmtt) cc_final: 0.8432 (mmtt) REVERT: BQ 5 THR cc_start: 0.7470 (t) cc_final: 0.6654 (t) REVERT: BT 5 THR cc_start: 0.7487 (t) cc_final: 0.7183 (m) REVERT: BU 5 THR cc_start: 0.7496 (t) cc_final: 0.7288 (p) REVERT: BX 5 THR cc_start: 0.7386 (t) cc_final: 0.6752 (t) REVERT: BX 91 ILE cc_start: 0.9614 (mt) cc_final: 0.9299 (mm) REVERT: BY 5 THR cc_start: 0.7256 (t) cc_final: 0.6127 (t) REVERT: BY 91 ILE cc_start: 0.9670 (mt) cc_final: 0.9324 (mm) REVERT: BZ 69 PHE cc_start: 0.8608 (m-80) cc_final: 0.8371 (m-80) REVERT: B1 91 ILE cc_start: 0.9547 (mt) cc_final: 0.9276 (mm) REVERT: B1 93 MET cc_start: 0.8704 (tpp) cc_final: 0.8264 (tpp) REVERT: B2 91 ILE cc_start: 0.9489 (mt) cc_final: 0.9119 (mm) REVERT: B2 94 GLU cc_start: 0.8523 (pp20) cc_final: 0.8207 (pm20) REVERT: B3 5 THR cc_start: 0.7888 (p) cc_final: 0.7037 (p) REVERT: B3 62 MET cc_start: 0.9391 (mmp) cc_final: 0.9143 (mmp) REVERT: B3 83 LEU cc_start: 0.9294 (mm) cc_final: 0.8997 (mm) REVERT: B3 95 LYS cc_start: 0.8557 (mmmt) cc_final: 0.8240 (mmmt) REVERT: B5 5 THR cc_start: 0.7422 (t) cc_final: 0.6685 (t) REVERT: B5 91 ILE cc_start: 0.9630 (mt) cc_final: 0.9266 (mm) REVERT: B6 5 THR cc_start: 0.7251 (t) cc_final: 0.6599 (t) REVERT: B6 58 LEU cc_start: 0.9257 (mp) cc_final: 0.8996 (mp) REVERT: B6 91 ILE cc_start: 0.9518 (mt) cc_final: 0.9227 (mm) REVERT: B7 34 PHE cc_start: 0.8873 (t80) cc_final: 0.8664 (t80) REVERT: B7 91 ILE cc_start: 0.9514 (mt) cc_final: 0.9306 (mm) REVERT: B8 62 MET cc_start: 0.9419 (mmm) cc_final: 0.9030 (mmm) REVERT: B9 91 ILE cc_start: 0.9516 (mt) cc_final: 0.9296 (mm) REVERT: CC 5 THR cc_start: 0.7523 (t) cc_final: 0.6912 (t) REVERT: CD 5 THR cc_start: 0.7265 (t) cc_final: 0.6397 (t) REVERT: CF 78 VAL cc_start: 0.9341 (t) cc_final: 0.8934 (t) REVERT: CI 62 MET cc_start: 0.9416 (mmm) cc_final: 0.9142 (mmm) REVERT: CI 91 ILE cc_start: 0.9551 (mt) cc_final: 0.9298 (mm) REVERT: CN 5 THR cc_start: 0.7561 (t) cc_final: 0.6786 (t) REVERT: CN 95 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8119 (mmmt) REVERT: CO 5 THR cc_start: 0.7497 (t) cc_final: 0.7047 (m) REVERT: CO 62 MET cc_start: 0.9233 (mmp) cc_final: 0.8983 (mmm) REVERT: CO 83 LEU cc_start: 0.9316 (mm) cc_final: 0.9111 (mm) REVERT: CO 91 ILE cc_start: 0.9543 (mt) cc_final: 0.9194 (mm) REVERT: CQ 91 ILE cc_start: 0.9498 (mt) cc_final: 0.9237 (mm) REVERT: CR 5 THR cc_start: 0.7485 (t) cc_final: 0.6869 (t) REVERT: CR 91 ILE cc_start: 0.9548 (mt) cc_final: 0.9342 (mm) REVERT: CS 5 THR cc_start: 0.7417 (t) cc_final: 0.6692 (t) REVERT: CS 91 ILE cc_start: 0.9527 (mt) cc_final: 0.9212 (mm) REVERT: CS 93 MET cc_start: 0.8811 (tpp) cc_final: 0.8598 (tpp) REVERT: CU 78 VAL cc_start: 0.9210 (t) cc_final: 0.8874 (t) REVERT: CU 91 ILE cc_start: 0.9563 (mt) cc_final: 0.9351 (mm) REVERT: CW 91 ILE cc_start: 0.9475 (mt) cc_final: 0.9138 (mm) REVERT: CW 94 GLU cc_start: 0.7987 (pm20) cc_final: 0.6568 (pm20) REVERT: CW 95 LYS cc_start: 0.8479 (mmmt) cc_final: 0.8214 (mmmt) REVERT: CY 91 ILE cc_start: 0.9483 (mt) cc_final: 0.9127 (mm) REVERT: C0 5 THR cc_start: 0.7350 (t) cc_final: 0.6642 (t) REVERT: C0 95 LYS cc_start: 0.8789 (mmtt) cc_final: 0.8470 (mmtt) REVERT: C2 78 VAL cc_start: 0.9340 (t) cc_final: 0.9012 (t) REVERT: C3 83 LEU cc_start: 0.9292 (mm) cc_final: 0.9064 (mm) REVERT: C3 93 MET cc_start: 0.8841 (tpp) cc_final: 0.8368 (tpp) REVERT: C3 94 GLU cc_start: 0.8317 (pp20) cc_final: 0.8068 (pp20) REVERT: C3 95 LYS cc_start: 0.8458 (mmmt) cc_final: 0.8158 (mmmt) REVERT: C4 78 VAL cc_start: 0.9235 (t) cc_final: 0.8994 (t) REVERT: C6 94 GLU cc_start: 0.8534 (pp20) cc_final: 0.7999 (pm20) REVERT: C7 91 ILE cc_start: 0.9652 (mt) cc_final: 0.9280 (mm) REVERT: C8 91 ILE cc_start: 0.9561 (mt) cc_final: 0.9255 (mm) REVERT: C9 91 ILE cc_start: 0.9579 (mt) cc_final: 0.9348 (mm) REVERT: DA 5 THR cc_start: 0.7335 (t) cc_final: 0.6727 (t) REVERT: DA 62 MET cc_start: 0.9286 (mmp) cc_final: 0.9078 (mmt) REVERT: DB 5 THR cc_start: 0.7297 (m) cc_final: 0.6386 (p) REVERT: DD 91 ILE cc_start: 0.9545 (mt) cc_final: 0.9184 (mm) REVERT: DE 34 PHE cc_start: 0.8802 (t80) cc_final: 0.8593 (t80) REVERT: DE 91 ILE cc_start: 0.9565 (mt) cc_final: 0.9313 (mm) REVERT: DF 34 PHE cc_start: 0.9005 (t80) cc_final: 0.8798 (t80) REVERT: DG 8 PHE cc_start: 0.8042 (t80) cc_final: 0.7781 (t80) REVERT: DH 5 THR cc_start: 0.7393 (m) cc_final: 0.6792 (p) REVERT: DH 78 VAL cc_start: 0.9306 (t) cc_final: 0.8879 (t) REVERT: DI 62 MET cc_start: 0.9348 (mmp) cc_final: 0.9144 (mmp) REVERT: DJ 78 VAL cc_start: 0.9265 (t) cc_final: 0.8904 (t) REVERT: DL 78 VAL cc_start: 0.9262 (t) cc_final: 0.8850 (t) REVERT: DO 5 THR cc_start: 0.7622 (t) cc_final: 0.6275 (m) REVERT: DO 95 LYS cc_start: 0.8507 (mmtt) cc_final: 0.8229 (mmmt) REVERT: DP 5 THR cc_start: 0.7281 (t) cc_final: 0.6997 (m) REVERT: DP 95 LYS cc_start: 0.8687 (mmtt) cc_final: 0.8297 (mmmt) REVERT: DQ 8 PHE cc_start: 0.7752 (t80) cc_final: 0.7380 (t80) REVERT: DS 93 MET cc_start: 0.9097 (tpp) cc_final: 0.8861 (tpp) REVERT: DV 5 THR cc_start: 0.7655 (m) cc_final: 0.6707 (p) REVERT: DX 93 MET cc_start: 0.9027 (tpp) cc_final: 0.8519 (mpp) REVERT: DY 95 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8426 (mmmt) REVERT: D2 62 MET cc_start: 0.8955 (mmm) cc_final: 0.8633 (mmm) REVERT: D2 83 LEU cc_start: 0.9497 (mm) cc_final: 0.9267 (mm) REVERT: D2 95 LYS cc_start: 0.8660 (mmtt) cc_final: 0.8425 (mmmt) REVERT: D3 58 LEU cc_start: 0.9322 (mp) cc_final: 0.8918 (mp) REVERT: D3 62 MET cc_start: 0.9024 (mmm) cc_final: 0.8667 (mmm) outliers start: 3 outliers final: 0 residues processed: 3848 average time/residue: 1.0412 time to fit residues: 7236.7127 Evaluate side-chains 2631 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2630 time to evaluate : 10.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.7980 chunk 1231 optimal weight: 10.0000 chunk 849 optimal weight: 6.9990 chunk 181 optimal weight: 7.9990 chunk 781 optimal weight: 4.9990 chunk 1099 optimal weight: 5.9990 chunk 1643 optimal weight: 3.9990 chunk 1739 optimal weight: 5.9990 chunk 858 optimal weight: 6.9990 chunk 1557 optimal weight: 0.5980 chunk 468 optimal weight: 0.0050 overall best weight: 2.0798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN C 60 ASN D 60 ASN E 60 ASN I 60 ASN L 56 HIS L 60 ASN M 60 ASN O 56 HIS O 60 ASN Q 56 HIS Y 60 ASN 0 60 ASN 2 56 HIS 3 56 HIS 3 60 ASN 5 56 HIS 6 60 ASN 7 56 HIS 7 60 ASN b 56 HIS b 60 ASN d 60 ASN f 60 ASN g 56 HIS g 60 ASN h 60 ASN o 60 ASN p 56 HIS s 60 ASN t 60 ASN w 60 ASN AD 56 HIS AG 56 HIS AH 56 HIS AH 60 ASN AI 60 ASN AR 56 HIS AR 60 ASN AU 60 ASN AW 60 ASN AX 56 HIS AY 60 ASN AZ 60 ASN A0 60 ASN A1 60 ASN A2 56 HIS A2 60 ASN BE 60 ASN BF 56 HIS BF 60 ASN BG 56 HIS BG 60 ASN BJ 56 HIS BM 56 HIS BN 60 ASN BO 56 HIS BP 56 HIS BT 56 HIS BW 56 HIS BX 56 HIS BX 60 ASN BZ 56 HIS BZ 60 ASN B0 60 ASN B3 60 ASN B6 56 HIS B6 60 ASN CA 60 ASN CB 60 ASN CE 60 ASN CF 60 ASN CH 56 HIS CH 60 ASN CL 56 HIS CL 60 ASN CM 56 HIS CM 60 ASN CO 56 HIS CP 56 HIS CR 60 ASN CS 56 HIS CT 60 ASN CW 60 ASN CZ 60 ASN C2 60 ASN C3 60 ASN C6 60 ASN C8 60 ASN DK 60 ASN DL 60 ASN DN 56 HIS DO 56 HIS DP 60 ASN DQ 56 HIS DS 56 HIS DS 60 ASN DT 60 ASN DY 60 ASN Total number of N/Q/H flips: 99 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 140200 Z= 0.223 Angle : 0.683 9.704 191800 Z= 0.344 Chirality : 0.044 0.197 25200 Planarity : 0.006 0.048 23000 Dihedral : 4.039 14.549 19000 Min Nonbonded Distance : 2.283 Molprobity Statistics. All-atom Clashscore : 10.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 0.01 % Allowed : 6.14 % Favored : 93.85 % 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: 2.83 (0.06), residues: 18400 helix: 2.89 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.27 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISDY 56 PHE 0.028 0.003 PHECT 68 TYR 0.010 0.001 TYRBW 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3679 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3678 time to evaluate : 11.155 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 58 LEU cc_start: 0.9180 (mp) cc_final: 0.8703 (mp) REVERT: C 62 MET cc_start: 0.9358 (mmp) cc_final: 0.9075 (mmm) REVERT: E 73 TYR cc_start: 0.9093 (m-10) cc_final: 0.7711 (t80) REVERT: E 91 ILE cc_start: 0.9561 (mt) cc_final: 0.9219 (mm) REVERT: E 95 LYS cc_start: 0.8747 (mmtt) cc_final: 0.8453 (tmtt) REVERT: F 44 ASN cc_start: 0.9257 (t0) cc_final: 0.8554 (p0) REVERT: F 91 ILE cc_start: 0.9360 (mt) cc_final: 0.9129 (mm) REVERT: G 58 LEU cc_start: 0.9228 (mp) cc_final: 0.8944 (mp) REVERT: G 73 TYR cc_start: 0.9026 (m-10) cc_final: 0.8042 (t80) REVERT: H 69 PHE cc_start: 0.8550 (m-80) cc_final: 0.8330 (m-80) REVERT: J 34 PHE cc_start: 0.8893 (t80) cc_final: 0.8617 (t80) REVERT: K 5 THR cc_start: 0.7566 (m) cc_final: 0.7106 (p) REVERT: K 31 LEU cc_start: 0.9396 (mm) cc_final: 0.8958 (mm) REVERT: K 95 LYS cc_start: 0.8411 (mmpt) cc_final: 0.7550 (mmmt) REVERT: N 5 THR cc_start: 0.7511 (t) cc_final: 0.7209 (m) REVERT: O 62 MET cc_start: 0.9375 (mmp) cc_final: 0.9080 (mmm) REVERT: S 94 GLU cc_start: 0.8351 (pp20) cc_final: 0.7189 (pm20) REVERT: T 95 LYS cc_start: 0.8680 (mmtt) cc_final: 0.8455 (mmmt) REVERT: U 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9200 (mm) REVERT: V 62 MET cc_start: 0.9396 (mmp) cc_final: 0.9046 (mmm) REVERT: W 5 THR cc_start: 0.7678 (t) cc_final: 0.7013 (t) REVERT: W 91 ILE cc_start: 0.9534 (mt) cc_final: 0.9233 (mm) REVERT: Z 5 THR cc_start: 0.7626 (t) cc_final: 0.6342 (t) REVERT: 1 78 VAL cc_start: 0.9289 (t) cc_final: 0.8975 (t) REVERT: 1 91 ILE cc_start: 0.9523 (mt) cc_final: 0.9311 (mm) REVERT: 2 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9302 (mm) REVERT: 2 95 LYS cc_start: 0.8587 (mmpt) cc_final: 0.8154 (mmmt) REVERT: 3 62 MET cc_start: 0.9370 (mmp) cc_final: 0.9129 (mmp) REVERT: 6 58 LEU cc_start: 0.9213 (mp) cc_final: 0.8817 (mp) REVERT: 6 62 MET cc_start: 0.9439 (mmp) cc_final: 0.9102 (mmm) REVERT: 6 91 ILE cc_start: 0.9545 (mt) cc_final: 0.9175 (mm) REVERT: 7 95 LYS cc_start: 0.8642 (mmmt) cc_final: 0.8284 (mmmt) REVERT: a 5 THR cc_start: 0.7548 (t) cc_final: 0.7346 (p) REVERT: b 83 LEU cc_start: 0.9322 (mm) cc_final: 0.8981 (mm) REVERT: b 91 ILE cc_start: 0.9530 (mt) cc_final: 0.9256 (mm) REVERT: c 91 ILE cc_start: 0.9481 (mt) cc_final: 0.9276 (mm) REVERT: d 83 LEU cc_start: 0.9384 (mm) cc_final: 0.9153 (mm) REVERT: f 78 VAL cc_start: 0.9271 (t) cc_final: 0.9017 (t) REVERT: h 5 THR cc_start: 0.7491 (t) cc_final: 0.7259 (m) REVERT: j 91 ILE cc_start: 0.9557 (mt) cc_final: 0.9295 (mm) REVERT: j 95 LYS cc_start: 0.8569 (mmpt) cc_final: 0.8353 (mmmt) REVERT: l 34 PHE cc_start: 0.8943 (t80) cc_final: 0.8618 (t80) REVERT: l 91 ILE cc_start: 0.9501 (mt) cc_final: 0.9133 (mm) REVERT: n 91 ILE cc_start: 0.9562 (mt) cc_final: 0.9282 (mm) REVERT: r 78 VAL cc_start: 0.9271 (t) cc_final: 0.8948 (t) REVERT: v 5 THR cc_start: 0.7753 (t) cc_final: 0.7377 (m) REVERT: v 95 LYS cc_start: 0.8597 (mmmt) cc_final: 0.8098 (mmmt) REVERT: AB 62 MET cc_start: 0.9372 (mmp) cc_final: 0.9073 (mmm) REVERT: AC 5 THR cc_start: 0.7659 (t) cc_final: 0.6958 (t) REVERT: AC 91 ILE cc_start: 0.9600 (mt) cc_final: 0.9375 (mm) REVERT: AG 91 ILE cc_start: 0.9597 (mt) cc_final: 0.9304 (mm) REVERT: AH 44 ASN cc_start: 0.9032 (t0) cc_final: 0.8516 (p0) REVERT: AH 83 LEU cc_start: 0.9313 (mm) cc_final: 0.9065 (mm) REVERT: AH 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8625 (tpp) REVERT: AH 94 GLU cc_start: 0.8192 (pp20) cc_final: 0.7473 (pp20) REVERT: AH 95 LYS cc_start: 0.8289 (mmmt) cc_final: 0.7787 (mmmt) REVERT: AI 5 THR cc_start: 0.7921 (p) cc_final: 0.6395 (p) REVERT: AJ 5 THR cc_start: 0.7430 (t) cc_final: 0.6868 (m) REVERT: AJ 91 ILE cc_start: 0.9610 (mt) cc_final: 0.9361 (mm) REVERT: AK 5 THR cc_start: 0.7802 (p) cc_final: 0.6440 (p) REVERT: AK 62 MET cc_start: 0.9410 (mmm) cc_final: 0.9194 (mmp) REVERT: AK 95 LYS cc_start: 0.8658 (mmmt) cc_final: 0.8183 (mmmt) REVERT: AM 31 LEU cc_start: 0.9463 (mm) cc_final: 0.9207 (mm) REVERT: AS 26 LEU cc_start: 0.9510 (mt) cc_final: 0.9292 (mp) REVERT: AU 93 MET cc_start: 0.8837 (mmm) cc_final: 0.8398 (mpp) REVERT: AV 34 PHE cc_start: 0.8914 (t80) cc_final: 0.8702 (t80) REVERT: AV 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9262 (mm) REVERT: AZ 91 ILE cc_start: 0.9546 (mt) cc_final: 0.9249 (mm) REVERT: A1 5 THR cc_start: 0.7548 (t) cc_final: 0.7304 (t) REVERT: A2 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9251 (mm) REVERT: A3 5 THR cc_start: 0.7658 (t) cc_final: 0.6966 (t) REVERT: A3 62 MET cc_start: 0.9377 (mmp) cc_final: 0.9176 (mmt) REVERT: A3 91 ILE cc_start: 0.9523 (mt) cc_final: 0.9237 (mm) REVERT: A3 95 LYS cc_start: 0.8629 (mmmt) cc_final: 0.8182 (mmmt) REVERT: A4 5 THR cc_start: 0.7006 (t) cc_final: 0.6785 (t) REVERT: A4 83 LEU cc_start: 0.9336 (mm) cc_final: 0.9128 (mm) REVERT: A4 91 ILE cc_start: 0.9570 (mt) cc_final: 0.9326 (mm) REVERT: A7 62 MET cc_start: 0.9406 (mmm) cc_final: 0.8952 (mmm) REVERT: A8 5 THR cc_start: 0.7600 (t) cc_final: 0.7076 (m) REVERT: A8 91 ILE cc_start: 0.9635 (mt) cc_final: 0.9427 (mm) REVERT: A8 95 LYS cc_start: 0.8609 (mmmt) cc_final: 0.8106 (mmmt) REVERT: A9 91 ILE cc_start: 0.9565 (mt) cc_final: 0.9348 (mm) REVERT: BA 91 ILE cc_start: 0.9542 (mt) cc_final: 0.9280 (mm) REVERT: BB 26 LEU cc_start: 0.9455 (mt) cc_final: 0.9248 (mp) REVERT: BC 34 PHE cc_start: 0.8904 (t80) cc_final: 0.8615 (t80) REVERT: BE 95 LYS cc_start: 0.8837 (mmmt) cc_final: 0.8616 (mmmt) REVERT: BG 83 LEU cc_start: 0.9352 (mm) cc_final: 0.9133 (mm) REVERT: BG 91 ILE cc_start: 0.9464 (mt) cc_final: 0.9186 (mm) REVERT: BJ 5 THR cc_start: 0.7522 (t) cc_final: 0.7202 (m) REVERT: BM 5 THR cc_start: 0.7457 (t) cc_final: 0.6632 (t) REVERT: BM 62 MET cc_start: 0.9279 (mmp) cc_final: 0.9016 (mmm) REVERT: BM 91 ILE cc_start: 0.9551 (mt) cc_final: 0.9212 (mm) REVERT: BN 93 MET cc_start: 0.9072 (tpp) cc_final: 0.8846 (tpp) REVERT: BO 91 ILE cc_start: 0.9547 (mt) cc_final: 0.9198 (mm) REVERT: BP 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9321 (mm) REVERT: BT 5 THR cc_start: 0.7571 (t) cc_final: 0.7258 (m) REVERT: BU 34 PHE cc_start: 0.8957 (t80) cc_final: 0.8625 (t80) REVERT: BX 91 ILE cc_start: 0.9548 (mt) cc_final: 0.9315 (mm) REVERT: BY 91 ILE cc_start: 0.9480 (mt) cc_final: 0.9208 (mm) REVERT: B1 93 MET cc_start: 0.8800 (tpp) cc_final: 0.8230 (tpp) REVERT: B2 91 ILE cc_start: 0.9548 (mt) cc_final: 0.9292 (mm) REVERT: B3 5 THR cc_start: 0.7979 (p) cc_final: 0.7208 (p) REVERT: B3 62 MET cc_start: 0.9315 (mmp) cc_final: 0.9018 (mmp) REVERT: B3 83 LEU cc_start: 0.9309 (mm) cc_final: 0.9073 (mm) REVERT: B3 94 GLU cc_start: 0.8741 (pp20) cc_final: 0.7754 (pp20) REVERT: B3 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8331 (mmmt) REVERT: B5 5 THR cc_start: 0.7456 (t) cc_final: 0.6772 (t) REVERT: B7 5 THR cc_start: 0.7022 (t) cc_final: 0.6330 (t) REVERT: B7 34 PHE cc_start: 0.8885 (t80) cc_final: 0.8670 (t80) REVERT: B7 91 ILE cc_start: 0.9590 (mt) cc_final: 0.9367 (mm) REVERT: B8 78 VAL cc_start: 0.9259 (t) cc_final: 0.9037 (t) REVERT: B9 95 LYS cc_start: 0.8371 (mmmt) cc_final: 0.8073 (mmmt) REVERT: CB 5 THR cc_start: 0.7530 (t) cc_final: 0.7005 (t) REVERT: CC 91 ILE cc_start: 0.9521 (mt) cc_final: 0.9262 (mm) REVERT: CD 5 THR cc_start: 0.7313 (t) cc_final: 0.6524 (t) REVERT: CF 78 VAL cc_start: 0.9331 (t) cc_final: 0.8897 (t) REVERT: CF 94 GLU cc_start: 0.8246 (pm20) cc_final: 0.7798 (pm20) REVERT: CI 5 THR cc_start: 0.7341 (t) cc_final: 0.7089 (m) REVERT: CL 62 MET cc_start: 0.9240 (mmm) cc_final: 0.9011 (mmp) REVERT: CN 5 THR cc_start: 0.7658 (t) cc_final: 0.7081 (t) REVERT: CN 95 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8348 (mmmt) REVERT: CO 83 LEU cc_start: 0.9351 (mm) cc_final: 0.9130 (mm) REVERT: CO 94 GLU cc_start: 0.8404 (pp20) cc_final: 0.8201 (pp20) REVERT: CQ 5 THR cc_start: 0.7818 (t) cc_final: 0.7555 (m) REVERT: CQ 91 ILE cc_start: 0.9517 (mt) cc_final: 0.9261 (mm) REVERT: CR 91 ILE cc_start: 0.9533 (mt) cc_final: 0.9308 (mm) REVERT: CS 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9313 (mm) REVERT: CU 78 VAL cc_start: 0.9197 (t) cc_final: 0.8965 (t) REVERT: CW 91 ILE cc_start: 0.9562 (mt) cc_final: 0.9237 (mm) REVERT: CW 95 LYS cc_start: 0.8606 (mmmt) cc_final: 0.8315 (mmmt) REVERT: CY 91 ILE cc_start: 0.9483 (mt) cc_final: 0.9196 (mm) REVERT: C2 78 VAL cc_start: 0.9306 (t) cc_final: 0.8963 (t) REVERT: C3 83 LEU cc_start: 0.9340 (mm) cc_final: 0.9084 (mm) REVERT: C3 93 MET cc_start: 0.8811 (tpp) cc_final: 0.8338 (tpp) REVERT: C8 91 ILE cc_start: 0.9589 (mt) cc_final: 0.9289 (mm) REVERT: C9 91 ILE cc_start: 0.9557 (mt) cc_final: 0.9347 (mm) REVERT: DA 5 THR cc_start: 0.7447 (t) cc_final: 0.6932 (t) REVERT: DD 91 ILE cc_start: 0.9370 (mt) cc_final: 0.9113 (mm) REVERT: DE 91 ILE cc_start: 0.9572 (mt) cc_final: 0.9352 (mm) REVERT: DF 5 THR cc_start: 0.7866 (p) cc_final: 0.7409 (p) REVERT: DG 8 PHE cc_start: 0.7952 (t80) cc_final: 0.7650 (t80) REVERT: DH 5 THR cc_start: 0.7710 (m) cc_final: 0.7152 (p) REVERT: DH 78 VAL cc_start: 0.9289 (t) cc_final: 0.8871 (t) REVERT: DH 95 LYS cc_start: 0.8587 (mmpt) cc_final: 0.7862 (mmmt) REVERT: DJ 78 VAL cc_start: 0.9223 (t) cc_final: 0.8877 (t) REVERT: DL 78 VAL cc_start: 0.9224 (t) cc_final: 0.8839 (t) REVERT: DO 5 THR cc_start: 0.7231 (t) cc_final: 0.6455 (m) REVERT: DO 94 GLU cc_start: 0.8335 (pp20) cc_final: 0.7137 (pm20) REVERT: DO 95 LYS cc_start: 0.8436 (mmtt) cc_final: 0.8083 (mmmt) REVERT: DT 91 ILE cc_start: 0.9501 (mt) cc_final: 0.9175 (mm) REVERT: DW 95 LYS cc_start: 0.8658 (mmpt) cc_final: 0.8437 (mmmt) REVERT: DX 93 MET cc_start: 0.9008 (tpp) cc_final: 0.8595 (mpp) REVERT: DY 78 VAL cc_start: 0.9236 (t) cc_final: 0.8911 (t) REVERT: D1 91 ILE cc_start: 0.9457 (mt) cc_final: 0.9003 (mm) REVERT: D1 95 LYS cc_start: 0.8535 (mmpt) cc_final: 0.7664 (mmmt) REVERT: D2 62 MET cc_start: 0.8868 (mmm) cc_final: 0.8590 (mmm) REVERT: D3 58 LEU cc_start: 0.9319 (mp) cc_final: 0.9118 (mp) REVERT: D3 62 MET cc_start: 0.9019 (mmm) cc_final: 0.8773 (mmm) outliers start: 1 outliers final: 0 residues processed: 3679 average time/residue: 1.0733 time to fit residues: 7155.6174 Evaluate side-chains 2666 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2666 time to evaluate : 11.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 0.9990 chunk 987 optimal weight: 0.9990 chunk 25 optimal weight: 10.0000 chunk 1295 optimal weight: 9.9990 chunk 717 optimal weight: 6.9990 chunk 1484 optimal weight: 3.9990 chunk 1202 optimal weight: 9.9990 chunk 2 optimal weight: 7.9990 chunk 888 optimal weight: 3.9990 chunk 1561 optimal weight: 8.9990 chunk 439 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS D 56 HIS E 56 HIS H 60 ASN K 60 ASN T 60 ASN V 60 ASN 0 56 HIS 0 60 ASN 1 60 ASN 6 56 HIS c 60 ASN f 56 HIS k 60 ASN q 60 ASN t 56 HIS AB 60 ASN AD 60 ASN AI 56 HIS AI 60 ASN AJ 60 ASN AO 60 ASN AV 56 HIS AV 60 ASN AZ 56 HIS A5 60 ASN A7 60 ASN A8 56 HIS BA 56 HIS BC 56 HIS BC 60 ASN BE 56 HIS BK 60 ASN BL 60 ASN BQ 56 HIS B0 56 HIS B1 60 ASN B3 56 HIS CC 60 ASN CD 56 HIS CG 60 ASN CQ 60 ASN CR 56 HIS CR 60 ASN CV 60 ASN CW 56 HIS CZ 56 HIS CZ 60 ASN C0 60 ASN C2 56 HIS C4 60 ASN C5 60 ASN C6 56 HIS C6 60 ASN DI 60 ASN DK 56 HIS DL 56 HIS DL 60 ASN DP 56 HIS DT 56 HIS DT 60 ASN DV 60 ASN DW 60 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.2800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 140200 Z= 0.237 Angle : 0.685 9.101 191800 Z= 0.352 Chirality : 0.044 0.148 25200 Planarity : 0.006 0.049 23000 Dihedral : 4.049 16.393 19000 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.03 % Favored : 94.97 % Rotamer: Outliers : 0.01 % Allowed : 5.66 % Favored : 94.33 % 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: 2.90 (0.06), residues: 18400 helix: 2.91 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.08 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBY 56 PHE 0.030 0.003 PHECE 68 TYR 0.011 0.001 TYR n 73 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3498 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3497 time to evaluate : 10.997 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8719 (m-80) cc_final: 0.8386 (m-80) REVERT: C 58 LEU cc_start: 0.9173 (mp) cc_final: 0.8770 (mp) REVERT: C 62 MET cc_start: 0.9348 (mmp) cc_final: 0.9068 (mmm) REVERT: D 5 THR cc_start: 0.7997 (m) cc_final: 0.7386 (t) REVERT: D 69 PHE cc_start: 0.8861 (m-80) cc_final: 0.8502 (m-80) REVERT: E 5 THR cc_start: 0.7642 (t) cc_final: 0.7422 (t) REVERT: E 73 TYR cc_start: 0.9171 (m-10) cc_final: 0.7746 (t80) REVERT: E 91 ILE cc_start: 0.9575 (mt) cc_final: 0.9229 (mm) REVERT: E 95 LYS cc_start: 0.8776 (mmtt) cc_final: 0.8495 (tmtt) REVERT: G 5 THR cc_start: 0.7591 (m) cc_final: 0.7100 (t) REVERT: G 73 TYR cc_start: 0.9104 (m-10) cc_final: 0.8066 (t80) REVERT: J 34 PHE cc_start: 0.8887 (t80) cc_final: 0.8666 (t80) REVERT: K 5 THR cc_start: 0.7803 (m) cc_final: 0.7249 (p) REVERT: L 5 THR cc_start: 0.7919 (p) cc_final: 0.7476 (p) REVERT: L 95 LYS cc_start: 0.8639 (mmmt) cc_final: 0.8407 (mmmt) REVERT: O 62 MET cc_start: 0.9342 (mmp) cc_final: 0.9119 (mmm) REVERT: R 31 LEU cc_start: 0.9395 (mm) cc_final: 0.8839 (mm) REVERT: R 93 MET cc_start: 0.9159 (tpp) cc_final: 0.8919 (tpp) REVERT: S 94 GLU cc_start: 0.8074 (pp20) cc_final: 0.7693 (pp20) REVERT: S 95 LYS cc_start: 0.8267 (mmpt) cc_final: 0.7814 (mmmt) REVERT: T 5 THR cc_start: 0.7778 (m) cc_final: 0.6760 (t) REVERT: U 69 PHE cc_start: 0.8519 (m-80) cc_final: 0.8134 (m-80) REVERT: V 5 THR cc_start: 0.7568 (m) cc_final: 0.7231 (p) REVERT: V 58 LEU cc_start: 0.9242 (mp) cc_final: 0.9015 (mp) REVERT: V 62 MET cc_start: 0.9376 (mmp) cc_final: 0.9023 (mmm) REVERT: W 91 ILE cc_start: 0.9548 (mt) cc_final: 0.9269 (mm) REVERT: X 5 THR cc_start: 0.7704 (t) cc_final: 0.6549 (t) REVERT: 2 91 ILE cc_start: 0.9577 (mt) cc_final: 0.9286 (mm) REVERT: 2 95 LYS cc_start: 0.8675 (mmpt) cc_final: 0.8352 (mmmt) REVERT: 3 62 MET cc_start: 0.9403 (mmp) cc_final: 0.9138 (mmp) REVERT: 4 5 THR cc_start: 0.7749 (t) cc_final: 0.7141 (t) REVERT: 6 58 LEU cc_start: 0.9212 (mp) cc_final: 0.8856 (mp) REVERT: 6 62 MET cc_start: 0.9388 (mmp) cc_final: 0.9068 (mmm) REVERT: 6 91 ILE cc_start: 0.9586 (mt) cc_final: 0.8970 (mm) REVERT: 7 5 THR cc_start: 0.7483 (t) cc_final: 0.7129 (m) REVERT: 8 5 THR cc_start: 0.7644 (p) cc_final: 0.7183 (p) REVERT: b 62 MET cc_start: 0.9377 (mmm) cc_final: 0.9081 (mmm) REVERT: b 83 LEU cc_start: 0.9365 (mm) cc_final: 0.9017 (mm) REVERT: b 91 ILE cc_start: 0.9617 (mt) cc_final: 0.9314 (mm) REVERT: c 91 ILE cc_start: 0.9567 (mt) cc_final: 0.9351 (mm) REVERT: c 95 LYS cc_start: 0.8505 (mmmt) cc_final: 0.8179 (mmmt) REVERT: d 83 LEU cc_start: 0.9411 (mm) cc_final: 0.9205 (mm) REVERT: f 78 VAL cc_start: 0.9235 (t) cc_final: 0.8971 (t) REVERT: g 5 THR cc_start: 0.7925 (t) cc_final: 0.7456 (m) REVERT: g 31 LEU cc_start: 0.9418 (mm) cc_final: 0.8940 (mm) REVERT: g 69 PHE cc_start: 0.8550 (m-80) cc_final: 0.8205 (m-80) REVERT: j 91 ILE cc_start: 0.9566 (mt) cc_final: 0.9272 (mm) REVERT: l 91 ILE cc_start: 0.9576 (mt) cc_final: 0.9243 (mm) REVERT: l 95 LYS cc_start: 0.8619 (mmtt) cc_final: 0.8258 (mmtt) REVERT: n 91 ILE cc_start: 0.9569 (mt) cc_final: 0.9235 (mm) REVERT: o 5 THR cc_start: 0.7579 (t) cc_final: 0.7205 (m) REVERT: r 78 VAL cc_start: 0.9256 (t) cc_final: 0.8930 (t) REVERT: t 5 THR cc_start: 0.7655 (p) cc_final: 0.7359 (p) REVERT: t 94 GLU cc_start: 0.8740 (pp20) cc_final: 0.8461 (pp20) REVERT: v 5 THR cc_start: 0.7673 (t) cc_final: 0.7198 (t) REVERT: w 5 THR cc_start: 0.7568 (m) cc_final: 0.6184 (t) REVERT: AC 91 ILE cc_start: 0.9658 (mt) cc_final: 0.9395 (mm) REVERT: AF 5 THR cc_start: 0.7870 (t) cc_final: 0.6755 (t) REVERT: AF 62 MET cc_start: 0.9208 (mmp) cc_final: 0.9002 (mmt) REVERT: AG 69 PHE cc_start: 0.8577 (m-80) cc_final: 0.8304 (m-80) REVERT: AG 91 ILE cc_start: 0.9615 (mt) cc_final: 0.9253 (mm) REVERT: AH 44 ASN cc_start: 0.8993 (t0) cc_final: 0.8512 (p0) REVERT: AH 83 LEU cc_start: 0.9375 (mm) cc_final: 0.9080 (mm) REVERT: AH 94 GLU cc_start: 0.8197 (pp20) cc_final: 0.7360 (pp20) REVERT: AH 95 LYS cc_start: 0.8318 (mmmt) cc_final: 0.7750 (mmmt) REVERT: AJ 91 ILE cc_start: 0.9641 (mt) cc_final: 0.9353 (mm) REVERT: AK 5 THR cc_start: 0.8029 (p) cc_final: 0.6514 (p) REVERT: AK 95 LYS cc_start: 0.8684 (mmmt) cc_final: 0.8338 (mmmt) REVERT: AM 5 THR cc_start: 0.7701 (t) cc_final: 0.7474 (t) REVERT: AM 95 LYS cc_start: 0.8723 (mmmt) cc_final: 0.8385 (mmmt) REVERT: AR 5 THR cc_start: 0.7372 (t) cc_final: 0.6939 (t) REVERT: AT 69 PHE cc_start: 0.8581 (m-80) cc_final: 0.8247 (m-80) REVERT: AT 91 ILE cc_start: 0.9531 (mt) cc_final: 0.9231 (mm) REVERT: AU 93 MET cc_start: 0.8836 (mmm) cc_final: 0.8388 (mpp) REVERT: AV 91 ILE cc_start: 0.9544 (mt) cc_final: 0.9306 (mm) REVERT: A0 95 LYS cc_start: 0.8415 (mmmt) cc_final: 0.8132 (mmmt) REVERT: A2 91 ILE cc_start: 0.9607 (mt) cc_final: 0.9342 (mm) REVERT: A3 91 ILE cc_start: 0.9544 (mt) cc_final: 0.9250 (mm) REVERT: A3 95 LYS cc_start: 0.8614 (mmmt) cc_final: 0.8367 (mmmt) REVERT: A4 83 LEU cc_start: 0.9412 (mm) cc_final: 0.9179 (mm) REVERT: A7 5 THR cc_start: 0.7613 (t) cc_final: 0.6911 (t) REVERT: A9 5 THR cc_start: 0.7588 (t) cc_final: 0.6667 (t) REVERT: A9 91 ILE cc_start: 0.9517 (mt) cc_final: 0.9258 (mm) REVERT: A9 95 LYS cc_start: 0.8633 (mmmt) cc_final: 0.8308 (mmmt) REVERT: BA 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9291 (mm) REVERT: BB 5 THR cc_start: 0.7607 (m) cc_final: 0.7078 (t) REVERT: BD 5 THR cc_start: 0.7389 (t) cc_final: 0.6725 (t) REVERT: BE 5 THR cc_start: 0.7488 (t) cc_final: 0.7271 (m) REVERT: BE 95 LYS cc_start: 0.8859 (mmmt) cc_final: 0.8582 (mmmt) REVERT: BF 78 VAL cc_start: 0.9267 (t) cc_final: 0.9025 (t) REVERT: BF 95 LYS cc_start: 0.8808 (mmmt) cc_final: 0.8491 (mmmt) REVERT: BG 83 LEU cc_start: 0.9418 (mm) cc_final: 0.9188 (mm) REVERT: BG 91 ILE cc_start: 0.9438 (mt) cc_final: 0.9197 (mm) REVERT: BH 5 THR cc_start: 0.7826 (m) cc_final: 0.7105 (t) REVERT: BI 62 MET cc_start: 0.9347 (mmm) cc_final: 0.9098 (mmm) REVERT: BJ 5 THR cc_start: 0.7464 (t) cc_final: 0.7002 (m) REVERT: BM 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9254 (mm) REVERT: BO 91 ILE cc_start: 0.9557 (mt) cc_final: 0.9281 (mm) REVERT: BP 31 LEU cc_start: 0.9463 (mm) cc_final: 0.9197 (mm) REVERT: BP 91 ILE cc_start: 0.9570 (mt) cc_final: 0.9345 (mm) REVERT: BP 95 LYS cc_start: 0.8684 (mmtt) cc_final: 0.8276 (mmtt) REVERT: BU 34 PHE cc_start: 0.8943 (t80) cc_final: 0.8646 (t80) REVERT: BU 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8847 (tpp) REVERT: BX 91 ILE cc_start: 0.9583 (mt) cc_final: 0.9346 (mm) REVERT: BY 5 THR cc_start: 0.7789 (t) cc_final: 0.6927 (t) REVERT: BY 91 ILE cc_start: 0.9560 (mt) cc_final: 0.9297 (mm) REVERT: BY 95 LYS cc_start: 0.8651 (mmmt) cc_final: 0.8389 (mmmt) REVERT: B1 93 MET cc_start: 0.8854 (tpp) cc_final: 0.8247 (mpp) REVERT: B3 62 MET cc_start: 0.9266 (mmp) cc_final: 0.9004 (mmp) REVERT: B4 95 LYS cc_start: 0.8557 (mmmt) cc_final: 0.8337 (mmmt) REVERT: B6 95 LYS cc_start: 0.8694 (mmmt) cc_final: 0.8423 (mmmt) REVERT: B7 5 THR cc_start: 0.7506 (t) cc_final: 0.6747 (t) REVERT: B7 91 ILE cc_start: 0.9608 (mt) cc_final: 0.9372 (mm) REVERT: CA 5 THR cc_start: 0.7543 (t) cc_final: 0.7289 (m) REVERT: CB 5 THR cc_start: 0.7626 (t) cc_final: 0.7105 (t) REVERT: CD 5 THR cc_start: 0.7604 (t) cc_final: 0.6960 (t) REVERT: CF 5 THR cc_start: 0.7575 (p) cc_final: 0.7149 (p) REVERT: CF 78 VAL cc_start: 0.9318 (t) cc_final: 0.8908 (t) REVERT: CF 94 GLU cc_start: 0.8317 (pm20) cc_final: 0.7827 (pm20) REVERT: CH 78 VAL cc_start: 0.9290 (t) cc_final: 0.8961 (t) REVERT: CI 5 THR cc_start: 0.7565 (t) cc_final: 0.6889 (t) REVERT: CK 91 ILE cc_start: 0.9487 (mt) cc_final: 0.9201 (mm) REVERT: CK 95 LYS cc_start: 0.8661 (mmmt) cc_final: 0.8403 (mmmt) REVERT: CL 69 PHE cc_start: 0.8482 (m-80) cc_final: 0.8108 (m-80) REVERT: CM 91 ILE cc_start: 0.9355 (mt) cc_final: 0.9102 (mm) REVERT: CN 5 THR cc_start: 0.7736 (t) cc_final: 0.7023 (t) REVERT: CN 95 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8362 (mmmt) REVERT: CO 95 LYS cc_start: 0.8056 (mmmt) cc_final: 0.7702 (mmtt) REVERT: CQ 5 THR cc_start: 0.7778 (t) cc_final: 0.7238 (t) REVERT: CQ 91 ILE cc_start: 0.9534 (mt) cc_final: 0.9273 (mm) REVERT: CQ 95 LYS cc_start: 0.8492 (mmmt) cc_final: 0.8060 (mmmt) REVERT: CR 5 THR cc_start: 0.7684 (t) cc_final: 0.6975 (t) REVERT: CR 91 ILE cc_start: 0.9584 (mt) cc_final: 0.9260 (mm) REVERT: CS 91 ILE cc_start: 0.9578 (mt) cc_final: 0.9325 (mm) REVERT: CU 78 VAL cc_start: 0.9189 (t) cc_final: 0.8926 (t) REVERT: CY 91 ILE cc_start: 0.9503 (mt) cc_final: 0.9199 (mm) REVERT: CZ 91 ILE cc_start: 0.9571 (mt) cc_final: 0.9319 (mm) REVERT: C0 5 THR cc_start: 0.7881 (m) cc_final: 0.6985 (t) REVERT: C2 78 VAL cc_start: 0.9295 (t) cc_final: 0.9029 (t) REVERT: C3 83 LEU cc_start: 0.9399 (mm) cc_final: 0.9183 (mm) REVERT: C5 31 LEU cc_start: 0.9451 (mm) cc_final: 0.9229 (mm) REVERT: C7 91 ILE cc_start: 0.9513 (mt) cc_final: 0.9249 (mm) REVERT: C8 91 ILE cc_start: 0.9621 (mt) cc_final: 0.9324 (mm) REVERT: C9 91 ILE cc_start: 0.9589 (mt) cc_final: 0.9338 (mm) REVERT: DA 5 THR cc_start: 0.7638 (t) cc_final: 0.5954 (t) REVERT: DA 91 ILE cc_start: 0.9511 (mt) cc_final: 0.9304 (mm) REVERT: DA 95 LYS cc_start: 0.8489 (mmmt) cc_final: 0.8090 (mmmt) REVERT: DB 5 THR cc_start: 0.7718 (p) cc_final: 0.7238 (p) REVERT: DC 95 LYS cc_start: 0.8574 (mmpt) cc_final: 0.8332 (mmmt) REVERT: DD 91 ILE cc_start: 0.9424 (mt) cc_final: 0.9175 (mm) REVERT: DE 91 ILE cc_start: 0.9603 (mt) cc_final: 0.9374 (mm) REVERT: DF 5 THR cc_start: 0.7807 (p) cc_final: 0.7476 (p) REVERT: DG 8 PHE cc_start: 0.7976 (t80) cc_final: 0.7717 (t80) REVERT: DG 69 PHE cc_start: 0.8449 (m-80) cc_final: 0.8149 (m-80) REVERT: DH 5 THR cc_start: 0.7966 (m) cc_final: 0.7127 (p) REVERT: DH 78 VAL cc_start: 0.9248 (t) cc_final: 0.8871 (t) REVERT: DH 95 LYS cc_start: 0.8606 (mmpt) cc_final: 0.8188 (mmmt) REVERT: DJ 78 VAL cc_start: 0.9214 (t) cc_final: 0.8889 (t) REVERT: DJ 95 LYS cc_start: 0.8812 (mmmt) cc_final: 0.8505 (mmmt) REVERT: DL 78 VAL cc_start: 0.9240 (t) cc_final: 0.8873 (t) REVERT: DM 91 ILE cc_start: 0.9530 (mt) cc_final: 0.9258 (mm) REVERT: DO 5 THR cc_start: 0.7365 (t) cc_final: 0.6824 (m) REVERT: DO 94 GLU cc_start: 0.8305 (pp20) cc_final: 0.7647 (pm20) REVERT: DO 95 LYS cc_start: 0.8463 (mmtt) cc_final: 0.8155 (mmmt) REVERT: DQ 91 ILE cc_start: 0.9542 (mt) cc_final: 0.9333 (mm) REVERT: DT 91 ILE cc_start: 0.9609 (mt) cc_final: 0.9272 (mm) REVERT: DU 5 THR cc_start: 0.7803 (m) cc_final: 0.7407 (t) REVERT: DY 78 VAL cc_start: 0.9211 (t) cc_final: 0.8853 (t) REVERT: D0 5 THR cc_start: 0.7661 (m) cc_final: 0.7135 (t) REVERT: D1 91 ILE cc_start: 0.9482 (mt) cc_final: 0.9106 (mm) REVERT: D1 94 GLU cc_start: 0.8268 (pp20) cc_final: 0.7367 (pm20) REVERT: D1 95 LYS cc_start: 0.8186 (mmpt) cc_final: 0.7753 (mmmt) outliers start: 1 outliers final: 0 residues processed: 3498 average time/residue: 1.0499 time to fit residues: 6627.6624 Evaluate side-chains 2629 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2629 time to evaluate : 10.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 0.0060 chunk 1566 optimal weight: 8.9990 chunk 343 optimal weight: 3.9990 chunk 1021 optimal weight: 0.2980 chunk 429 optimal weight: 5.9990 chunk 1741 optimal weight: 4.9990 chunk 1445 optimal weight: 7.9990 chunk 806 optimal weight: 10.0000 chunk 144 optimal weight: 0.0470 chunk 576 optimal weight: 6.9990 chunk 914 optimal weight: 10.0000 overall best weight: 1.8698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: T 56 HIS T 60 ASN V 56 HIS V 60 ASN Y 56 HIS 1 56 HIS 1 60 ASN c 56 HIS i 60 ASN k 56 HIS k 60 ASN p 60 ASN v 60 ASN x 60 ASN AB 56 HIS AB 60 ASN AE 60 ASN AN 60 ASN AO 56 HIS A5 56 HIS A6 60 ASN BB 60 ASN BK 56 HIS CA 56 HIS CC 56 HIS C0 56 HIS C0 60 ASN C4 56 HIS C4 60 ASN C5 56 HIS C9 60 ASN DQ 60 ASN DR 60 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8647 moved from start: 0.2996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 140200 Z= 0.215 Angle : 0.690 9.275 191800 Z= 0.347 Chirality : 0.045 0.167 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.051 18.480 19000 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 9.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer: Outliers : 0.00 % Allowed : 5.17 % Favored : 94.83 % 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: 2.87 (0.06), residues: 18400 helix: 2.89 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.11 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISCL 56 PHE 0.032 0.003 PHEBX 68 TYR 0.009 0.001 TYRDJ 73 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3670 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3670 time to evaluate : 11.288 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 5 THR cc_start: 0.8026 (m) cc_final: 0.7415 (t) REVERT: D 69 PHE cc_start: 0.8880 (m-80) cc_final: 0.8546 (m-80) REVERT: E 5 THR cc_start: 0.7589 (t) cc_final: 0.7262 (t) REVERT: E 69 PHE cc_start: 0.8741 (m-80) cc_final: 0.8439 (m-80) REVERT: E 91 ILE cc_start: 0.9543 (mt) cc_final: 0.9153 (mm) REVERT: E 95 LYS cc_start: 0.8767 (mmtt) cc_final: 0.8453 (tmtt) REVERT: G 5 THR cc_start: 0.7512 (m) cc_final: 0.6942 (t) REVERT: G 58 LEU cc_start: 0.9143 (mp) cc_final: 0.8942 (mp) REVERT: G 69 PHE cc_start: 0.8646 (m-80) cc_final: 0.8238 (m-80) REVERT: G 73 TYR cc_start: 0.9162 (m-10) cc_final: 0.8094 (t80) REVERT: L 5 THR cc_start: 0.7843 (p) cc_final: 0.7527 (p) REVERT: L 62 MET cc_start: 0.9449 (mmm) cc_final: 0.8998 (mmm) REVERT: N 5 THR cc_start: 0.7852 (p) cc_final: 0.7473 (p) REVERT: N 95 LYS cc_start: 0.8565 (mmpt) cc_final: 0.8364 (mmmt) REVERT: O 62 MET cc_start: 0.9346 (mmp) cc_final: 0.9056 (mmm) REVERT: V 5 THR cc_start: 0.7625 (m) cc_final: 0.7353 (p) REVERT: V 58 LEU cc_start: 0.9226 (mp) cc_final: 0.8964 (mp) REVERT: V 62 MET cc_start: 0.9352 (mmp) cc_final: 0.9007 (mmm) REVERT: W 91 ILE cc_start: 0.9553 (mt) cc_final: 0.9345 (mm) REVERT: W 95 LYS cc_start: 0.8580 (mmmt) cc_final: 0.8151 (mmmt) REVERT: 1 78 VAL cc_start: 0.9283 (t) cc_final: 0.8963 (t) REVERT: 2 91 ILE cc_start: 0.9518 (mt) cc_final: 0.9311 (mm) REVERT: 2 95 LYS cc_start: 0.8339 (mmpt) cc_final: 0.8129 (mmmt) REVERT: 3 62 MET cc_start: 0.9350 (mmp) cc_final: 0.9122 (mmp) REVERT: 4 34 PHE cc_start: 0.8961 (t80) cc_final: 0.8681 (t80) REVERT: 6 62 MET cc_start: 0.9321 (mmp) cc_final: 0.9077 (mmp) REVERT: 7 5 THR cc_start: 0.7621 (t) cc_final: 0.7350 (m) REVERT: 8 5 THR cc_start: 0.7702 (p) cc_final: 0.7358 (p) REVERT: 8 62 MET cc_start: 0.9441 (mmm) cc_final: 0.9091 (mmm) REVERT: 9 83 LEU cc_start: 0.9349 (mm) cc_final: 0.9102 (mm) REVERT: a 5 THR cc_start: 0.7593 (p) cc_final: 0.6062 (p) REVERT: b 62 MET cc_start: 0.9385 (mmm) cc_final: 0.9173 (mmm) REVERT: b 83 LEU cc_start: 0.9334 (mm) cc_final: 0.9118 (mm) REVERT: c 91 ILE cc_start: 0.9560 (mt) cc_final: 0.9357 (mm) REVERT: c 95 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8292 (mmmt) REVERT: e 5 THR cc_start: 0.7822 (t) cc_final: 0.7459 (t) REVERT: e 95 LYS cc_start: 0.8702 (mmmt) cc_final: 0.8401 (mmmt) REVERT: f 78 VAL cc_start: 0.9257 (t) cc_final: 0.9006 (t) REVERT: g 5 THR cc_start: 0.7934 (t) cc_final: 0.7642 (m) REVERT: j 95 LYS cc_start: 0.8252 (mmmt) cc_final: 0.7911 (mmmt) REVERT: l 91 ILE cc_start: 0.9577 (mt) cc_final: 0.9095 (mm) REVERT: n 5 THR cc_start: 0.7706 (t) cc_final: 0.6990 (t) REVERT: n 69 PHE cc_start: 0.8804 (m-80) cc_final: 0.8436 (m-80) REVERT: n 91 ILE cc_start: 0.9562 (mt) cc_final: 0.9236 (mm) REVERT: o 5 THR cc_start: 0.7753 (t) cc_final: 0.7442 (m) REVERT: r 78 VAL cc_start: 0.9206 (t) cc_final: 0.8848 (t) REVERT: u 69 PHE cc_start: 0.8615 (m-80) cc_final: 0.8344 (m-80) REVERT: z 65 PHE cc_start: 0.8652 (t80) cc_final: 0.8228 (t80) REVERT: z 69 PHE cc_start: 0.8544 (m-80) cc_final: 0.8159 (m-80) REVERT: z 95 LYS cc_start: 0.8566 (mmmt) cc_final: 0.8293 (mmmt) REVERT: AC 91 ILE cc_start: 0.9656 (mt) cc_final: 0.9383 (mm) REVERT: AD 95 LYS cc_start: 0.8431 (mmmt) cc_final: 0.7992 (mmmt) REVERT: AG 91 ILE cc_start: 0.9631 (mt) cc_final: 0.9279 (mm) REVERT: AH 44 ASN cc_start: 0.9018 (t0) cc_final: 0.8424 (p0) REVERT: AJ 91 ILE cc_start: 0.9626 (mt) cc_final: 0.9306 (mm) REVERT: AK 5 THR cc_start: 0.8034 (p) cc_final: 0.7166 (p) REVERT: AK 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8387 (mmmt) REVERT: AL 34 PHE cc_start: 0.8864 (t80) cc_final: 0.8596 (t80) REVERT: AM 95 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8278 (mmmt) REVERT: AR 5 THR cc_start: 0.7545 (t) cc_final: 0.7098 (t) REVERT: AS 5 THR cc_start: 0.7786 (m) cc_final: 0.7163 (t) REVERT: AS 69 PHE cc_start: 0.8455 (m-80) cc_final: 0.8220 (m-80) REVERT: AT 91 ILE cc_start: 0.9555 (mt) cc_final: 0.9275 (mm) REVERT: AU 93 MET cc_start: 0.8843 (mmm) cc_final: 0.8375 (mpp) REVERT: AV 91 ILE cc_start: 0.9573 (mt) cc_final: 0.9306 (mm) REVERT: AY 62 MET cc_start: 0.9283 (mmp) cc_final: 0.8748 (mmp) REVERT: A2 91 ILE cc_start: 0.9603 (mt) cc_final: 0.9314 (mm) REVERT: A3 91 ILE cc_start: 0.9578 (mt) cc_final: 0.9267 (mm) REVERT: A3 95 LYS cc_start: 0.8631 (mmmt) cc_final: 0.8362 (mmmt) REVERT: A4 69 PHE cc_start: 0.8767 (m-80) cc_final: 0.8257 (m-80) REVERT: A4 83 LEU cc_start: 0.9389 (mm) cc_final: 0.9109 (mm) REVERT: A5 31 LEU cc_start: 0.9422 (mm) cc_final: 0.9159 (mm) REVERT: A5 95 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8524 (mmmt) REVERT: A9 5 THR cc_start: 0.7095 (t) cc_final: 0.5983 (t) REVERT: A9 91 ILE cc_start: 0.9550 (mt) cc_final: 0.9247 (mm) REVERT: A9 94 GLU cc_start: 0.8130 (pm20) cc_final: 0.7549 (pm20) REVERT: A9 95 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8279 (mmmt) REVERT: BA 91 ILE cc_start: 0.9562 (mt) cc_final: 0.9272 (mm) REVERT: BB 5 THR cc_start: 0.7640 (m) cc_final: 0.7116 (t) REVERT: BD 5 THR cc_start: 0.7415 (t) cc_final: 0.6782 (t) REVERT: BD 78 VAL cc_start: 0.9336 (t) cc_final: 0.8932 (t) REVERT: BF 78 VAL cc_start: 0.9228 (t) cc_final: 0.8982 (t) REVERT: BF 95 LYS cc_start: 0.8818 (mmmt) cc_final: 0.8447 (mmmt) REVERT: BH 5 THR cc_start: 0.7605 (m) cc_final: 0.7238 (t) REVERT: BI 62 MET cc_start: 0.9384 (mmm) cc_final: 0.9103 (mmm) REVERT: BM 69 PHE cc_start: 0.8595 (m-80) cc_final: 0.8391 (m-80) REVERT: BM 91 ILE cc_start: 0.9591 (mt) cc_final: 0.9271 (mm) REVERT: BO 91 ILE cc_start: 0.9530 (mt) cc_final: 0.9219 (mm) REVERT: BP 95 LYS cc_start: 0.8605 (mmtt) cc_final: 0.8312 (mmtt) REVERT: BT 62 MET cc_start: 0.9313 (mmm) cc_final: 0.8998 (mmm) REVERT: BW 69 PHE cc_start: 0.8765 (m-80) cc_final: 0.8514 (m-80) REVERT: BX 69 PHE cc_start: 0.8502 (m-80) cc_final: 0.8198 (m-80) REVERT: BX 91 ILE cc_start: 0.9589 (mt) cc_final: 0.9327 (mm) REVERT: BY 5 THR cc_start: 0.7606 (t) cc_final: 0.6746 (t) REVERT: BY 62 MET cc_start: 0.9276 (mmm) cc_final: 0.9047 (mmp) REVERT: BY 78 VAL cc_start: 0.9191 (t) cc_final: 0.8949 (t) REVERT: BY 95 LYS cc_start: 0.8641 (mmmt) cc_final: 0.8346 (mmmt) REVERT: B3 5 THR cc_start: 0.7862 (p) cc_final: 0.7275 (p) REVERT: B3 83 LEU cc_start: 0.9327 (mm) cc_final: 0.9127 (mm) REVERT: B3 94 GLU cc_start: 0.8565 (pp20) cc_final: 0.7709 (pp20) REVERT: B3 95 LYS cc_start: 0.8472 (mmmt) cc_final: 0.8182 (mmmt) REVERT: B4 95 LYS cc_start: 0.8628 (mmmt) cc_final: 0.8209 (mmmt) REVERT: B5 5 THR cc_start: 0.7392 (t) cc_final: 0.7040 (m) REVERT: B5 69 PHE cc_start: 0.8709 (m-80) cc_final: 0.8394 (m-80) REVERT: B6 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8328 (mmmt) REVERT: CA 5 THR cc_start: 0.7829 (t) cc_final: 0.7618 (p) REVERT: CF 78 VAL cc_start: 0.9284 (t) cc_final: 0.8800 (t) REVERT: CF 94 GLU cc_start: 0.8268 (pm20) cc_final: 0.7849 (pm20) REVERT: CH 78 VAL cc_start: 0.9274 (t) cc_final: 0.8895 (t) REVERT: CI 95 LYS cc_start: 0.8607 (mmmt) cc_final: 0.8006 (mmmt) REVERT: CK 91 ILE cc_start: 0.9492 (mt) cc_final: 0.9233 (mm) REVERT: CK 95 LYS cc_start: 0.8582 (mmmt) cc_final: 0.8335 (mmmt) REVERT: CN 5 THR cc_start: 0.7870 (t) cc_final: 0.7189 (t) REVERT: CN 95 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8382 (mmmt) REVERT: CO 95 LYS cc_start: 0.8161 (mmmt) cc_final: 0.7922 (mmtt) REVERT: CQ 91 ILE cc_start: 0.9552 (mt) cc_final: 0.9283 (mm) REVERT: CQ 95 LYS cc_start: 0.8474 (mmmt) cc_final: 0.8230 (mmmt) REVERT: CR 91 ILE cc_start: 0.9615 (mt) cc_final: 0.9408 (mm) REVERT: CS 91 ILE cc_start: 0.9584 (mt) cc_final: 0.9318 (mm) REVERT: CU 78 VAL cc_start: 0.9223 (t) cc_final: 0.8876 (t) REVERT: CW 94 GLU cc_start: 0.8628 (pp20) cc_final: 0.8422 (pm20) REVERT: CY 91 ILE cc_start: 0.9542 (mt) cc_final: 0.9168 (mm) REVERT: CZ 69 PHE cc_start: 0.8514 (m-80) cc_final: 0.8300 (m-80) REVERT: CZ 91 ILE cc_start: 0.9570 (mt) cc_final: 0.9346 (mm) REVERT: C0 5 THR cc_start: 0.7534 (m) cc_final: 0.7032 (t) REVERT: C2 62 MET cc_start: 0.9209 (mmm) cc_final: 0.9008 (mmm) REVERT: C2 78 VAL cc_start: 0.9309 (t) cc_final: 0.8951 (t) REVERT: C5 31 LEU cc_start: 0.9413 (mm) cc_final: 0.9173 (mm) REVERT: C7 91 ILE cc_start: 0.9525 (mt) cc_final: 0.9241 (mm) REVERT: C8 91 ILE cc_start: 0.9611 (mt) cc_final: 0.9308 (mm) REVERT: C9 91 ILE cc_start: 0.9580 (mt) cc_final: 0.9298 (mm) REVERT: DA 5 THR cc_start: 0.7754 (t) cc_final: 0.6053 (t) REVERT: DA 95 LYS cc_start: 0.8574 (mmmt) cc_final: 0.8281 (mmmt) REVERT: DC 95 LYS cc_start: 0.8466 (mmpt) cc_final: 0.7911 (mmmt) REVERT: DD 69 PHE cc_start: 0.8276 (m-80) cc_final: 0.8007 (m-80) REVERT: DE 91 ILE cc_start: 0.9611 (mt) cc_final: 0.9357 (mm) REVERT: DF 5 THR cc_start: 0.7787 (p) cc_final: 0.7458 (p) REVERT: DG 26 LEU cc_start: 0.9423 (mp) cc_final: 0.9221 (mt) REVERT: DG 34 PHE cc_start: 0.9069 (t80) cc_final: 0.8714 (t80) REVERT: DG 62 MET cc_start: 0.9448 (mmp) cc_final: 0.9159 (mmm) REVERT: DH 5 THR cc_start: 0.7722 (m) cc_final: 0.7070 (p) REVERT: DH 78 VAL cc_start: 0.9209 (t) cc_final: 0.8787 (t) REVERT: DH 95 LYS cc_start: 0.8562 (mmpt) cc_final: 0.7904 (mmmt) REVERT: DJ 78 VAL cc_start: 0.9151 (t) cc_final: 0.8760 (t) REVERT: DJ 95 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8469 (mmmt) REVERT: DL 78 VAL cc_start: 0.9215 (t) cc_final: 0.8795 (t) REVERT: DM 91 ILE cc_start: 0.9510 (mt) cc_final: 0.9223 (mm) REVERT: DQ 26 LEU cc_start: 0.9385 (mp) cc_final: 0.9149 (mt) REVERT: DQ 91 ILE cc_start: 0.9535 (mt) cc_final: 0.9279 (mm) REVERT: DS 34 PHE cc_start: 0.9086 (t80) cc_final: 0.8857 (t80) REVERT: DU 5 THR cc_start: 0.7761 (m) cc_final: 0.7218 (t) REVERT: DW 69 PHE cc_start: 0.8743 (m-80) cc_final: 0.8339 (m-80) REVERT: DW 95 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8366 (mmmt) REVERT: DX 62 MET cc_start: 0.8154 (mmt) cc_final: 0.7881 (mmt) REVERT: DY 78 VAL cc_start: 0.9195 (t) cc_final: 0.8802 (t) REVERT: DZ 62 MET cc_start: 0.9181 (mmm) cc_final: 0.8968 (mtt) REVERT: DZ 91 ILE cc_start: 0.9497 (mt) cc_final: 0.9276 (mm) REVERT: D0 5 THR cc_start: 0.7820 (m) cc_final: 0.5873 (t) REVERT: D2 83 LEU cc_start: 0.9488 (mm) cc_final: 0.9282 (mm) REVERT: D3 95 LYS cc_start: 0.8467 (mmmt) cc_final: 0.8229 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3670 average time/residue: 1.0491 time to fit residues: 6964.7990 Evaluate side-chains 2632 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2632 time to evaluate : 10.916 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 0.9990 chunk 196 optimal weight: 8.9990 chunk 992 optimal weight: 1.9990 chunk 1271 optimal weight: 10.0000 chunk 985 optimal weight: 10.0000 chunk 1466 optimal weight: 8.9990 chunk 972 optimal weight: 0.0470 chunk 1734 optimal weight: 3.9990 chunk 1085 optimal weight: 5.9990 chunk 1057 optimal weight: 20.0000 chunk 800 optimal weight: 5.9990 overall best weight: 2.6086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i 56 HIS i 60 ASN v 56 HIS x 56 HIS AD 56 HIS AD 60 ASN AE 56 HIS AN 56 HIS BS 56 HIS CU 56 HIS C4 56 HIS C9 56 HIS DI 56 HIS DR 56 HIS DR 60 ASN DV 56 HIS DV 60 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8653 moved from start: 0.3185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 140200 Z= 0.226 Angle : 0.700 10.593 191800 Z= 0.349 Chirality : 0.045 0.204 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.042 17.478 19000 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 9.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % 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: 2.88 (0.06), residues: 18400 helix: 2.90 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.09 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISAC 56 PHE 0.030 0.003 PHE 7 68 TYR 0.010 0.001 TYR n 73 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3486 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3486 time to evaluate : 11.080 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 69 PHE cc_start: 0.8553 (m-80) cc_final: 0.8327 (m-80) REVERT: D 5 THR cc_start: 0.7997 (m) cc_final: 0.7433 (t) REVERT: D 69 PHE cc_start: 0.8940 (m-80) cc_final: 0.8583 (m-80) REVERT: E 5 THR cc_start: 0.7527 (t) cc_final: 0.7152 (t) REVERT: E 91 ILE cc_start: 0.9546 (mt) cc_final: 0.9157 (mm) REVERT: E 95 LYS cc_start: 0.8750 (mmtt) cc_final: 0.8446 (tmtt) REVERT: G 5 THR cc_start: 0.7516 (m) cc_final: 0.6960 (t) REVERT: G 73 TYR cc_start: 0.9196 (m-10) cc_final: 0.8067 (t80) REVERT: L 62 MET cc_start: 0.9406 (mmm) cc_final: 0.8990 (mmm) REVERT: L 95 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8521 (mmmt) REVERT: N 5 THR cc_start: 0.7627 (p) cc_final: 0.7319 (p) REVERT: N 94 GLU cc_start: 0.8233 (pp20) cc_final: 0.7327 (pm20) REVERT: O 69 PHE cc_start: 0.8497 (m-80) cc_final: 0.8281 (m-80) REVERT: O 95 LYS cc_start: 0.8688 (mmmt) cc_final: 0.8366 (mmmt) REVERT: S 93 MET cc_start: 0.9070 (tpp) cc_final: 0.8819 (tpp) REVERT: V 62 MET cc_start: 0.9297 (mmp) cc_final: 0.9065 (mmm) REVERT: W 91 ILE cc_start: 0.9558 (mt) cc_final: 0.9341 (mm) REVERT: Z 5 THR cc_start: 0.7728 (t) cc_final: 0.6956 (t) REVERT: 2 91 ILE cc_start: 0.9545 (mt) cc_final: 0.9323 (mm) REVERT: 3 69 PHE cc_start: 0.8590 (m-80) cc_final: 0.8215 (m-80) REVERT: 6 58 LEU cc_start: 0.9213 (mp) cc_final: 0.9011 (mp) REVERT: 6 62 MET cc_start: 0.9326 (mmp) cc_final: 0.9099 (mmp) REVERT: 7 69 PHE cc_start: 0.8420 (m-80) cc_final: 0.8208 (m-80) REVERT: 8 5 THR cc_start: 0.7905 (p) cc_final: 0.7439 (p) REVERT: 8 95 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8451 (mmmt) REVERT: 9 69 PHE cc_start: 0.8584 (m-80) cc_final: 0.8247 (m-80) REVERT: 9 83 LEU cc_start: 0.9379 (mm) cc_final: 0.9131 (mm) REVERT: b 62 MET cc_start: 0.9369 (mmm) cc_final: 0.9158 (mmm) REVERT: b 83 LEU cc_start: 0.9360 (mm) cc_final: 0.9074 (mm) REVERT: c 95 LYS cc_start: 0.8709 (mmmt) cc_final: 0.8469 (mmmt) REVERT: f 78 VAL cc_start: 0.9205 (t) cc_final: 0.8912 (t) REVERT: g 5 THR cc_start: 0.7884 (t) cc_final: 0.7594 (m) REVERT: h 5 THR cc_start: 0.7829 (p) cc_final: 0.6491 (p) REVERT: h 95 LYS cc_start: 0.8587 (mmmt) cc_final: 0.8190 (mmmt) REVERT: n 5 THR cc_start: 0.7676 (t) cc_final: 0.6849 (t) REVERT: n 91 ILE cc_start: 0.9551 (mt) cc_final: 0.9312 (mm) REVERT: n 95 LYS cc_start: 0.8555 (mmmt) cc_final: 0.8241 (mmmt) REVERT: q 69 PHE cc_start: 0.8562 (m-80) cc_final: 0.8330 (m-80) REVERT: r 78 VAL cc_start: 0.9214 (t) cc_final: 0.8843 (t) REVERT: s 69 PHE cc_start: 0.8640 (m-80) cc_final: 0.8320 (m-80) REVERT: z 95 LYS cc_start: 0.8564 (mmmt) cc_final: 0.8161 (mmmt) REVERT: AB 62 MET cc_start: 0.9387 (mmp) cc_final: 0.9136 (mmp) REVERT: AC 91 ILE cc_start: 0.9629 (mt) cc_final: 0.9320 (mm) REVERT: AG 91 ILE cc_start: 0.9619 (mt) cc_final: 0.9273 (mm) REVERT: AH 44 ASN cc_start: 0.9053 (t0) cc_final: 0.8502 (p0) REVERT: AH 83 LEU cc_start: 0.9410 (mm) cc_final: 0.9098 (mm) REVERT: AI 94 GLU cc_start: 0.8834 (pp20) cc_final: 0.8528 (pm20) REVERT: AJ 91 ILE cc_start: 0.9596 (mt) cc_final: 0.9271 (mm) REVERT: AK 5 THR cc_start: 0.7958 (p) cc_final: 0.6622 (p) REVERT: AM 95 LYS cc_start: 0.8724 (mmmt) cc_final: 0.8151 (mmmt) REVERT: AT 69 PHE cc_start: 0.8412 (m-80) cc_final: 0.7852 (m-80) REVERT: AT 91 ILE cc_start: 0.9518 (mt) cc_final: 0.9265 (mm) REVERT: AU 93 MET cc_start: 0.8840 (mmm) cc_final: 0.8313 (mpp) REVERT: AV 91 ILE cc_start: 0.9569 (mt) cc_final: 0.9362 (mm) REVERT: AV 94 GLU cc_start: 0.8891 (tm-30) cc_final: 0.8686 (tm-30) REVERT: AV 95 LYS cc_start: 0.8772 (mmtt) cc_final: 0.8349 (mmmt) REVERT: AX 69 PHE cc_start: 0.8774 (m-80) cc_final: 0.8490 (m-80) REVERT: AY 62 MET cc_start: 0.9296 (mmp) cc_final: 0.8757 (mmp) REVERT: A0 69 PHE cc_start: 0.8430 (m-80) cc_final: 0.8161 (m-80) REVERT: A3 91 ILE cc_start: 0.9561 (mt) cc_final: 0.9256 (mm) REVERT: A4 83 LEU cc_start: 0.9406 (mm) cc_final: 0.9147 (mm) REVERT: A5 95 LYS cc_start: 0.8822 (mmmt) cc_final: 0.8528 (mmmt) REVERT: BA 91 ILE cc_start: 0.9551 (mt) cc_final: 0.9273 (mm) REVERT: A 5 THR cc_start: 0.8173 (p) cc_final: 0.7477 (p) REVERT: A 95 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8424 (mmmt) REVERT: BD 5 THR cc_start: 0.7342 (t) cc_final: 0.6696 (t) REVERT: BD 78 VAL cc_start: 0.9296 (t) cc_final: 0.9029 (t) REVERT: BE 69 PHE cc_start: 0.8387 (m-80) cc_final: 0.8112 (m-80) REVERT: BE 95 LYS cc_start: 0.8756 (mmmt) cc_final: 0.8418 (mmmt) REVERT: BF 78 VAL cc_start: 0.9243 (t) cc_final: 0.8962 (t) REVERT: BH 5 THR cc_start: 0.7618 (m) cc_final: 0.7165 (t) REVERT: BI 69 PHE cc_start: 0.8495 (m-80) cc_final: 0.8102 (m-80) REVERT: BI 93 MET cc_start: 0.8823 (tpp) cc_final: 0.8342 (tpp) REVERT: BJ 5 THR cc_start: 0.7669 (p) cc_final: 0.7442 (p) REVERT: BK 94 GLU cc_start: 0.8198 (pm20) cc_final: 0.7526 (pm20) REVERT: BK 95 LYS cc_start: 0.8689 (mmtt) cc_final: 0.8477 (mmmt) REVERT: BM 91 ILE cc_start: 0.9567 (mt) cc_final: 0.9244 (mm) REVERT: BN 94 GLU cc_start: 0.8898 (pp20) cc_final: 0.8621 (pm20) REVERT: BO 91 ILE cc_start: 0.9549 (mt) cc_final: 0.9232 (mm) REVERT: BT 62 MET cc_start: 0.9298 (mmm) cc_final: 0.8950 (mmm) REVERT: BU 5 THR cc_start: 0.7808 (p) cc_final: 0.6954 (p) REVERT: BU 94 GLU cc_start: 0.9029 (tm-30) cc_final: 0.8687 (tm-30) REVERT: BU 95 LYS cc_start: 0.8573 (mmmt) cc_final: 0.7943 (mmmt) REVERT: BW 34 PHE cc_start: 0.8903 (t80) cc_final: 0.8691 (t80) REVERT: BX 91 ILE cc_start: 0.9585 (mt) cc_final: 0.9317 (mm) REVERT: BY 5 THR cc_start: 0.7626 (t) cc_final: 0.7224 (t) REVERT: BY 95 LYS cc_start: 0.8715 (mmmt) cc_final: 0.8427 (mmmt) REVERT: BZ 69 PHE cc_start: 0.8589 (m-80) cc_final: 0.8337 (m-80) REVERT: B0 62 MET cc_start: 0.9056 (mmt) cc_final: 0.8803 (mmm) REVERT: B2 69 PHE cc_start: 0.8521 (m-80) cc_final: 0.8253 (m-80) REVERT: B3 83 LEU cc_start: 0.9350 (mm) cc_final: 0.9127 (mm) REVERT: B4 95 LYS cc_start: 0.8566 (mmmt) cc_final: 0.8131 (mmmt) REVERT: B5 5 THR cc_start: 0.7411 (t) cc_final: 0.7021 (m) REVERT: B6 95 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8300 (mmmt) REVERT: B8 62 MET cc_start: 0.9450 (mmm) cc_final: 0.9044 (mmm) REVERT: CF 78 VAL cc_start: 0.9280 (t) cc_final: 0.8922 (t) REVERT: CF 95 LYS cc_start: 0.8667 (mmpt) cc_final: 0.8272 (mmmt) REVERT: CG 69 PHE cc_start: 0.8419 (m-80) cc_final: 0.8183 (m-80) REVERT: CH 78 VAL cc_start: 0.9265 (t) cc_final: 0.8897 (t) REVERT: CI 95 LYS cc_start: 0.8176 (mmmt) cc_final: 0.7909 (mmmt) REVERT: CK 91 ILE cc_start: 0.9515 (mt) cc_final: 0.9202 (mm) REVERT: CK 95 LYS cc_start: 0.8651 (mmmt) cc_final: 0.8397 (mmtt) REVERT: CL 62 MET cc_start: 0.9241 (mmm) cc_final: 0.9010 (mmp) REVERT: CL 95 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8313 (mmmt) REVERT: CN 5 THR cc_start: 0.7294 (t) cc_final: 0.7029 (t) REVERT: CN 94 GLU cc_start: 0.8298 (pp20) cc_final: 0.8037 (pm20) REVERT: CN 95 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8191 (mmmt) REVERT: CO 93 MET cc_start: 0.8831 (tpp) cc_final: 0.8482 (tpp) REVERT: CQ 95 LYS cc_start: 0.8527 (mmmt) cc_final: 0.8278 (mmmt) REVERT: CR 5 THR cc_start: 0.7861 (p) cc_final: 0.7596 (p) REVERT: CU 78 VAL cc_start: 0.9196 (t) cc_final: 0.8876 (t) REVERT: CW 94 GLU cc_start: 0.8450 (pp20) cc_final: 0.7174 (pm20) REVERT: CX 34 PHE cc_start: 0.9126 (t80) cc_final: 0.8844 (t80) REVERT: CY 91 ILE cc_start: 0.9567 (mt) cc_final: 0.9216 (mm) REVERT: CY 95 LYS cc_start: 0.8786 (mmmt) cc_final: 0.8403 (mmmt) REVERT: CZ 91 ILE cc_start: 0.9558 (mt) cc_final: 0.9330 (mm) REVERT: C0 5 THR cc_start: 0.7548 (m) cc_final: 0.6990 (t) REVERT: C2 95 LYS cc_start: 0.8534 (mmmt) cc_final: 0.8281 (mmmt) REVERT: C7 91 ILE cc_start: 0.9519 (mt) cc_final: 0.9212 (mm) REVERT: DC 95 LYS cc_start: 0.8443 (mmpt) cc_final: 0.7824 (mmmt) REVERT: DD 31 LEU cc_start: 0.9415 (mm) cc_final: 0.9124 (mm) REVERT: DE 91 ILE cc_start: 0.9614 (mt) cc_final: 0.9352 (mm) REVERT: DH 78 VAL cc_start: 0.9228 (t) cc_final: 0.8843 (t) REVERT: DH 94 GLU cc_start: 0.8429 (pp20) cc_final: 0.7682 (pm20) REVERT: DI 69 PHE cc_start: 0.8425 (m-80) cc_final: 0.8156 (m-80) REVERT: DJ 31 LEU cc_start: 0.9470 (mm) cc_final: 0.9198 (mm) REVERT: DJ 69 PHE cc_start: 0.8321 (m-80) cc_final: 0.8118 (m-80) REVERT: DJ 78 VAL cc_start: 0.9212 (t) cc_final: 0.8834 (t) REVERT: DJ 95 LYS cc_start: 0.8801 (mmmt) cc_final: 0.8522 (mmmt) REVERT: DL 78 VAL cc_start: 0.9232 (t) cc_final: 0.8859 (t) REVERT: DM 91 ILE cc_start: 0.9492 (mt) cc_final: 0.9210 (mm) REVERT: DQ 26 LEU cc_start: 0.9403 (mp) cc_final: 0.9156 (mt) REVERT: DQ 91 ILE cc_start: 0.9541 (mt) cc_final: 0.9314 (mm) REVERT: DR 5 THR cc_start: 0.6974 (t) cc_final: 0.6720 (t) REVERT: DS 34 PHE cc_start: 0.9099 (t80) cc_final: 0.8892 (t80) REVERT: DT 5 THR cc_start: 0.7944 (p) cc_final: 0.7626 (t) REVERT: DT 93 MET cc_start: 0.8975 (mmm) cc_final: 0.8704 (tpp) REVERT: DU 5 THR cc_start: 0.7308 (m) cc_final: 0.6129 (t) REVERT: DU 95 LYS cc_start: 0.8390 (mmmt) cc_final: 0.7912 (mmmt) REVERT: DW 95 LYS cc_start: 0.8659 (mmmt) cc_final: 0.8366 (mmmt) REVERT: DZ 91 ILE cc_start: 0.9517 (mt) cc_final: 0.9293 (mm) REVERT: D0 69 PHE cc_start: 0.8424 (m-80) cc_final: 0.8180 (m-80) REVERT: D1 93 MET cc_start: 0.8830 (tpp) cc_final: 0.8498 (tpp) REVERT: D2 83 LEU cc_start: 0.9486 (mm) cc_final: 0.9283 (mm) REVERT: D3 69 PHE cc_start: 0.8365 (m-80) cc_final: 0.8118 (m-80) REVERT: D3 95 LYS cc_start: 0.8492 (mmmt) cc_final: 0.8149 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3486 average time/residue: 1.0296 time to fit residues: 6482.2998 Evaluate side-chains 2653 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2653 time to evaluate : 10.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 7.9990 chunk 692 optimal weight: 10.0000 chunk 1036 optimal weight: 7.9990 chunk 522 optimal weight: 20.0000 chunk 340 optimal weight: 8.9990 chunk 336 optimal weight: 6.9990 chunk 1102 optimal weight: 6.9990 chunk 1181 optimal weight: 5.9990 chunk 857 optimal weight: 3.9990 chunk 161 optimal weight: 9.9990 chunk 1363 optimal weight: 9.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 56 HIS H 60 ASN K 56 HIS K 60 ASN S 56 HIS h 56 HIS h 60 ASN p 56 HIS p 60 ASN q 56 HIS q 60 ASN r 56 HIS r 60 ASN AC 60 ASN AY 56 HIS A6 56 HIS A6 60 ASN BB 56 HIS BB 60 ASN BL 56 HIS BL 60 ASN B1 56 HIS CE 56 HIS CF 56 HIS CG 56 HIS CQ 56 HIS CQ 60 ASN CT 56 HIS C3 56 HIS C4 60 ASN DG 56 HIS DQ 56 HIS DQ 60 ASN DW 56 HIS DW 60 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8720 moved from start: 0.3213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 140200 Z= 0.324 Angle : 0.744 10.498 191800 Z= 0.386 Chirality : 0.047 0.253 25200 Planarity : 0.006 0.052 23000 Dihedral : 4.184 18.791 19000 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.91 % Favored : 95.09 % Rotamer: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % 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: 2.89 (0.06), residues: 18400 helix: 2.90 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.08 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISC6 56 PHE 0.029 0.003 PHE k 69 TYR 0.014 0.002 TYR r 73 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3048 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3048 time to evaluate : 11.282 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 5 THR cc_start: 0.8124 (m) cc_final: 0.7581 (t) REVERT: E 5 THR cc_start: 0.7909 (t) cc_final: 0.7628 (t) REVERT: E 95 LYS cc_start: 0.8810 (mmtt) cc_final: 0.8521 (tmtt) REVERT: L 62 MET cc_start: 0.9472 (mmm) cc_final: 0.9191 (mmp) REVERT: N 94 GLU cc_start: 0.8413 (pp20) cc_final: 0.7913 (pp20) REVERT: O 95 LYS cc_start: 0.8797 (mmmt) cc_final: 0.8537 (mmmt) REVERT: Q 91 ILE cc_start: 0.9391 (mt) cc_final: 0.9095 (mm) REVERT: S 95 LYS cc_start: 0.8479 (mmmt) cc_final: 0.8252 (mmmt) REVERT: V 58 LEU cc_start: 0.9286 (mp) cc_final: 0.9039 (mp) REVERT: V 62 MET cc_start: 0.9273 (mmp) cc_final: 0.9040 (mmm) REVERT: W 95 LYS cc_start: 0.8654 (mmmt) cc_final: 0.8234 (mmmt) REVERT: 3 95 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8285 (mmmt) REVERT: 6 62 MET cc_start: 0.9334 (mmp) cc_final: 0.9043 (mmp) REVERT: 6 95 LYS cc_start: 0.8740 (mmmt) cc_final: 0.8495 (mmmt) REVERT: 7 5 THR cc_start: 0.7570 (m) cc_final: 0.7316 (t) REVERT: 8 5 THR cc_start: 0.7968 (p) cc_final: 0.7552 (p) REVERT: 8 62 MET cc_start: 0.9441 (mmm) cc_final: 0.9066 (mmm) REVERT: 8 95 LYS cc_start: 0.8841 (mmmt) cc_final: 0.8593 (mmmt) REVERT: 9 94 GLU cc_start: 0.8980 (tm-30) cc_final: 0.8503 (tm-30) REVERT: 9 95 LYS cc_start: 0.8672 (mmmt) cc_final: 0.8344 (mmmt) REVERT: c 95 LYS cc_start: 0.8791 (mmmt) cc_final: 0.8537 (mmmt) REVERT: f 78 VAL cc_start: 0.9268 (t) cc_final: 0.9053 (t) REVERT: f 94 GLU cc_start: 0.8849 (tm-30) cc_final: 0.8603 (tm-30) REVERT: h 5 THR cc_start: 0.7897 (p) cc_final: 0.7013 (p) REVERT: h 95 LYS cc_start: 0.8622 (mmmt) cc_final: 0.8400 (mmmt) REVERT: n 5 THR cc_start: 0.7821 (t) cc_final: 0.7109 (t) REVERT: n 91 ILE cc_start: 0.9572 (mt) cc_final: 0.9271 (mm) REVERT: n 95 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8211 (mmmt) REVERT: p 95 LYS cc_start: 0.8836 (mmmt) cc_final: 0.8591 (mmmt) REVERT: r 78 VAL cc_start: 0.9308 (t) cc_final: 0.9051 (t) REVERT: z 95 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8234 (mmmt) REVERT: AB 62 MET cc_start: 0.9363 (mmp) cc_final: 0.9125 (mmp) REVERT: AC 91 ILE cc_start: 0.9672 (mt) cc_final: 0.9384 (mm) REVERT: AD 95 LYS cc_start: 0.8345 (mmmt) cc_final: 0.7963 (mmmt) REVERT: AG 91 ILE cc_start: 0.9656 (mt) cc_final: 0.9288 (mm) REVERT: AH 44 ASN cc_start: 0.9102 (t0) cc_final: 0.8537 (p0) REVERT: AH 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8756 (tpp) REVERT: AK 8 PHE cc_start: 0.7890 (t80) cc_final: 0.7557 (t80) REVERT: AL 5 THR cc_start: 0.8139 (p) cc_final: 0.7898 (t) REVERT: AM 5 THR cc_start: 0.7786 (m) cc_final: 0.7496 (t) REVERT: AM 95 LYS cc_start: 0.8624 (mmmt) cc_final: 0.8374 (mmmt) REVERT: AS 93 MET cc_start: 0.9127 (tpp) cc_final: 0.8854 (tpp) REVERT: AT 95 LYS cc_start: 0.8402 (mmmt) cc_final: 0.8087 (mmtt) REVERT: AU 93 MET cc_start: 0.8917 (mmm) cc_final: 0.8422 (mpp) REVERT: AU 94 GLU cc_start: 0.8415 (pm20) cc_final: 0.7512 (pm20) REVERT: AV 94 GLU cc_start: 0.8970 (tm-30) cc_final: 0.8682 (tm-30) REVERT: AW 95 LYS cc_start: 0.8841 (mmtt) cc_final: 0.8493 (mmtt) REVERT: AY 62 MET cc_start: 0.9236 (mmp) cc_final: 0.8844 (mmp) REVERT: AZ 95 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8407 (mmtt) REVERT: A0 95 LYS cc_start: 0.8534 (mmmt) cc_final: 0.8092 (mmmt) REVERT: A1 5 THR cc_start: 0.8157 (t) cc_final: 0.7702 (t) REVERT: A3 91 ILE cc_start: 0.9610 (mt) cc_final: 0.9313 (mm) REVERT: A3 95 LYS cc_start: 0.8642 (mmmt) cc_final: 0.8124 (mmmt) REVERT: A5 94 GLU cc_start: 0.9000 (tm-30) cc_final: 0.8738 (tm-30) REVERT: A5 95 LYS cc_start: 0.8842 (mmmt) cc_final: 0.8514 (mmmt) REVERT: A9 5 THR cc_start: 0.7656 (t) cc_final: 0.7176 (t) REVERT: BA 91 ILE cc_start: 0.9595 (mt) cc_final: 0.9308 (mm) REVERT: BB 94 GLU cc_start: 0.8799 (pp20) cc_final: 0.8512 (pm20) REVERT: BC 94 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8241 (tm-30) REVERT: A 62 MET cc_start: 0.9310 (mmp) cc_final: 0.9081 (mmt) REVERT: BD 5 THR cc_start: 0.7547 (t) cc_final: 0.6924 (t) REVERT: BD 62 MET cc_start: 0.9196 (mmm) cc_final: 0.8929 (mmm) REVERT: BE 5 THR cc_start: 0.7909 (m) cc_final: 0.7619 (p) REVERT: BE 94 GLU cc_start: 0.8524 (pp20) cc_final: 0.7903 (pp20) REVERT: BF 62 MET cc_start: 0.9311 (mmp) cc_final: 0.9109 (mmt) REVERT: BF 94 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8383 (tm-30) REVERT: BH 5 THR cc_start: 0.7763 (m) cc_final: 0.7516 (t) REVERT: BJ 5 THR cc_start: 0.7903 (p) cc_final: 0.6719 (p) REVERT: BK 94 GLU cc_start: 0.8375 (pm20) cc_final: 0.7601 (pm20) REVERT: BK 95 LYS cc_start: 0.8827 (mmtt) cc_final: 0.8560 (mmmt) REVERT: BO 91 ILE cc_start: 0.9578 (mt) cc_final: 0.9250 (mm) REVERT: BP 95 LYS cc_start: 0.8675 (mmtt) cc_final: 0.8388 (mmtt) REVERT: BR 95 LYS cc_start: 0.8780 (mmmt) cc_final: 0.8422 (mmmt) REVERT: BT 5 THR cc_start: 0.8071 (p) cc_final: 0.7847 (p) REVERT: BT 62 MET cc_start: 0.9309 (mmm) cc_final: 0.8986 (mmm) REVERT: BU 95 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8335 (mmmt) REVERT: BY 5 THR cc_start: 0.7738 (t) cc_final: 0.7283 (t) REVERT: BY 95 LYS cc_start: 0.8752 (mmmt) cc_final: 0.8544 (mmmt) REVERT: B2 94 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8651 (tm-30) REVERT: B3 94 GLU cc_start: 0.8636 (pp20) cc_final: 0.8416 (pp20) REVERT: B4 69 PHE cc_start: 0.9094 (m-80) cc_final: 0.8881 (m-80) REVERT: B4 95 LYS cc_start: 0.8691 (mmmt) cc_final: 0.8114 (mmmt) REVERT: B6 94 GLU cc_start: 0.8984 (tm-30) cc_final: 0.8776 (tm-30) REVERT: B6 95 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8287 (mmmt) REVERT: B8 62 MET cc_start: 0.9444 (mmm) cc_final: 0.8955 (mmm) REVERT: B9 5 THR cc_start: 0.7786 (p) cc_final: 0.6967 (p) REVERT: B9 69 PHE cc_start: 0.9047 (m-80) cc_final: 0.8765 (m-80) REVERT: B9 94 GLU cc_start: 0.8385 (pp20) cc_final: 0.7724 (pp20) REVERT: B9 95 LYS cc_start: 0.8402 (mmmt) cc_final: 0.7962 (mmmt) REVERT: CC 5 THR cc_start: 0.7793 (m) cc_final: 0.6994 (p) REVERT: CC 94 GLU cc_start: 0.8300 (pm20) cc_final: 0.7347 (pm20) REVERT: CD 91 ILE cc_start: 0.9577 (tp) cc_final: 0.9362 (tp) REVERT: CF 78 VAL cc_start: 0.9313 (t) cc_final: 0.9090 (t) REVERT: CF 95 LYS cc_start: 0.8718 (mmpt) cc_final: 0.8231 (mmmt) REVERT: CG 93 MET cc_start: 0.7854 (mpp) cc_final: 0.7642 (mpp) REVERT: CG 94 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8527 (tm-30) REVERT: CH 95 LYS cc_start: 0.8904 (mmtt) cc_final: 0.8625 (mmmt) REVERT: CI 5 THR cc_start: 0.7712 (t) cc_final: 0.6951 (t) REVERT: CI 95 LYS cc_start: 0.8637 (mmmt) cc_final: 0.8130 (mmmt) REVERT: CK 91 ILE cc_start: 0.9570 (mt) cc_final: 0.9292 (mm) REVERT: CK 95 LYS cc_start: 0.8643 (mmmt) cc_final: 0.8414 (mmmt) REVERT: CL 62 MET cc_start: 0.9278 (mmm) cc_final: 0.9062 (mmp) REVERT: CN 5 THR cc_start: 0.7473 (t) cc_final: 0.7047 (t) REVERT: CN 93 MET cc_start: 0.9089 (tpp) cc_final: 0.8821 (tpp) REVERT: CN 94 GLU cc_start: 0.8361 (pp20) cc_final: 0.8033 (pp20) REVERT: CN 95 LYS cc_start: 0.8700 (mmmt) cc_final: 0.8236 (mmmt) REVERT: CO 93 MET cc_start: 0.8826 (tpp) cc_final: 0.8454 (tpp) REVERT: CP 95 LYS cc_start: 0.8898 (mmtt) cc_final: 0.8661 (mmtt) REVERT: CQ 5 THR cc_start: 0.7748 (t) cc_final: 0.7022 (t) REVERT: CQ 95 LYS cc_start: 0.8609 (mmmt) cc_final: 0.8265 (mmmt) REVERT: CU 78 VAL cc_start: 0.9232 (t) cc_final: 0.8995 (t) REVERT: CW 94 GLU cc_start: 0.8637 (pp20) cc_final: 0.8211 (pm20) REVERT: CY 91 ILE cc_start: 0.9624 (mt) cc_final: 0.9298 (mm) REVERT: CY 95 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8306 (mmmt) REVERT: CZ 91 ILE cc_start: 0.9594 (mt) cc_final: 0.9353 (mm) REVERT: C2 62 MET cc_start: 0.9207 (mmm) cc_final: 0.8879 (mmm) REVERT: C2 78 VAL cc_start: 0.9303 (t) cc_final: 0.9053 (t) REVERT: C2 95 LYS cc_start: 0.8467 (mmmt) cc_final: 0.8207 (mmmt) REVERT: C5 95 LYS cc_start: 0.8431 (mmmt) cc_final: 0.7931 (mmtt) REVERT: C7 91 ILE cc_start: 0.9593 (mt) cc_final: 0.9257 (mm) REVERT: DA 5 THR cc_start: 0.7764 (m) cc_final: 0.7115 (p) REVERT: DA 62 MET cc_start: 0.9331 (mmp) cc_final: 0.9085 (mmt) REVERT: DA 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8832 (tpp) REVERT: DC 95 LYS cc_start: 0.8490 (mmpt) cc_final: 0.7926 (mmmt) REVERT: DD 69 PHE cc_start: 0.8687 (m-80) cc_final: 0.8479 (m-80) REVERT: DD 95 LYS cc_start: 0.8431 (mmmt) cc_final: 0.8109 (mmmt) REVERT: DE 91 ILE cc_start: 0.9632 (mt) cc_final: 0.9346 (mm) REVERT: DH 62 MET cc_start: 0.9213 (mmm) cc_final: 0.9000 (mmm) REVERT: DH 78 VAL cc_start: 0.9248 (t) cc_final: 0.8983 (t) REVERT: DI 69 PHE cc_start: 0.8781 (m-80) cc_final: 0.8374 (m-80) REVERT: DJ 78 VAL cc_start: 0.9218 (t) cc_final: 0.9001 (t) REVERT: DJ 95 LYS cc_start: 0.8814 (mmmt) cc_final: 0.8536 (mmmt) REVERT: DL 78 VAL cc_start: 0.9214 (t) cc_final: 0.8989 (t) REVERT: DM 91 ILE cc_start: 0.9535 (mt) cc_final: 0.9263 (mm) REVERT: DQ 91 ILE cc_start: 0.9564 (mt) cc_final: 0.9311 (mm) REVERT: DR 5 THR cc_start: 0.7710 (t) cc_final: 0.7277 (t) REVERT: DS 5 THR cc_start: 0.8045 (p) cc_final: 0.7331 (p) REVERT: DT 93 MET cc_start: 0.8865 (mmm) cc_final: 0.8631 (mpp) REVERT: DU 5 THR cc_start: 0.7459 (m) cc_final: 0.6272 (t) REVERT: DU 95 LYS cc_start: 0.8423 (mmmt) cc_final: 0.7944 (mmmt) REVERT: DW 95 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8426 (mmmt) REVERT: D0 5 THR cc_start: 0.8036 (p) cc_final: 0.7830 (p) REVERT: D3 95 LYS cc_start: 0.8483 (mmmt) cc_final: 0.8140 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3048 average time/residue: 1.0531 time to fit residues: 5774.3029 Evaluate side-chains 2449 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2449 time to evaluate : 13.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 5.9990 chunk 1662 optimal weight: 7.9990 chunk 1516 optimal weight: 30.0000 chunk 1616 optimal weight: 4.9990 chunk 1661 optimal weight: 6.9990 chunk 973 optimal weight: 2.9990 chunk 704 optimal weight: 1.9990 chunk 1269 optimal weight: 0.8980 chunk 496 optimal weight: 7.9990 chunk 1460 optimal weight: 3.9990 chunk 1529 optimal weight: 4.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 56 HIS BB 56 HIS BY 60 ASN CL 60 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8692 moved from start: 0.3329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 140200 Z= 0.242 Angle : 0.735 11.779 191800 Z= 0.364 Chirality : 0.046 0.211 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.137 25.998 19000 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 10.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 0.00 % Allowed : 1.01 % Favored : 98.99 % 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: 2.78 (0.06), residues: 18400 helix: 2.81 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.01 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS J 56 PHE 0.027 0.002 PHE 7 68 TYR 0.011 0.001 TYR L 73 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3196 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3196 time to evaluate : 11.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 62 MET cc_start: 0.9391 (mmp) cc_final: 0.9185 (mmp) REVERT: D 5 THR cc_start: 0.8050 (m) cc_final: 0.7564 (t) REVERT: E 95 LYS cc_start: 0.8770 (mmtt) cc_final: 0.8489 (tmtt) REVERT: L 62 MET cc_start: 0.9417 (mmm) cc_final: 0.8944 (mmm) REVERT: O 94 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8829 (tm-30) REVERT: R 31 LEU cc_start: 0.9412 (mm) cc_final: 0.8948 (mm) REVERT: T 95 LYS cc_start: 0.8604 (mmmt) cc_final: 0.8335 (mmmt) REVERT: V 62 MET cc_start: 0.9206 (mmp) cc_final: 0.8974 (mmm) REVERT: W 69 PHE cc_start: 0.8940 (m-80) cc_final: 0.8478 (m-80) REVERT: W 95 LYS cc_start: 0.8644 (mmmt) cc_final: 0.8311 (mmmt) REVERT: 3 95 LYS cc_start: 0.8487 (mmmt) cc_final: 0.8238 (mmmt) REVERT: 6 62 MET cc_start: 0.9271 (mmp) cc_final: 0.9045 (mmp) REVERT: 6 94 GLU cc_start: 0.8950 (pp20) cc_final: 0.8632 (pm20) REVERT: 8 5 THR cc_start: 0.7915 (p) cc_final: 0.7472 (p) REVERT: 8 95 LYS cc_start: 0.8784 (mmmt) cc_final: 0.8516 (mmmt) REVERT: a 95 LYS cc_start: 0.8818 (mmmt) cc_final: 0.8544 (mmmt) REVERT: c 69 PHE cc_start: 0.8720 (m-80) cc_final: 0.8475 (m-80) REVERT: c 95 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8436 (mmmt) REVERT: e 94 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8791 (tm-30) REVERT: e 95 LYS cc_start: 0.8815 (mmmt) cc_final: 0.8501 (mmmt) REVERT: f 78 VAL cc_start: 0.9222 (t) cc_final: 0.8959 (t) REVERT: f 94 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8544 (tm-30) REVERT: h 5 THR cc_start: 0.7884 (p) cc_final: 0.7111 (p) REVERT: h 95 LYS cc_start: 0.8679 (mmmt) cc_final: 0.8458 (mmmt) REVERT: m 62 MET cc_start: 0.9356 (mmp) cc_final: 0.9124 (mmm) REVERT: n 5 THR cc_start: 0.7643 (t) cc_final: 0.6771 (t) REVERT: n 91 ILE cc_start: 0.9565 (mt) cc_final: 0.9278 (mm) REVERT: n 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8191 (mmmt) REVERT: z 95 LYS cc_start: 0.8634 (mmmt) cc_final: 0.8206 (mmmt) REVERT: AC 62 MET cc_start: 0.9151 (mmm) cc_final: 0.8926 (mmm) REVERT: AC 91 ILE cc_start: 0.9652 (mt) cc_final: 0.9389 (mm) REVERT: AD 95 LYS cc_start: 0.8266 (mmmt) cc_final: 0.7839 (mmmt) REVERT: AF 95 LYS cc_start: 0.8766 (mmtt) cc_final: 0.8511 (mmtt) REVERT: AG 5 THR cc_start: 0.7418 (t) cc_final: 0.7005 (t) REVERT: AG 69 PHE cc_start: 0.8552 (m-80) cc_final: 0.8040 (m-80) REVERT: AG 91 ILE cc_start: 0.9648 (mt) cc_final: 0.9246 (mm) REVERT: AH 44 ASN cc_start: 0.9132 (t0) cc_final: 0.8550 (p0) REVERT: AH 93 MET cc_start: 0.8985 (tpp) cc_final: 0.8618 (tpp) REVERT: AK 8 PHE cc_start: 0.7771 (t80) cc_final: 0.7449 (t80) REVERT: AL 69 PHE cc_start: 0.8668 (m-80) cc_final: 0.8226 (m-80) REVERT: AM 5 THR cc_start: 0.7617 (m) cc_final: 0.7229 (t) REVERT: AM 94 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8703 (tm-30) REVERT: AM 95 LYS cc_start: 0.8585 (mmmt) cc_final: 0.8371 (mmmt) REVERT: AO 94 GLU cc_start: 0.8088 (pm20) cc_final: 0.7737 (pm20) REVERT: AO 95 LYS cc_start: 0.8644 (mmmt) cc_final: 0.8139 (mmmt) REVERT: AU 93 MET cc_start: 0.8860 (mmm) cc_final: 0.8409 (mpp) REVERT: AV 94 GLU cc_start: 0.8850 (tm-30) cc_final: 0.8568 (tm-30) REVERT: AW 95 LYS cc_start: 0.8775 (mmtt) cc_final: 0.8341 (mmtt) REVERT: AY 62 MET cc_start: 0.9242 (mmp) cc_final: 0.8717 (mmp) REVERT: AZ 93 MET cc_start: 0.8971 (tpp) cc_final: 0.8767 (tpp) REVERT: AZ 94 GLU cc_start: 0.8746 (tm-30) cc_final: 0.8541 (tm-30) REVERT: AZ 95 LYS cc_start: 0.8592 (mmmt) cc_final: 0.8269 (mmtt) REVERT: A2 62 MET cc_start: 0.9202 (mmp) cc_final: 0.8965 (mmt) REVERT: A3 91 ILE cc_start: 0.9553 (mt) cc_final: 0.9246 (mm) REVERT: A3 95 LYS cc_start: 0.8575 (mmmt) cc_final: 0.8152 (mmmt) REVERT: A5 94 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8667 (tm-30) REVERT: A5 95 LYS cc_start: 0.8804 (mmmt) cc_final: 0.8480 (mmmt) REVERT: BA 91 ILE cc_start: 0.9567 (mt) cc_final: 0.9287 (mm) REVERT: BB 94 GLU cc_start: 0.8689 (pp20) cc_final: 0.8444 (pm20) REVERT: BD 5 THR cc_start: 0.7487 (t) cc_final: 0.6846 (t) REVERT: BD 62 MET cc_start: 0.9165 (mmm) cc_final: 0.8916 (mmm) REVERT: BF 8 PHE cc_start: 0.7808 (t80) cc_final: 0.7585 (t80) REVERT: BG 69 PHE cc_start: 0.8603 (m-80) cc_final: 0.8177 (m-80) REVERT: BH 5 THR cc_start: 0.7690 (m) cc_final: 0.7479 (t) REVERT: BN 62 MET cc_start: 0.9228 (mmm) cc_final: 0.9010 (mmp) REVERT: BO 91 ILE cc_start: 0.9537 (mt) cc_final: 0.9172 (mm) REVERT: BQ 94 GLU cc_start: 0.8831 (tm-30) cc_final: 0.8516 (tm-30) REVERT: BR 95 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8369 (mmmt) REVERT: BT 62 MET cc_start: 0.9307 (mmm) cc_final: 0.8989 (mmm) REVERT: BU 5 THR cc_start: 0.7891 (p) cc_final: 0.7255 (p) REVERT: BU 94 GLU cc_start: 0.9002 (tm-30) cc_final: 0.8344 (tm-30) REVERT: BU 95 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8138 (mmmt) REVERT: BY 5 THR cc_start: 0.7623 (t) cc_final: 0.7212 (t) REVERT: BY 95 LYS cc_start: 0.8747 (mmmt) cc_final: 0.8464 (mmmt) REVERT: B2 94 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8480 (tm-30) REVERT: B3 83 LEU cc_start: 0.9438 (mm) cc_final: 0.9169 (mm) REVERT: B4 95 LYS cc_start: 0.8623 (mmmt) cc_final: 0.8131 (mmmt) REVERT: B6 95 LYS cc_start: 0.8750 (mmmt) cc_final: 0.8342 (mmmt) REVERT: B7 94 GLU cc_start: 0.8178 (pp20) cc_final: 0.7899 (pp20) REVERT: B9 5 THR cc_start: 0.7694 (p) cc_final: 0.7385 (p) REVERT: CB 69 PHE cc_start: 0.8596 (m-80) cc_final: 0.8232 (m-80) REVERT: CF 62 MET cc_start: 0.9205 (mmm) cc_final: 0.8995 (mmm) REVERT: CF 78 VAL cc_start: 0.9312 (t) cc_final: 0.9003 (t) REVERT: CG 5 THR cc_start: 0.7393 (m) cc_final: 0.6785 (t) REVERT: CG 93 MET cc_start: 0.7815 (mpp) cc_final: 0.7602 (mpp) REVERT: CG 94 GLU cc_start: 0.8664 (tm-30) cc_final: 0.8355 (tm-30) REVERT: CG 95 LYS cc_start: 0.8779 (tptt) cc_final: 0.8443 (mmtm) REVERT: CH 95 LYS cc_start: 0.8755 (mmtt) cc_final: 0.8534 (mmmt) REVERT: CI 95 LYS cc_start: 0.8637 (mmmt) cc_final: 0.8207 (mmmt) REVERT: CK 22 VAL cc_start: 0.9711 (p) cc_final: 0.9494 (p) REVERT: CK 26 LEU cc_start: 0.9397 (mt) cc_final: 0.9189 (mp) REVERT: CK 91 ILE cc_start: 0.9578 (mt) cc_final: 0.9265 (mm) REVERT: CK 95 LYS cc_start: 0.8622 (mmmt) cc_final: 0.8409 (mmtt) REVERT: CL 62 MET cc_start: 0.9208 (mmm) cc_final: 0.8978 (mmp) REVERT: CM 95 LYS cc_start: 0.8501 (mmmt) cc_final: 0.8199 (mmmt) REVERT: CN 5 THR cc_start: 0.7190 (t) cc_final: 0.6779 (t) REVERT: CN 93 MET cc_start: 0.9036 (tpp) cc_final: 0.8814 (tpp) REVERT: CN 94 GLU cc_start: 0.8246 (pp20) cc_final: 0.7870 (pp20) REVERT: CN 95 LYS cc_start: 0.8664 (mmmt) cc_final: 0.8188 (mmmt) REVERT: CO 93 MET cc_start: 0.8826 (tpp) cc_final: 0.8420 (tpp) REVERT: CP 95 LYS cc_start: 0.8867 (mmtt) cc_final: 0.8549 (mmtt) REVERT: CQ 5 THR cc_start: 0.7669 (t) cc_final: 0.6829 (t) REVERT: CQ 95 LYS cc_start: 0.8540 (mmmt) cc_final: 0.8258 (mmmt) REVERT: CS 94 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8464 (tm-30) REVERT: CS 95 LYS cc_start: 0.8451 (mmmt) cc_final: 0.7966 (mmtt) REVERT: CU 78 VAL cc_start: 0.9188 (t) cc_final: 0.8962 (t) REVERT: CV 34 PHE cc_start: 0.9081 (t80) cc_final: 0.8878 (t80) REVERT: CY 91 ILE cc_start: 0.9608 (mt) cc_final: 0.9290 (mm) REVERT: CY 95 LYS cc_start: 0.8781 (mmmt) cc_final: 0.8285 (mmmt) REVERT: C0 5 THR cc_start: 0.7865 (t) cc_final: 0.7466 (m) REVERT: C2 62 MET cc_start: 0.9171 (mmm) cc_final: 0.8887 (mmm) REVERT: C2 78 VAL cc_start: 0.9297 (t) cc_final: 0.9048 (t) REVERT: C3 94 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8793 (tm-30) REVERT: C4 8 PHE cc_start: 0.7831 (t80) cc_final: 0.7566 (t80) REVERT: C7 91 ILE cc_start: 0.9559 (mt) cc_final: 0.9221 (mm) REVERT: DA 93 MET cc_start: 0.9046 (tpp) cc_final: 0.8836 (tpp) REVERT: DC 34 PHE cc_start: 0.8934 (t80) cc_final: 0.8722 (t80) REVERT: DC 95 LYS cc_start: 0.8343 (mmpt) cc_final: 0.7705 (mmmt) REVERT: DD 31 LEU cc_start: 0.9416 (mm) cc_final: 0.9088 (mm) REVERT: DD 95 LYS cc_start: 0.8470 (mmmt) cc_final: 0.8019 (mmmt) REVERT: DH 62 MET cc_start: 0.9227 (mmm) cc_final: 0.9023 (mmm) REVERT: DH 78 VAL cc_start: 0.9233 (t) cc_final: 0.8998 (t) REVERT: DJ 94 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8823 (tm-30) REVERT: DJ 95 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8572 (mmmt) REVERT: DL 94 GLU cc_start: 0.8790 (tm-30) cc_final: 0.8564 (tm-30) REVERT: DM 91 ILE cc_start: 0.9531 (mt) cc_final: 0.9203 (mm) REVERT: DM 93 MET cc_start: 0.8997 (tpp) cc_final: 0.8744 (tpp) REVERT: DQ 91 ILE cc_start: 0.9537 (mt) cc_final: 0.9259 (mm) REVERT: DT 93 MET cc_start: 0.8841 (mmm) cc_final: 0.8627 (mpp) REVERT: DU 5 THR cc_start: 0.7502 (m) cc_final: 0.6377 (t) REVERT: DU 95 LYS cc_start: 0.8457 (mmmt) cc_final: 0.8180 (mmmt) REVERT: DW 95 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8392 (mmmt) REVERT: DZ 69 PHE cc_start: 0.8051 (m-80) cc_final: 0.7769 (m-80) REVERT: D0 69 PHE cc_start: 0.8410 (m-80) cc_final: 0.8100 (m-80) REVERT: D3 95 LYS cc_start: 0.8465 (mmmt) cc_final: 0.8081 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3196 average time/residue: 1.0456 time to fit residues: 6011.5462 Evaluate side-chains 2506 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2506 time to evaluate : 10.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 0.0770 chunk 1061 optimal weight: 0.9990 chunk 1709 optimal weight: 6.9990 chunk 1043 optimal weight: 0.8980 chunk 811 optimal weight: 2.9990 chunk 1188 optimal weight: 9.9990 chunk 1793 optimal weight: 5.9990 chunk 1650 optimal weight: 5.9990 chunk 1427 optimal weight: 0.2980 chunk 148 optimal weight: 4.9990 chunk 1103 optimal weight: 6.9990 overall best weight: 1.0542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AJ 56 HIS AJ 60 ASN BB 60 ASN BL 56 HIS BY 56 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8660 moved from start: 0.3456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 140200 Z= 0.224 Angle : 0.745 12.717 191800 Z= 0.362 Chirality : 0.046 0.206 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.116 18.151 19000 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % 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: 2.70 (0.06), residues: 18400 helix: 2.77 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.10 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISDV 56 PHE 0.033 0.003 PHE 8 68 TYR 0.008 0.000 TYRD1 73 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3298 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3298 time to evaluate : 11.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 5 THR cc_start: 0.7999 (m) cc_final: 0.7528 (t) REVERT: E 95 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8287 (tmtt) REVERT: G 5 THR cc_start: 0.7747 (m) cc_final: 0.7536 (t) REVERT: L 62 MET cc_start: 0.9413 (mmm) cc_final: 0.9008 (mmm) REVERT: O 62 MET cc_start: 0.9374 (mmp) cc_final: 0.8982 (mmm) REVERT: O 95 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8253 (mmmt) REVERT: P 95 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8532 (mmmt) REVERT: Q 62 MET cc_start: 0.9169 (mmm) cc_final: 0.8960 (mmp) REVERT: R 93 MET cc_start: 0.9067 (tpp) cc_final: 0.8853 (tpp) REVERT: T 95 LYS cc_start: 0.8567 (mmmt) cc_final: 0.8276 (mmmt) REVERT: V 58 LEU cc_start: 0.9197 (mp) cc_final: 0.8871 (mp) REVERT: V 62 MET cc_start: 0.9210 (mmp) cc_final: 0.8961 (mmm) REVERT: W 95 LYS cc_start: 0.8630 (mmmt) cc_final: 0.8286 (mmmt) REVERT: 3 95 LYS cc_start: 0.8441 (mmmt) cc_final: 0.8218 (mmmt) REVERT: 6 62 MET cc_start: 0.9282 (mmp) cc_final: 0.9042 (mmp) REVERT: 8 95 LYS cc_start: 0.8679 (mmmt) cc_final: 0.8461 (mmmt) REVERT: c 5 THR cc_start: 0.7600 (t) cc_final: 0.7362 (m) REVERT: f 69 PHE cc_start: 0.8464 (m-80) cc_final: 0.8023 (m-80) REVERT: f 78 VAL cc_start: 0.9246 (t) cc_final: 0.8956 (t) REVERT: g 62 MET cc_start: 0.9275 (mmm) cc_final: 0.9065 (mmp) REVERT: h 5 THR cc_start: 0.7867 (p) cc_final: 0.6624 (p) REVERT: h 95 LYS cc_start: 0.8607 (mmmt) cc_final: 0.8368 (mmmt) REVERT: m 62 MET cc_start: 0.9406 (mmp) cc_final: 0.8829 (mmp) REVERT: n 91 ILE cc_start: 0.9554 (mt) cc_final: 0.9268 (mm) REVERT: n 95 LYS cc_start: 0.8793 (mmmt) cc_final: 0.8243 (mmmt) REVERT: x 5 THR cc_start: 0.7356 (t) cc_final: 0.6936 (p) REVERT: x 95 LYS cc_start: 0.8700 (mmmt) cc_final: 0.7842 (mmmt) REVERT: z 95 LYS cc_start: 0.8559 (mmmt) cc_final: 0.8141 (mmmt) REVERT: AD 95 LYS cc_start: 0.8441 (mmmt) cc_final: 0.8007 (mmmt) REVERT: AG 69 PHE cc_start: 0.8467 (m-80) cc_final: 0.7961 (m-80) REVERT: AG 91 ILE cc_start: 0.9624 (mt) cc_final: 0.9234 (mm) REVERT: AH 44 ASN cc_start: 0.9105 (t0) cc_final: 0.8511 (p0) REVERT: AH 93 MET cc_start: 0.9053 (tpp) cc_final: 0.8644 (tpp) REVERT: AI 94 GLU cc_start: 0.8758 (pp20) cc_final: 0.8496 (pm20) REVERT: AK 8 PHE cc_start: 0.7688 (t80) cc_final: 0.7381 (t80) REVERT: AL 69 PHE cc_start: 0.8493 (m-80) cc_final: 0.8015 (m-80) REVERT: AM 62 MET cc_start: 0.9212 (mmm) cc_final: 0.8988 (mmm) REVERT: AO 95 LYS cc_start: 0.8586 (mmmt) cc_final: 0.8237 (mmmt) REVERT: AR 62 MET cc_start: 0.9115 (mmt) cc_final: 0.8902 (mmm) REVERT: AR 69 PHE cc_start: 0.8408 (m-80) cc_final: 0.7996 (m-80) REVERT: AU 93 MET cc_start: 0.8782 (mmm) cc_final: 0.8410 (mpp) REVERT: AU 95 LYS cc_start: 0.8590 (mmmt) cc_final: 0.8200 (mmmt) REVERT: AV 94 GLU cc_start: 0.8827 (tm-30) cc_final: 0.8519 (tm-30) REVERT: AW 95 LYS cc_start: 0.8790 (mmtt) cc_final: 0.8334 (mmtt) REVERT: AY 62 MET cc_start: 0.9215 (mmp) cc_final: 0.8665 (mmp) REVERT: AY 95 LYS cc_start: 0.8830 (mmtt) cc_final: 0.8592 (mmmt) REVERT: A3 91 ILE cc_start: 0.9539 (mt) cc_final: 0.9296 (mm) REVERT: A3 95 LYS cc_start: 0.8413 (mmmt) cc_final: 0.8102 (mmmt) REVERT: BA 91 ILE cc_start: 0.9539 (mt) cc_final: 0.9249 (mm) REVERT: A 5 THR cc_start: 0.8052 (p) cc_final: 0.7479 (p) REVERT: A 95 LYS cc_start: 0.8666 (mmmt) cc_final: 0.8231 (mmmt) REVERT: BD 5 THR cc_start: 0.7503 (t) cc_final: 0.6871 (t) REVERT: BD 62 MET cc_start: 0.9164 (mmm) cc_final: 0.8920 (mmm) REVERT: BD 69 PHE cc_start: 0.8609 (m-80) cc_final: 0.8378 (m-80) REVERT: BF 8 PHE cc_start: 0.7796 (t80) cc_final: 0.7579 (t80) REVERT: BF 69 PHE cc_start: 0.8501 (m-80) cc_final: 0.8184 (m-80) REVERT: BH 5 THR cc_start: 0.7575 (m) cc_final: 0.7289 (t) REVERT: BN 62 MET cc_start: 0.9219 (mmm) cc_final: 0.9010 (mmp) REVERT: BO 91 ILE cc_start: 0.9529 (mt) cc_final: 0.9143 (mm) REVERT: BR 95 LYS cc_start: 0.8595 (mmmt) cc_final: 0.8304 (mmmt) REVERT: BT 62 MET cc_start: 0.9323 (mmm) cc_final: 0.8986 (mmm) REVERT: BU 5 THR cc_start: 0.7926 (p) cc_final: 0.7155 (p) REVERT: BU 94 GLU cc_start: 0.8917 (tm-30) cc_final: 0.8347 (tm-30) REVERT: BU 95 LYS cc_start: 0.8648 (mmmt) cc_final: 0.8120 (mmmt) REVERT: B3 5 THR cc_start: 0.7768 (p) cc_final: 0.7221 (p) REVERT: B3 83 LEU cc_start: 0.9410 (mm) cc_final: 0.9149 (mm) REVERT: B3 94 GLU cc_start: 0.8384 (pp20) cc_final: 0.7877 (pp20) REVERT: B4 95 LYS cc_start: 0.8573 (mmmt) cc_final: 0.7988 (mmmt) REVERT: CF 62 MET cc_start: 0.9195 (mmm) cc_final: 0.8986 (mmm) REVERT: CF 69 PHE cc_start: 0.8337 (m-80) cc_final: 0.8008 (m-80) REVERT: CF 78 VAL cc_start: 0.9305 (t) cc_final: 0.8944 (t) REVERT: CF 95 LYS cc_start: 0.8726 (mmmt) cc_final: 0.8446 (mmmt) REVERT: CG 5 THR cc_start: 0.7377 (m) cc_final: 0.6770 (t) REVERT: CG 93 MET cc_start: 0.7715 (mpp) cc_final: 0.7454 (mpp) REVERT: CG 94 GLU cc_start: 0.8676 (tm-30) cc_final: 0.8404 (tm-30) REVERT: CG 95 LYS cc_start: 0.8771 (tptt) cc_final: 0.8500 (mmtm) REVERT: CI 5 THR cc_start: 0.7619 (t) cc_final: 0.6866 (t) REVERT: CI 95 LYS cc_start: 0.8582 (mmmt) cc_final: 0.8159 (mmmt) REVERT: CK 91 ILE cc_start: 0.9550 (mt) cc_final: 0.9239 (mm) REVERT: CK 95 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8444 (mmtt) REVERT: CL 62 MET cc_start: 0.9190 (mmm) cc_final: 0.8982 (mmp) REVERT: CL 69 PHE cc_start: 0.8178 (m-80) cc_final: 0.7847 (m-80) REVERT: CM 31 LEU cc_start: 0.9477 (mm) cc_final: 0.9075 (mm) REVERT: CN 93 MET cc_start: 0.9003 (tpp) cc_final: 0.8803 (tpp) REVERT: CO 93 MET cc_start: 0.8875 (tpp) cc_final: 0.8444 (tpp) REVERT: CP 94 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8620 (tm-30) REVERT: CP 95 LYS cc_start: 0.8824 (mmtt) cc_final: 0.8479 (mmtt) REVERT: CQ 5 THR cc_start: 0.7732 (t) cc_final: 0.6931 (t) REVERT: CQ 95 LYS cc_start: 0.8538 (mmmt) cc_final: 0.8278 (mmmt) REVERT: CU 78 VAL cc_start: 0.9224 (t) cc_final: 0.8977 (t) REVERT: CW 5 THR cc_start: 0.7868 (p) cc_final: 0.7624 (t) REVERT: CW 94 GLU cc_start: 0.8377 (pm20) cc_final: 0.8137 (pm20) REVERT: CY 91 ILE cc_start: 0.9607 (mt) cc_final: 0.9269 (mm) REVERT: CY 95 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8261 (mmmt) REVERT: C2 62 MET cc_start: 0.9173 (mmm) cc_final: 0.8899 (mmm) REVERT: C3 94 GLU cc_start: 0.8966 (tm-30) cc_final: 0.8765 (tm-30) REVERT: C4 8 PHE cc_start: 0.7811 (t80) cc_final: 0.7546 (t80) REVERT: C6 31 LEU cc_start: 0.9436 (mm) cc_final: 0.9152 (mm) REVERT: C6 95 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8430 (mmmt) REVERT: C7 91 ILE cc_start: 0.9544 (mt) cc_final: 0.9215 (mm) REVERT: DC 34 PHE cc_start: 0.8902 (t80) cc_final: 0.8670 (t80) REVERT: DD 31 LEU cc_start: 0.9395 (mm) cc_final: 0.9107 (mm) REVERT: DD 95 LYS cc_start: 0.8467 (mmmt) cc_final: 0.8042 (mmmt) REVERT: DE 34 PHE cc_start: 0.8963 (t80) cc_final: 0.8679 (t80) REVERT: DF 69 PHE cc_start: 0.8478 (m-80) cc_final: 0.8104 (m-80) REVERT: DH 78 VAL cc_start: 0.9259 (t) cc_final: 0.8944 (t) REVERT: DH 95 LYS cc_start: 0.8630 (mmmt) cc_final: 0.8236 (mmmt) REVERT: DJ 62 MET cc_start: 0.9143 (mmt) cc_final: 0.8898 (mmm) REVERT: DJ 78 VAL cc_start: 0.9233 (t) cc_final: 0.8953 (t) REVERT: DJ 95 LYS cc_start: 0.8833 (mmmt) cc_final: 0.8572 (mmmt) REVERT: DM 62 MET cc_start: 0.9176 (mmm) cc_final: 0.8974 (mmp) REVERT: DM 91 ILE cc_start: 0.9509 (mt) cc_final: 0.9258 (mm) REVERT: DT 69 PHE cc_start: 0.8414 (m-80) cc_final: 0.7988 (m-80) REVERT: DU 5 THR cc_start: 0.7446 (m) cc_final: 0.6057 (t) REVERT: DU 95 LYS cc_start: 0.8466 (mmmt) cc_final: 0.8098 (mmmt) REVERT: DW 95 LYS cc_start: 0.8690 (mmmt) cc_final: 0.8425 (mmmt) REVERT: DX 69 PHE cc_start: 0.8331 (m-80) cc_final: 0.7932 (m-80) REVERT: DY 69 PHE cc_start: 0.8360 (m-80) cc_final: 0.8108 (m-80) REVERT: DZ 69 PHE cc_start: 0.7825 (m-80) cc_final: 0.7601 (m-80) REVERT: D0 69 PHE cc_start: 0.8277 (m-80) cc_final: 0.7939 (m-80) REVERT: D1 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8591 (tpp) REVERT: D2 69 PHE cc_start: 0.7981 (m-80) cc_final: 0.7667 (m-80) REVERT: D2 93 MET cc_start: 0.8953 (tpp) cc_final: 0.8702 (tpp) REVERT: D3 26 LEU cc_start: 0.9491 (mt) cc_final: 0.9289 (mt) REVERT: D3 95 LYS cc_start: 0.8470 (mmmt) cc_final: 0.8035 (mmmt) outliers start: 0 outliers final: 0 residues processed: 3298 average time/residue: 1.0531 time to fit residues: 6247.3740 Evaluate side-chains 2502 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2502 time to evaluate : 11.073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.9990 chunk 1134 optimal weight: 5.9990 chunk 1521 optimal weight: 8.9990 chunk 437 optimal weight: 2.9990 chunk 1316 optimal weight: 6.9990 chunk 210 optimal weight: 9.9990 chunk 396 optimal weight: 0.0570 chunk 1430 optimal weight: 10.0000 chunk 598 optimal weight: 7.9990 chunk 1468 optimal weight: 6.9990 chunk 181 optimal weight: 0.9990 overall best weight: 2.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 56 HIS l 56 HIS BL 60 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3014 r_free = 0.3014 target = 0.044934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.2744 r_free = 0.2744 target = 0.036863 restraints weight = 796335.180| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2787 r_free = 0.2787 target = 0.038081 restraints weight = 451092.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.2817 r_free = 0.2817 target = 0.038976 restraints weight = 305973.659| |-----------------------------------------------------------------------------| r_work (final): 0.2818 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.3530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 140200 Z= 0.229 Angle : 0.738 11.767 191800 Z= 0.362 Chirality : 0.046 0.237 25200 Planarity : 0.006 0.052 23000 Dihedral : 4.086 19.940 19000 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 0.00 % Allowed : 0.54 % Favored : 99.46 % 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: 2.70 (0.06), residues: 18400 helix: 2.76 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.08 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 56 PHE 0.031 0.003 PHEBJ 69 TYR 0.009 0.001 TYRDL 73 =============================================================================== Job complete usr+sys time: 76652.35 seconds wall clock time: 1314 minutes 44.54 seconds (78884.54 seconds total)