Starting phenix.real_space_refine on Sun Mar 17 16:29:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rog_24594/03_2024/7rog_24594.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.028 sd= 0.114 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: 0.30s 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: 49.98, per 1000 atoms: 0.36 Number of scatterers: 137200 At special positions: 0 Unit cell: (328.9, 328.9, 179.3, 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: 44.56 Conformation dependent library (CDL) restraints added in 18.2 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: 6.54 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: 4.044A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL A 82 " --> pdb=" O VAL A 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL B 82 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL C 82 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL D 82 " --> pdb=" O VAL D 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL E 82 " --> pdb=" O VAL E 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL F 82 " --> pdb=" O VAL F 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL G 82 " --> pdb=" O VAL G 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL H 82 " --> pdb=" O VAL H 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL I 82 " --> pdb=" O VAL I 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL J 82 " --> pdb=" O VAL J 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL K 82 " --> pdb=" O VAL K 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL L 82 " --> pdb=" O VAL L 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL M 82 " --> pdb=" O VAL M 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL N 82 " --> pdb=" O VAL N 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL P 82 " --> pdb=" O VAL P 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL Q 82 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL R 82 " --> pdb=" O VAL R 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL S 82 " --> pdb=" O VAL S 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.045A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL T 82 " --> pdb=" O VAL T 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL U 82 " --> pdb=" O VAL U 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL V 82 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL W 82 " --> pdb=" O VAL W 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL X 82 " --> pdb=" O VAL X 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL Y 82 " --> pdb=" O VAL Y 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL Z 82 " --> pdb=" O VAL Z 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 1 82 " --> pdb=" O VAL 1 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 2 82 " --> pdb=" O VAL 2 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL 3 82 " --> pdb=" O VAL 3 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 4 82 " --> pdb=" O VAL 4 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL 5 82 " --> pdb=" O VAL 5 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL 6 82 " --> pdb=" O VAL 6 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 8 82 " --> pdb=" O VAL 8 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.045A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL 9 82 " --> pdb=" O VAL 9 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL b 82 " --> pdb=" O VAL b 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL c 82 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL d 82 " --> pdb=" O VAL d 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL e 82 " --> pdb=" O VAL e 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL f 82 " --> pdb=" O VAL f 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL g 82 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL h 82 " --> pdb=" O VAL h 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL i 82 " --> pdb=" O VAL i 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL j 82 " --> pdb=" O VAL j 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL k 82 " --> pdb=" O VAL k 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL l 82 " --> pdb=" O VAL l 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL m 82 " --> pdb=" O VAL m 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL q 82 " --> pdb=" O VAL q 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL r 82 " --> pdb=" O VAL r 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL s 82 " --> pdb=" O VAL s 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL t 82 " --> pdb=" O VAL t 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL u 82 " --> pdb=" O VAL u 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL v 82 " --> pdb=" O VAL v 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL w 82 " --> pdb=" O VAL w 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL x 82 " --> pdb=" O VAL x 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL y 82 " --> pdb=" O VAL y 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL z 82 " --> pdb=" O VAL z 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAA 82 " --> pdb=" O VALAA 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAB 82 " --> pdb=" O VALAB 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALAC 82 " --> pdb=" O VALAC 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALAD 82 " --> pdb=" O VALAD 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAE 82 " --> pdb=" O VALAE 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAF 82 " --> pdb=" O VALAF 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAG 82 " --> pdb=" O VALAG 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAH 82 " --> pdb=" O VALAH 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAI 82 " --> pdb=" O VALAI 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALAJ 82 " --> pdb=" O VALAJ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAK 82 " --> pdb=" O VALAK 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAL 82 " --> pdb=" O VALAL 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAM 82 " --> pdb=" O VALAM 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAN 82 " --> pdb=" O VALAN 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAO 82 " --> pdb=" O VALAO 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAP 82 " --> pdb=" O VALAP 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VALAQ 82 " --> pdb=" O VALAQ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAR 82 " --> pdb=" O VALAR 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALAS 82 " --> pdb=" O VALAS 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAT 82 " --> pdb=" O VALAT 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAU 82 " --> pdb=" O VALAU 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAV 82 " --> pdb=" O VALAV 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALAW 82 " --> pdb=" O VALAW 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAX 82 " --> pdb=" O VALAX 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAY 82 " --> pdb=" O VALAY 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALAZ 82 " --> pdb=" O VALAZ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA0 82 " --> pdb=" O VALA0 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.043A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA1 82 " --> pdb=" O VALA1 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALA2 82 " --> pdb=" O VALA2 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA3 82 " --> pdb=" O VALA3 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA4 82 " --> pdb=" O VALA4 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA5 82 " --> pdb=" O VALA5 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA6 82 " --> pdb=" O VALA6 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA7 82 " --> pdb=" O VALA7 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA8 82 " --> pdb=" O VALA8 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALA9 82 " --> pdb=" O VALA9 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALBA 82 " --> pdb=" O VALBA 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBB 82 " --> pdb=" O VALBB 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBC 82 " --> pdb=" O VALBC 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBD 82 " --> pdb=" O VALBD 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBE 82 " --> pdb=" O VALBE 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBF 82 " --> pdb=" O VALBF 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALBG 82 " --> pdb=" O VALBG 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALBH 82 " --> pdb=" O VALBH 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBI 82 " --> pdb=" O VALBI 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBJ 82 " --> pdb=" O VALBJ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBK 82 " --> pdb=" O VALBK 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBL 82 " --> pdb=" O VALBL 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALBN 82 " --> pdb=" O VALBN 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBO 82 " --> pdb=" O VALBO 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBP 82 " --> pdb=" O VALBP 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBQ 82 " --> pdb=" O VALBQ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBR 82 " --> pdb=" O VALBR 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBS 82 " --> pdb=" O VALBS 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBT 82 " --> pdb=" O VALBT 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBU 82 " --> pdb=" O VALBU 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBV 82 " --> pdb=" O VALBV 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBW 82 " --> pdb=" O VALBW 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBX 82 " --> pdb=" O VALBX 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALBY 82 " --> pdb=" O VALBY 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALBZ 82 " --> pdb=" O VALBZ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALB0 82 " --> pdb=" O VALB0 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB1 82 " --> pdb=" O VALB1 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB2 82 " --> pdb=" O VALB2 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB3 82 " --> pdb=" O VALB3 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB4 82 " --> pdb=" O VALB4 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALB5 82 " --> pdb=" O VALB5 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALB6 82 " --> pdb=" O VALB6 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB7 82 " --> pdb=" O VALB7 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB8 82 " --> pdb=" O VALB8 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALB9 82 " --> pdb=" O VALB9 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCA 82 " --> pdb=" O VALCA 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCB 82 " --> pdb=" O VALCB 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALCC 82 " --> pdb=" O VALCC 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCD 82 " --> pdb=" O VALCD 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCE 82 " --> pdb=" O VALCE 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCF 82 " --> pdb=" O VALCF 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALCG 82 " --> pdb=" O VALCG 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCH 82 " --> pdb=" O VALCH 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCI 82 " --> pdb=" O VALCI 78 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCJ 82 " --> pdb=" O VALCJ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCK 82 " --> pdb=" O VALCK 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCL 82 " --> pdb=" O VALCL 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCM 82 " --> pdb=" O VALCM 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCN 82 " --> pdb=" O VALCN 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALCO 82 " --> pdb=" O VALCO 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCP 82 " --> pdb=" O VALCP 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCQ 82 " --> pdb=" O VALCQ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCR 82 " --> pdb=" O VALCR 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCS 82 " --> pdb=" O VALCS 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCT 82 " --> pdb=" O VALCT 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCU 82 " --> pdb=" O VALCU 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCV 82 " --> pdb=" O VALCV 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALCW 82 " --> pdb=" O VALCW 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCX 82 " --> pdb=" O VALCX 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALCY 82 " --> pdb=" O VALCY 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALCZ 82 " --> pdb=" O VALCZ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC0 82 " --> pdb=" O VALC0 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALC1 82 " --> pdb=" O VALC1 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC2 82 " --> pdb=" O VALC2 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC3 82 " --> pdb=" O VALC3 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC4 82 " --> pdb=" O VALC4 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC5 82 " --> pdb=" O VALC5 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC6 82 " --> pdb=" O VALC6 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC7 82 " --> pdb=" O VALC7 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC8 82 " --> pdb=" O VALC8 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALC9 82 " --> pdb=" O VALC9 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDA 82 " --> pdb=" O VALDA 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDB 82 " --> pdb=" O VALDB 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDC 82 " --> pdb=" O VALDC 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDD 82 " --> pdb=" O VALDD 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDE 82 " --> pdb=" O VALDE 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDF 82 " --> pdb=" O VALDF 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDG 82 " --> pdb=" O VALDG 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDH 82 " --> pdb=" O VALDH 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDI 82 " --> pdb=" O VALDI 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDJ 82 " --> pdb=" O VALDJ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.101A 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: 4.044A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDK 82 " --> pdb=" O VALDK 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDL 82 " --> pdb=" O VALDL 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDM 82 " --> pdb=" O VALDM 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALDN 82 " --> pdb=" O VALDN 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDO 82 " --> pdb=" O VALDO 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDP 82 " --> pdb=" O VALDP 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDQ 82 " --> pdb=" O VALDQ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDR 82 " --> pdb=" O VALDR 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDS 82 " --> pdb=" O VALDS 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDT 82 " --> pdb=" O VALDT 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDU 82 " --> pdb=" O VALDU 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.043A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDV 82 " --> pdb=" O VALDV 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALDW 82 " --> pdb=" O VALDW 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALDX 82 " --> pdb=" O VALDX 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALDY 82 " --> pdb=" O VALDY 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALDZ 82 " --> pdb=" O VALDZ 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALD0 82 " --> pdb=" O VALD0 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VALD1 82 " --> pdb=" O VALD1 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.044A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALD2 82 " --> pdb=" O VALD2 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.103A 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: 4.044A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VALD3 82 " --> pdb=" O VALD3 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.102A 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: 53.75 Time building geometry restraints manager: 48.85 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: 21601 1.46 - 1.57: 77799 1.57 - 1.68: 0 1.68 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CB PHE X 34 " pdb=" CG PHE X 34 " ideal model delta sigma weight residual 1.502 1.472 0.030 2.30e-02 1.89e+03 1.72e+00 bond pdb=" CB PHEBQ 34 " pdb=" CG PHEBQ 34 " ideal model delta sigma weight residual 1.502 1.472 0.030 2.30e-02 1.89e+03 1.72e+00 bond pdb=" CB PHE M 34 " pdb=" CG PHE M 34 " ideal model delta sigma weight residual 1.502 1.472 0.030 2.30e-02 1.89e+03 1.72e+00 bond pdb=" CB PHEDR 34 " pdb=" CG PHEDR 34 " ideal model delta sigma weight residual 1.502 1.472 0.030 2.30e-02 1.89e+03 1.72e+00 bond pdb=" CB PHEBP 34 " pdb=" CG PHEBP 34 " ideal model delta sigma weight residual 1.502 1.472 0.030 2.30e-02 1.89e+03 1.71e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 98.94 - 105.40: 3600 105.40 - 111.87: 74817 111.87 - 118.33: 35329 118.33 - 124.79: 76854 124.79 - 131.26: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" N PHEDS 69 " pdb=" CA PHEDS 69 " pdb=" C PHEDS 69 " ideal model delta sigma weight residual 113.25 116.08 -2.83 1.30e+00 5.92e-01 4.73e+00 angle pdb=" N PHEDO 69 " pdb=" CA PHEDO 69 " pdb=" C PHEDO 69 " ideal model delta sigma weight residual 113.25 116.08 -2.83 1.30e+00 5.92e-01 4.72e+00 angle pdb=" N PHEAT 69 " pdb=" CA PHEAT 69 " pdb=" C PHEAT 69 " ideal model delta sigma weight residual 113.25 116.07 -2.82 1.30e+00 5.92e-01 4.72e+00 angle pdb=" N PHECP 69 " pdb=" CA PHECP 69 " pdb=" C PHECP 69 " ideal model delta sigma weight residual 113.25 116.07 -2.82 1.30e+00 5.92e-01 4.72e+00 angle pdb=" N PHEA7 69 " pdb=" CA PHEA7 69 " pdb=" C PHEA7 69 " ideal model delta sigma weight residual 113.25 116.07 -2.82 1.30e+00 5.92e-01 4.71e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.73: 64503 8.73 - 17.46: 8297 17.46 - 26.19: 4400 26.19 - 34.92: 2400 34.92 - 43.65: 600 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N LEU 5 17 " pdb=" CA LEU 5 17 " pdb=" CB LEU 5 17 " pdb=" CG LEU 5 17 " ideal model delta sinusoidal sigma weight residual -60.00 -95.69 35.69 3 1.50e+01 4.44e-03 6.13e+00 dihedral pdb=" N LEUC0 17 " pdb=" CA LEUC0 17 " pdb=" CB LEUC0 17 " pdb=" CG LEUC0 17 " ideal model delta sinusoidal sigma weight residual -60.00 -95.69 35.69 3 1.50e+01 4.44e-03 6.13e+00 dihedral pdb=" N LEUB7 17 " pdb=" CA LEUB7 17 " pdb=" CB LEUB7 17 " pdb=" CG LEUB7 17 " ideal model delta sinusoidal sigma weight residual -60.00 -95.68 35.68 3 1.50e+01 4.44e-03 6.13e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 14570 0.031 - 0.062: 4854 0.062 - 0.093: 4764 0.093 - 0.124: 766 0.124 - 0.155: 246 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CB THR W 5 " pdb=" CA THR W 5 " pdb=" OG1 THR W 5 " pdb=" CG2 THR W 5 " both_signs ideal model delta sigma weight residual False 2.55 2.40 0.15 2.00e-01 2.50e+01 5.98e-01 chirality pdb=" CB THRA3 5 " pdb=" CA THRA3 5 " pdb=" OG1 THRA3 5 " pdb=" CG2 THRA3 5 " both_signs ideal model delta sigma weight residual False 2.55 2.40 0.15 2.00e-01 2.50e+01 5.96e-01 chirality pdb=" CB THRBT 5 " pdb=" CA THRBT 5 " pdb=" OG1 THRBT 5 " pdb=" CG2 THRBT 5 " both_signs ideal model delta sigma weight residual False 2.55 2.40 0.15 2.00e-01 2.50e+01 5.96e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SERDR 46 " 0.025 5.00e-02 4.00e+02 3.84e-02 2.36e+00 pdb=" N PRODR 47 " -0.066 5.00e-02 4.00e+02 pdb=" CA PRODR 47 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRODR 47 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER u 46 " 0.025 5.00e-02 4.00e+02 3.84e-02 2.35e+00 pdb=" N PRO u 47 " -0.066 5.00e-02 4.00e+02 pdb=" CA PRO u 47 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO u 47 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERDI 46 " -0.025 5.00e-02 4.00e+02 3.83e-02 2.35e+00 pdb=" N PRODI 47 " 0.066 5.00e-02 4.00e+02 pdb=" CA PRODI 47 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRODI 47 " -0.021 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.86: 54200 2.86 - 3.37: 161674 3.37 - 3.88: 227295 3.88 - 4.39: 242389 4.39 - 4.90: 408343 Nonbonded interactions: 1093901 Sorted by model distance: nonbonded pdb=" OD1 ASN o 6 " pdb=" N GLY o 7 " model vdw 2.355 2.520 nonbonded pdb=" OD1 ASNDQ 6 " pdb=" N GLYDQ 7 " model vdw 2.355 2.520 nonbonded pdb=" OD1 ASN I 6 " pdb=" N GLY I 7 " model vdw 2.355 2.520 nonbonded pdb=" OD1 ASNCN 6 " pdb=" N GLYCN 7 " model vdw 2.355 2.520 nonbonded pdb=" OD1 ASN L 6 " pdb=" N GLY L 7 " model vdw 2.355 2.520 ... (remaining 1093896 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: 4.100 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 22.000 Check model and map are aligned: 1.610 Set scattering table: 0.920 Process input model: 272.090 Find NCS groups from input model: 8.270 Set up NCS constraints: 5.120 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: 316.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 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 : 0.007 0.032 140200 Z= 0.445 Angle : 0.742 5.218 191800 Z= 0.386 Chirality : 0.047 0.155 25200 Planarity : 0.006 0.038 23000 Dihedral : 12.334 43.650 46600 Min Nonbonded Distance : 2.355 Molprobity Statistics. All-atom Clashscore : 14.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % 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: 1.76 (0.06), residues: 18400 helix: 2.12 (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 0.001 0.001 HISCH 56 PHE 0.018 0.003 PHEDY 66 TYR 0.005 0.002 TYRDK 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 2707 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 2507 time to evaluate : 10.864 Fit side-chains revert: symmetry clash REVERT: F 95 LYS cc_start: 0.8858 (mmtt) cc_final: 0.8493 (tmtt) REVERT: H 8 PHE cc_start: 0.7749 (t80) cc_final: 0.7461 (t80) REVERT: H 95 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8500 (tmtt) REVERT: K 93 MET cc_start: 0.8450 (tpp) cc_final: 0.8210 (tpp) REVERT: L 34 PHE cc_start: 0.8499 (t80) cc_final: 0.8178 (t80) REVERT: M 8 PHE cc_start: 0.7464 (t80) cc_final: 0.7200 (t80) REVERT: P 34 PHE cc_start: 0.8460 (t80) cc_final: 0.8191 (t80) REVERT: Q 93 MET cc_start: 0.8588 (tpp) cc_final: 0.8378 (mmm) REVERT: R 93 MET cc_start: 0.8608 (tpp) cc_final: 0.8402 (tpp) REVERT: Y 93 MET cc_start: 0.8553 (tpp) cc_final: 0.8307 (tpp) REVERT: 0 93 MET cc_start: 0.8654 (tpp) cc_final: 0.8386 (tpp) REVERT: 1 93 MET cc_start: 0.8523 (tpp) cc_final: 0.8220 (mmm) REVERT: g 34 PHE cc_start: 0.8324 (t80) cc_final: 0.8075 (t80) REVERT: l 93 MET cc_start: 0.8640 (tpp) cc_final: 0.8414 (tpp) REVERT: n 8 PHE cc_start: 0.7564 (t80) cc_final: 0.7290 (t80) REVERT: w 93 MET cc_start: 0.8540 (tpp) cc_final: 0.8319 (tpp) REVERT: z 93 MET cc_start: 0.8600 (tpp) cc_final: 0.8333 (tpp) REVERT: AA 8 PHE cc_start: 0.7556 (t80) cc_final: 0.7136 (t80) REVERT: AB 93 MET cc_start: 0.8693 (tpp) cc_final: 0.8423 (tpp) REVERT: AG 93 MET cc_start: 0.8459 (tpp) cc_final: 0.8241 (tpp) REVERT: AM 93 MET cc_start: 0.8622 (tpp) cc_final: 0.8335 (tpp) REVERT: AP 93 MET cc_start: 0.8523 (tpp) cc_final: 0.8258 (tpp) REVERT: AQ 93 MET cc_start: 0.8613 (tpp) cc_final: 0.8403 (tpp) REVERT: AR 93 MET cc_start: 0.8463 (tpp) cc_final: 0.8214 (tpp) REVERT: AT 93 MET cc_start: 0.8607 (tpp) cc_final: 0.8333 (tpp) REVERT: AX 93 MET cc_start: 0.8551 (tpp) cc_final: 0.8281 (mmm) REVERT: AZ 93 MET cc_start: 0.8598 (tpp) cc_final: 0.8306 (tpp) REVERT: A4 93 MET cc_start: 0.8574 (tpp) cc_final: 0.8269 (tpp) REVERT: A5 8 PHE cc_start: 0.7728 (t80) cc_final: 0.7465 (t80) REVERT: A8 8 PHE cc_start: 0.7741 (t80) cc_final: 0.7362 (t80) REVERT: BI 8 PHE cc_start: 0.7897 (t80) cc_final: 0.7679 (t80) REVERT: BN 93 MET cc_start: 0.8609 (tpp) cc_final: 0.8337 (tpp) REVERT: BO 8 PHE cc_start: 0.7609 (t80) cc_final: 0.7331 (t80) REVERT: BO 93 MET cc_start: 0.8469 (tpp) cc_final: 0.8233 (tpp) REVERT: BR 93 MET cc_start: 0.8502 (tpp) cc_final: 0.8276 (tpp) REVERT: BS 93 MET cc_start: 0.8442 (tpp) cc_final: 0.8216 (tpp) REVERT: B2 93 MET cc_start: 0.8604 (tpp) cc_final: 0.8379 (tpp) REVERT: B6 93 MET cc_start: 0.8609 (tpp) cc_final: 0.8402 (tpp) REVERT: B8 93 MET cc_start: 0.8540 (tpp) cc_final: 0.8308 (mmm) REVERT: B9 34 PHE cc_start: 0.8377 (t80) cc_final: 0.8163 (t80) REVERT: CB 8 PHE cc_start: 0.7722 (t80) cc_final: 0.7391 (t80) REVERT: CC 34 PHE cc_start: 0.8419 (t80) cc_final: 0.8203 (t80) REVERT: CI 73 TYR cc_start: 0.8986 (m-10) cc_final: 0.8760 (m-80) REVERT: CI 93 MET cc_start: 0.8575 (tpp) cc_final: 0.8299 (tpp) REVERT: CL 8 PHE cc_start: 0.7590 (t80) cc_final: 0.7309 (t80) REVERT: CN 93 MET cc_start: 0.8420 (tpp) cc_final: 0.8195 (tpp) REVERT: CT 34 PHE cc_start: 0.8504 (t80) cc_final: 0.8301 (t80) REVERT: CU 8 PHE cc_start: 0.7663 (t80) cc_final: 0.7376 (t80) REVERT: CW 93 MET cc_start: 0.8509 (tpp) cc_final: 0.8306 (tpp) REVERT: C2 34 PHE cc_start: 0.8560 (t80) cc_final: 0.8170 (t80) REVERT: C6 93 MET cc_start: 0.8622 (tpp) cc_final: 0.8325 (tpp) REVERT: C7 93 MET cc_start: 0.8532 (tpp) cc_final: 0.8224 (tpp) REVERT: DB 93 MET cc_start: 0.8616 (tpp) cc_final: 0.8360 (tpp) REVERT: DJ 93 MET cc_start: 0.8586 (tpp) cc_final: 0.8259 (mmm) REVERT: DO 34 PHE cc_start: 0.8654 (t80) cc_final: 0.8448 (t80) REVERT: DP 8 PHE cc_start: 0.7668 (t80) cc_final: 0.7377 (t80) REVERT: DQ 8 PHE cc_start: 0.7738 (t80) cc_final: 0.7373 (t80) REVERT: DR 8 PHE cc_start: 0.7621 (t80) cc_final: 0.7381 (t80) REVERT: DS 93 MET cc_start: 0.8638 (tpp) cc_final: 0.8425 (tpp) REVERT: DX 62 MET cc_start: 0.8647 (mmm) cc_final: 0.8438 (mmm) REVERT: DZ 62 MET cc_start: 0.8870 (mmm) cc_final: 0.8630 (mmm) REVERT: D0 8 PHE cc_start: 0.7613 (t80) cc_final: 0.7324 (t80) outliers start: 200 outliers final: 34 residues processed: 2507 average time/residue: 1.1143 time to fit residues: 4970.6703 Evaluate side-chains 2003 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 1969 time to evaluate : 10.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 THR Chi-restraints excluded: chain D residue 38 THR Chi-restraints excluded: chain M residue 38 THR Chi-restraints excluded: chain O residue 38 THR Chi-restraints excluded: chain S residue 38 THR Chi-restraints excluded: chain X residue 38 THR Chi-restraints excluded: chain 8 residue 38 THR Chi-restraints excluded: chain a residue 38 THR Chi-restraints excluded: chain c residue 38 THR Chi-restraints excluded: chain e residue 38 THR Chi-restraints excluded: chain j residue 38 THR Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain n residue 38 THR Chi-restraints excluded: chain u residue 38 THR Chi-restraints excluded: chain AA residue 38 THR Chi-restraints excluded: chain AD residue 38 THR Chi-restraints excluded: chain AH residue 38 THR Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AQ residue 38 THR Chi-restraints excluded: chain AU residue 38 THR Chi-restraints excluded: chain AZ residue 38 THR Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain BV residue 38 THR Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CS residue 38 THR Chi-restraints excluded: chain CX residue 38 THR Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C5 residue 38 THR Chi-restraints excluded: chain DA residue 38 THR Chi-restraints excluded: chain DE residue 38 THR Chi-restraints excluded: chain DU residue 38 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 0.9990 chunk 1364 optimal weight: 6.9990 chunk 757 optimal weight: 7.9990 chunk 466 optimal weight: 8.9990 chunk 920 optimal weight: 0.9990 chunk 728 optimal weight: 0.9980 chunk 1410 optimal weight: 3.9990 chunk 545 optimal weight: 0.9990 chunk 857 optimal weight: 5.9990 chunk 1050 optimal weight: 0.9990 chunk 1634 optimal weight: 5.9990 overall best weight: 0.9988 ------------------------------------------------------------------------------- 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 56 HIS G 56 HIS H 56 HIS I 56 HIS J 56 HIS K 56 HIS L 56 HIS M 56 HIS N 56 HIS O 56 HIS P 56 HIS Q 56 HIS R 56 HIS S 56 HIS T 56 HIS U 56 HIS V 56 HIS W 56 HIS X 56 HIS Y 56 HIS Z 56 HIS 0 56 HIS 1 56 HIS 2 56 HIS 3 56 HIS 4 56 HIS 5 56 HIS 6 56 HIS 7 56 HIS 8 56 HIS 9 56 HIS a 56 HIS b 56 HIS c 56 HIS d 56 HIS e 56 HIS f 56 HIS g 56 HIS h 56 HIS i 56 HIS j 56 HIS k 56 HIS l 56 HIS m 56 HIS n 56 HIS o 56 HIS p 56 HIS q 56 HIS r 56 HIS s 56 HIS t 56 HIS u 56 HIS v 56 HIS w 56 HIS x 56 HIS y 56 HIS z 56 HIS AA 56 HIS AB 56 HIS AC 56 HIS AD 56 HIS AE 56 HIS AF 56 HIS AG 56 HIS AH 56 HIS AI 56 HIS AJ 56 HIS AK 56 HIS AL 56 HIS AM 56 HIS AN 56 HIS AO 56 HIS AP 56 HIS AQ 56 HIS AR 56 HIS AS 56 HIS AT 56 HIS AU 56 HIS AV 56 HIS AW 56 HIS AX 56 HIS AY 56 HIS AZ 56 HIS A0 56 HIS A1 56 HIS A2 56 HIS A3 56 HIS A4 56 HIS A5 56 HIS A6 56 HIS A7 56 HIS A8 56 HIS A9 56 HIS BA 56 HIS BB 56 HIS BC 56 HIS A 56 HIS BD 56 HIS BE 56 HIS BF 56 HIS BG 56 HIS BH 56 HIS BI 56 HIS BJ 56 HIS BK 56 HIS BL 56 HIS BM 56 HIS BN 56 HIS BO 56 HIS BP 56 HIS BQ 56 HIS BR 56 HIS BS 56 HIS BT 56 HIS BU 56 HIS BV 56 HIS BW 56 HIS BX 56 HIS BY 56 HIS BZ 56 HIS B0 56 HIS B1 56 HIS B2 56 HIS B3 56 HIS B4 56 HIS B5 56 HIS B6 56 HIS B7 56 HIS B8 56 HIS B9 56 HIS CA 56 HIS CB 56 HIS CC 56 HIS CD 56 HIS CE 56 HIS CF 56 HIS CG 56 HIS CI 56 HIS CJ 56 HIS CK 56 HIS CL 56 HIS CM 56 HIS CN 56 HIS CO 56 HIS CP 56 HIS CQ 56 HIS CR 56 HIS CS 56 HIS CT 56 HIS CU 56 HIS CV 56 HIS CW 56 HIS CX 56 HIS CY 56 HIS CZ 56 HIS C0 56 HIS C1 56 HIS C2 56 HIS C3 56 HIS C4 56 HIS C5 56 HIS C6 56 HIS C7 56 HIS C8 56 HIS C9 56 HIS DA 56 HIS DB 56 HIS DC 56 HIS DD 56 HIS DE 56 HIS DF 56 HIS DG 56 HIS DH 56 HIS DI 56 HIS DJ 56 HIS DK 56 HIS DL 56 HIS DM 56 HIS DN 56 HIS DO 56 HIS DP 56 HIS DQ 56 HIS DR 56 HIS DS 56 HIS DT 56 HIS DU 56 HIS DV 56 HIS DW 56 HIS DX 56 HIS DY 56 HIS DZ 56 HIS D0 56 HIS D1 56 HIS D2 56 HIS D3 56 HIS Total number of N/Q/H flips: 199 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.1630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 140200 Z= 0.227 Angle : 0.702 12.021 191800 Z= 0.356 Chirality : 0.043 0.133 25200 Planarity : 0.006 0.045 23000 Dihedral : 4.013 18.737 19034 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 9.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 2.23 % Allowed : 17.13 % Favored : 80.64 % 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: 2.94 (0.06), residues: 18400 helix: 2.95 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.17 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HISDY 56 PHE 0.022 0.002 PHEBB 34 TYR 0.009 0.000 TYRAN 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 3099 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 2765 time to evaluate : 9.858 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: F 95 LYS cc_start: 0.8856 (mmtt) cc_final: 0.8173 (tmtt) REVERT: H 95 LYS cc_start: 0.8838 (mmtt) cc_final: 0.8211 (tmtt) REVERT: I 93 MET cc_start: 0.8674 (tpp) cc_final: 0.8297 (tpp) REVERT: K 93 MET cc_start: 0.8470 (tpp) cc_final: 0.8265 (tpp) REVERT: M 8 PHE cc_start: 0.7274 (t80) cc_final: 0.7051 (t80) REVERT: M 93 MET cc_start: 0.8615 (tpp) cc_final: 0.8377 (mpp) REVERT: P 93 MET cc_start: 0.8630 (tpp) cc_final: 0.8286 (tpp) REVERT: V 93 MET cc_start: 0.8658 (tpp) cc_final: 0.8418 (tpp) REVERT: a 62 MET cc_start: 0.8511 (mmp) cc_final: 0.8301 (mtm) REVERT: k 93 MET cc_start: 0.8804 (tpp) cc_final: 0.8287 (mpp) REVERT: m 93 MET cc_start: 0.8706 (tpp) cc_final: 0.8397 (tpp) REVERT: n 8 PHE cc_start: 0.7440 (t80) cc_final: 0.7182 (t80) REVERT: y 62 MET cc_start: 0.8709 (mmp) cc_final: 0.8425 (mpp) REVERT: z 93 MET cc_start: 0.8583 (tpp) cc_final: 0.8357 (tpp) REVERT: AI 93 MET cc_start: 0.8705 (tpp) cc_final: 0.8341 (tpp) REVERT: AJ 93 MET cc_start: 0.8547 (mmm) cc_final: 0.8340 (mmm) REVERT: AK 93 MET cc_start: 0.8540 (tpp) cc_final: 0.8305 (tpp) REVERT: AM 93 MET cc_start: 0.8539 (tpp) cc_final: 0.8338 (tpp) REVERT: A1 93 MET cc_start: 0.8676 (tpp) cc_final: 0.8410 (tpp) REVERT: A4 93 MET cc_start: 0.8469 (tpp) cc_final: 0.8222 (tpp) REVERT: A5 8 PHE cc_start: 0.7557 (t80) cc_final: 0.7339 (t80) REVERT: A8 8 PHE cc_start: 0.7646 (t80) cc_final: 0.7352 (t80) REVERT: A 8 PHE cc_start: 0.7148 (t80) cc_final: 0.6584 (t80) REVERT: A 93 MET cc_start: 0.8483 (tpp) cc_final: 0.8228 (tpp) REVERT: BD 8 PHE cc_start: 0.7499 (t80) cc_final: 0.7171 (t80) REVERT: BP 93 MET cc_start: 0.8688 (tpp) cc_final: 0.8391 (tpp) REVERT: BR 93 MET cc_start: 0.8502 (tpp) cc_final: 0.8294 (tpp) REVERT: BS 93 MET cc_start: 0.8370 (tpp) cc_final: 0.8128 (tpp) REVERT: BV 93 MET cc_start: 0.8704 (tpp) cc_final: 0.8409 (tpp) REVERT: B7 93 MET cc_start: 0.8645 (tpp) cc_final: 0.8413 (tpp) REVERT: CB 8 PHE cc_start: 0.7558 (t80) cc_final: 0.7169 (t80) REVERT: CB 62 MET cc_start: 0.8651 (mmp) cc_final: 0.8368 (mmt) REVERT: CJ 93 MET cc_start: 0.8713 (tpp) cc_final: 0.8473 (tpp) REVERT: CO 62 MET cc_start: 0.8557 (mmp) cc_final: 0.8330 (mmt) REVERT: CU 8 PHE cc_start: 0.7518 (t80) cc_final: 0.7314 (t80) REVERT: CX 93 MET cc_start: 0.8731 (tpp) cc_final: 0.8420 (tpp) REVERT: CZ 93 MET cc_start: 0.8440 (tpp) cc_final: 0.8176 (tpp) REVERT: C2 93 MET cc_start: 0.8657 (tpp) cc_final: 0.8391 (tpp) REVERT: C5 93 MET cc_start: 0.8566 (mmm) cc_final: 0.8329 (mmm) REVERT: DA 93 MET cc_start: 0.8615 (tpp) cc_final: 0.8373 (tpp) REVERT: DR 8 PHE cc_start: 0.7484 (t80) cc_final: 0.7283 (t80) REVERT: DR 62 MET cc_start: 0.8751 (mmp) cc_final: 0.8187 (mpp) REVERT: D1 93 MET cc_start: 0.8562 (tpp) cc_final: 0.8168 (tpp) REVERT: D3 62 MET cc_start: 0.8789 (mmp) cc_final: 0.8518 (mtm) outliers start: 334 outliers final: 2 residues processed: 3092 average time/residue: 1.1007 time to fit residues: 6099.0163 Evaluate side-chains 2489 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2487 time to evaluate : 10.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain C7 residue 91 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 5.9990 chunk 507 optimal weight: 4.9990 chunk 1360 optimal weight: 2.9990 chunk 1113 optimal weight: 0.9980 chunk 450 optimal weight: 10.0000 chunk 1637 optimal weight: 0.9980 chunk 1769 optimal weight: 2.9990 chunk 1458 optimal weight: 20.0000 chunk 1623 optimal weight: 5.9990 chunk 558 optimal weight: 20.0000 chunk 1313 optimal weight: 5.9990 overall best weight: 2.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 60 ASN G 60 ASN L 60 ASN P 60 ASN Q 60 ASN S 60 ASN T 60 ASN U 60 ASN Z 60 ASN 3 60 ASN 4 60 ASN 8 60 ASN 9 60 ASN d 60 ASN e 60 ASN g 60 ASN h 60 ASN i 60 ASN k 60 ASN n 60 ASN o 60 ASN p 60 ASN q 60 ASN r 60 ASN w 60 ASN x 60 ASN z 60 ASN AB 60 ASN AE 60 ASN AG 60 ASN AJ 60 ASN AK 60 ASN AL 60 ASN AP 60 ASN AS 60 ASN AT 60 ASN AU 60 ASN AV 60 ASN AX 60 ASN A0 60 ASN A8 60 ASN A9 60 ASN BJ 60 ASN BL 60 ASN BN 60 ASN BP 60 ASN BU 60 ASN B2 60 ASN B4 60 ASN B9 60 ASN CD 60 ASN CE 60 ASN CH 56 HIS CT 60 ASN CY 60 ASN C0 60 ASN C3 60 ASN DB 60 ASN DF 60 ASN DO 60 ASN DP 60 ASN D0 60 ASN D1 60 ASN D3 60 ASN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8635 moved from start: 0.2095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 140200 Z= 0.264 Angle : 0.699 12.629 191800 Z= 0.356 Chirality : 0.042 0.148 25200 Planarity : 0.006 0.062 23000 Dihedral : 4.153 13.761 19000 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.33 % Favored : 93.67 % Rotamer: Outliers : 2.25 % Allowed : 20.86 % Favored : 76.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.96 (0.06), residues: 18400 helix: 2.96 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.13 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.000 HISCU 56 PHE 0.022 0.002 PHE n 34 TYR 0.009 0.001 TYRDG 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 2867 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 2530 time to evaluate : 11.486 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: B 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8035 (t80) REVERT: E 69 PHE cc_start: 0.8612 (OUTLIER) cc_final: 0.7961 (t80) REVERT: F 95 LYS cc_start: 0.8841 (mmtt) cc_final: 0.8154 (tmtt) REVERT: H 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8141 (t80) REVERT: H 95 LYS cc_start: 0.8812 (mmtt) cc_final: 0.8173 (tmtt) REVERT: I 93 MET cc_start: 0.8689 (tpp) cc_final: 0.8324 (tpp) REVERT: M 8 PHE cc_start: 0.7417 (t80) cc_final: 0.7131 (t80) REVERT: P 93 MET cc_start: 0.8736 (tpp) cc_final: 0.8486 (tpp) REVERT: R 62 MET cc_start: 0.8447 (mtm) cc_final: 0.8135 (mtm) REVERT: R 69 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.7911 (t80) REVERT: R 93 MET cc_start: 0.8640 (tpp) cc_final: 0.8084 (mpp) REVERT: T 62 MET cc_start: 0.8602 (mmm) cc_final: 0.8354 (mpp) REVERT: U 69 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8094 (t80) REVERT: V 93 MET cc_start: 0.8589 (tpp) cc_final: 0.8333 (tpp) REVERT: X 69 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8131 (t80) REVERT: Y 62 MET cc_start: 0.8354 (mtm) cc_final: 0.8129 (mtm) REVERT: Y 69 PHE cc_start: 0.8833 (OUTLIER) cc_final: 0.8154 (t80) REVERT: 0 62 MET cc_start: 0.8520 (mtm) cc_final: 0.8196 (mtm) REVERT: 1 69 PHE cc_start: 0.8751 (OUTLIER) cc_final: 0.8133 (t80) REVERT: 3 69 PHE cc_start: 0.8785 (OUTLIER) cc_final: 0.8162 (t80) REVERT: 4 69 PHE cc_start: 0.8722 (OUTLIER) cc_final: 0.8240 (t80) REVERT: 6 62 MET cc_start: 0.8370 (mtm) cc_final: 0.8069 (mtm) REVERT: 8 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8282 (t80) REVERT: 8 93 MET cc_start: 0.8636 (tpp) cc_final: 0.8384 (tpp) REVERT: c 69 PHE cc_start: 0.8710 (OUTLIER) cc_final: 0.8158 (t80) REVERT: f 69 PHE cc_start: 0.8754 (OUTLIER) cc_final: 0.8148 (t80) REVERT: g 69 PHE cc_start: 0.8707 (OUTLIER) cc_final: 0.7981 (t80) REVERT: h 93 MET cc_start: 0.8681 (tpp) cc_final: 0.8373 (tpp) REVERT: j 93 MET cc_start: 0.8774 (tpp) cc_final: 0.8541 (tpp) REVERT: k 91 ILE cc_start: 0.9247 (mt) cc_final: 0.9021 (mt) REVERT: l 69 PHE cc_start: 0.8628 (OUTLIER) cc_final: 0.8122 (t80) REVERT: m 93 MET cc_start: 0.8756 (tpp) cc_final: 0.8532 (tpp) REVERT: n 8 PHE cc_start: 0.7481 (t80) cc_final: 0.7188 (t80) REVERT: p 69 PHE cc_start: 0.8646 (OUTLIER) cc_final: 0.8097 (t80) REVERT: q 69 PHE cc_start: 0.8712 (OUTLIER) cc_final: 0.8088 (t80) REVERT: r 62 MET cc_start: 0.8601 (mmm) cc_final: 0.8333 (mtm) REVERT: s 69 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.8233 (t80) REVERT: v 62 MET cc_start: 0.8591 (mtm) cc_final: 0.8323 (mtm) REVERT: AC 69 PHE cc_start: 0.8789 (OUTLIER) cc_final: 0.7924 (t80) REVERT: AH 69 PHE cc_start: 0.8687 (OUTLIER) cc_final: 0.8135 (t80) REVERT: AK 69 PHE cc_start: 0.8723 (OUTLIER) cc_final: 0.8208 (t80) REVERT: AK 93 MET cc_start: 0.8576 (tpp) cc_final: 0.8212 (tpp) REVERT: AN 62 MET cc_start: 0.8278 (mtm) cc_final: 0.7953 (mtm) REVERT: AO 69 PHE cc_start: 0.8757 (OUTLIER) cc_final: 0.8327 (t80) REVERT: AO 93 MET cc_start: 0.8571 (tpp) cc_final: 0.8370 (tpp) REVERT: AT 69 PHE cc_start: 0.8767 (OUTLIER) cc_final: 0.8265 (t80) REVERT: AW 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8005 (t80) REVERT: A1 69 PHE cc_start: 0.8797 (OUTLIER) cc_final: 0.8250 (t80) REVERT: A1 93 MET cc_start: 0.8707 (tpp) cc_final: 0.8377 (tpp) REVERT: A2 93 MET cc_start: 0.8768 (tpp) cc_final: 0.8405 (tpp) REVERT: A4 69 PHE cc_start: 0.8699 (OUTLIER) cc_final: 0.7951 (t80) REVERT: A4 93 MET cc_start: 0.8476 (tpp) cc_final: 0.8260 (tpp) REVERT: A6 93 MET cc_start: 0.8596 (tpp) cc_final: 0.8295 (tpp) REVERT: A7 62 MET cc_start: 0.8364 (mtm) cc_final: 0.7960 (mtm) REVERT: A8 8 PHE cc_start: 0.7817 (t80) cc_final: 0.7501 (t80) REVERT: BA 69 PHE cc_start: 0.8706 (OUTLIER) cc_final: 0.8282 (t80) REVERT: BB 69 PHE cc_start: 0.8846 (OUTLIER) cc_final: 0.8213 (t80) REVERT: A 62 MET cc_start: 0.8585 (mtp) cc_final: 0.8258 (mtm) REVERT: A 69 PHE cc_start: 0.8731 (OUTLIER) cc_final: 0.8278 (t80) REVERT: A 93 MET cc_start: 0.8660 (tpp) cc_final: 0.8339 (tpp) REVERT: BF 69 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.7965 (t80) REVERT: BG 69 PHE cc_start: 0.8798 (OUTLIER) cc_final: 0.8437 (t80) REVERT: BJ 69 PHE cc_start: 0.8832 (OUTLIER) cc_final: 0.8196 (t80) REVERT: BL 69 PHE cc_start: 0.8807 (OUTLIER) cc_final: 0.8029 (t80) REVERT: BP 93 MET cc_start: 0.8716 (tpp) cc_final: 0.8365 (tpp) REVERT: BR 93 MET cc_start: 0.8638 (tpp) cc_final: 0.8435 (tpp) REVERT: BS 69 PHE cc_start: 0.8860 (OUTLIER) cc_final: 0.8185 (t80) REVERT: BW 69 PHE cc_start: 0.8794 (OUTLIER) cc_final: 0.8114 (t80) REVERT: BY 69 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.8044 (t80) REVERT: B1 62 MET cc_start: 0.8416 (mtm) cc_final: 0.8211 (mtm) REVERT: B1 69 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8220 (t80) REVERT: B2 93 MET cc_start: 0.8471 (tpp) cc_final: 0.8181 (mpp) REVERT: B5 62 MET cc_start: 0.8386 (mtm) cc_final: 0.8177 (mtm) REVERT: B5 69 PHE cc_start: 0.8772 (OUTLIER) cc_final: 0.7992 (t80) REVERT: B6 93 MET cc_start: 0.8750 (tpp) cc_final: 0.8549 (tpp) REVERT: B7 62 MET cc_start: 0.8371 (mtm) cc_final: 0.8088 (mtm) REVERT: B7 69 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.7995 (t80) REVERT: B7 93 MET cc_start: 0.8705 (tpp) cc_final: 0.8481 (tpp) REVERT: B8 69 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8201 (t80) REVERT: CB 69 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8223 (t80) REVERT: CD 93 MET cc_start: 0.8589 (tpp) cc_final: 0.8273 (tpp) REVERT: CE 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.7802 (t80) REVERT: CF 62 MET cc_start: 0.8625 (mtp) cc_final: 0.8370 (mtm) REVERT: CI 62 MET cc_start: 0.8273 (mtm) cc_final: 0.7933 (mtm) REVERT: CI 69 PHE cc_start: 0.8819 (OUTLIER) cc_final: 0.8349 (t80) REVERT: CJ 62 MET cc_start: 0.8228 (mtm) cc_final: 0.7973 (mtm) REVERT: CJ 93 MET cc_start: 0.8753 (tpp) cc_final: 0.8410 (tpp) REVERT: CL 69 PHE cc_start: 0.8747 (OUTLIER) cc_final: 0.8123 (t80) REVERT: CM 69 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8183 (t80) REVERT: CO 93 MET cc_start: 0.8181 (mmm) cc_final: 0.7980 (tpp) REVERT: CR 62 MET cc_start: 0.8416 (mtm) cc_final: 0.8174 (mtm) REVERT: CR 69 PHE cc_start: 0.8760 (OUTLIER) cc_final: 0.8001 (t80) REVERT: CR 93 MET cc_start: 0.8866 (tpp) cc_final: 0.8374 (mpp) REVERT: CT 69 PHE cc_start: 0.8871 (OUTLIER) cc_final: 0.8184 (t80) REVERT: CU 8 PHE cc_start: 0.7560 (t80) cc_final: 0.7317 (t80) REVERT: CV 69 PHE cc_start: 0.8734 (OUTLIER) cc_final: 0.8371 (t80) REVERT: CW 62 MET cc_start: 0.8581 (mtm) cc_final: 0.8339 (mtm) REVERT: CX 69 PHE cc_start: 0.8723 (OUTLIER) cc_final: 0.8208 (t80) REVERT: CX 93 MET cc_start: 0.8776 (tpp) cc_final: 0.8455 (tpp) REVERT: CZ 62 MET cc_start: 0.8623 (mtm) cc_final: 0.8381 (mtm) REVERT: CZ 69 PHE cc_start: 0.8734 (OUTLIER) cc_final: 0.8313 (t80) REVERT: CZ 93 MET cc_start: 0.8598 (tpp) cc_final: 0.8287 (tpp) REVERT: C0 69 PHE cc_start: 0.8827 (OUTLIER) cc_final: 0.8266 (t80) REVERT: C1 69 PHE cc_start: 0.8782 (OUTLIER) cc_final: 0.8164 (t80) REVERT: C2 93 MET cc_start: 0.8719 (tpp) cc_final: 0.8479 (tpp) REVERT: C3 8 PHE cc_start: 0.7648 (t80) cc_final: 0.7382 (t80) REVERT: C4 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8223 (t80) REVERT: C5 69 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8148 (t80) REVERT: C6 62 MET cc_start: 0.8396 (mtm) cc_final: 0.8162 (mtm) REVERT: C7 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8068 (t80) REVERT: C8 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8252 (t80) REVERT: DA 62 MET cc_start: 0.8260 (mtm) cc_final: 0.8040 (mtm) REVERT: DA 93 MET cc_start: 0.8730 (tpp) cc_final: 0.8451 (tpp) REVERT: DC 93 MET cc_start: 0.8711 (mmm) cc_final: 0.8495 (tpp) REVERT: DF 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8291 (t80) REVERT: DG 62 MET cc_start: 0.8434 (mtm) cc_final: 0.8189 (mtm) REVERT: DH 62 MET cc_start: 0.8697 (mtp) cc_final: 0.8307 (mtm) REVERT: DH 69 PHE cc_start: 0.8693 (OUTLIER) cc_final: 0.8199 (t80) REVERT: DI 69 PHE cc_start: 0.8673 (OUTLIER) cc_final: 0.8109 (t80) REVERT: DJ 69 PHE cc_start: 0.8711 (OUTLIER) cc_final: 0.8233 (t80) REVERT: DK 62 MET cc_start: 0.8477 (mtm) cc_final: 0.8216 (mtm) REVERT: DL 69 PHE cc_start: 0.8729 (OUTLIER) cc_final: 0.8304 (t80) REVERT: DL 93 MET cc_start: 0.8558 (tpp) cc_final: 0.8269 (tpp) REVERT: DO 69 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8462 (t80) REVERT: DQ 69 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8148 (t80) REVERT: DR 62 MET cc_start: 0.8796 (mmp) cc_final: 0.8573 (mpp) REVERT: DR 69 PHE cc_start: 0.8709 (OUTLIER) cc_final: 0.8102 (t80) REVERT: DV 62 MET cc_start: 0.8450 (mtm) cc_final: 0.8185 (mtm) REVERT: DY 62 MET cc_start: 0.8498 (mtm) cc_final: 0.8138 (mtm) REVERT: D1 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8227 (t80) REVERT: D2 62 MET cc_start: 0.8429 (mtm) cc_final: 0.8086 (mtm) REVERT: D2 69 PHE cc_start: 0.8793 (OUTLIER) cc_final: 0.8073 (t80) REVERT: D3 62 MET cc_start: 0.8831 (mmp) cc_final: 0.8588 (mtm) outliers start: 337 outliers final: 50 residues processed: 2769 average time/residue: 1.1052 time to fit residues: 5420.4174 Evaluate side-chains 2438 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 2322 time to evaluate : 10.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 26 LEU Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 26 LEU Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BE residue 26 LEU Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C7 residue 91 ILE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.8980 chunk 1231 optimal weight: 3.9990 chunk 849 optimal weight: 8.9990 chunk 181 optimal weight: 5.9990 chunk 781 optimal weight: 10.0000 chunk 1099 optimal weight: 9.9990 chunk 1643 optimal weight: 0.6980 chunk 1739 optimal weight: 0.8980 chunk 858 optimal weight: 10.0000 chunk 1557 optimal weight: 10.0000 chunk 468 optimal weight: 4.9990 overall best weight: 2.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 56 HIS L 60 ASN Q 56 HIS Q 60 ASN R 56 HIS U 56 HIS U 60 ASN V 60 ASN 2 60 ASN 3 56 HIS 3 60 ASN 6 56 HIS 8 56 HIS 8 60 ASN d 56 HIS d 60 ASN m 60 ASN o 56 HIS o 60 ASN w 56 HIS w 60 ASN AB 56 HIS AB 60 ASN AE 56 HIS AE 60 ASN AF 60 ASN AJ 56 HIS AJ 60 ASN AK 56 HIS AK 60 ASN AL 56 HIS AL 60 ASN AS 56 HIS AS 60 ASN AU 56 HIS AU 60 ASN AV 56 HIS AV 60 ASN A 60 ASN BG 60 ASN BH 60 ASN BP 56 HIS BP 60 ASN BU 56 HIS BU 60 ASN BW 60 ASN B0 60 ASN B2 56 HIS B4 56 HIS B4 60 ASN B6 60 ASN B8 60 ASN B9 56 HIS B9 60 ASN CC 60 ASN CD 56 HIS CD 60 ASN CK 60 ASN CL 60 ASN CS 60 ASN CY 56 HIS CY 60 ASN C0 56 HIS C0 60 ASN C3 56 HIS C3 60 ASN C8 60 ASN DF 56 HIS DF 60 ASN DH 60 ASN DO 56 HIS DO 60 ASN DP 56 HIS DP 60 ASN DQ 60 ASN Total number of N/Q/H flips: 75 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.2321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 140200 Z= 0.252 Angle : 0.689 10.723 191800 Z= 0.347 Chirality : 0.042 0.289 25200 Planarity : 0.006 0.053 23000 Dihedral : 4.101 16.666 19000 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.17 % Favored : 94.83 % Rotamer: Outliers : 1.17 % Allowed : 21.73 % Favored : 77.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.15 (0.06), residues: 18400 helix: 3.09 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.13 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISAZ 56 PHE 0.024 0.002 PHE w 34 TYR 0.010 0.001 TYR r 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 2785 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 2610 time to evaluate : 10.996 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: B 69 PHE cc_start: 0.8566 (OUTLIER) cc_final: 0.8049 (t80) REVERT: E 69 PHE cc_start: 0.8592 (OUTLIER) cc_final: 0.7936 (t80) REVERT: F 95 LYS cc_start: 0.8960 (mmtt) cc_final: 0.8067 (tmtt) REVERT: H 69 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8159 (t80) REVERT: H 95 LYS cc_start: 0.8788 (mmtt) cc_final: 0.8108 (tmtt) REVERT: I 93 MET cc_start: 0.8681 (tpp) cc_final: 0.8273 (tpp) REVERT: J 62 MET cc_start: 0.8278 (mtm) cc_final: 0.8036 (mtm) REVERT: M 8 PHE cc_start: 0.7520 (t80) cc_final: 0.7247 (t80) REVERT: P 93 MET cc_start: 0.8747 (tpp) cc_final: 0.8456 (tpp) REVERT: R 62 MET cc_start: 0.8298 (mtm) cc_final: 0.8027 (mtm) REVERT: R 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8015 (t80) REVERT: T 69 PHE cc_start: 0.8698 (OUTLIER) cc_final: 0.8255 (t80) REVERT: U 69 PHE cc_start: 0.8733 (OUTLIER) cc_final: 0.8156 (t80) REVERT: W 69 PHE cc_start: 0.8861 (OUTLIER) cc_final: 0.8276 (t80) REVERT: X 69 PHE cc_start: 0.8757 (OUTLIER) cc_final: 0.8185 (t80) REVERT: X 93 MET cc_start: 0.8536 (tpp) cc_final: 0.8283 (tpp) REVERT: Y 62 MET cc_start: 0.8280 (mtm) cc_final: 0.8062 (mtm) REVERT: Y 69 PHE cc_start: 0.8874 (OUTLIER) cc_final: 0.8226 (t80) REVERT: 0 62 MET cc_start: 0.8468 (mtm) cc_final: 0.8167 (mtm) REVERT: 1 69 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8109 (t80) REVERT: 3 62 MET cc_start: 0.8422 (OUTLIER) cc_final: 0.8080 (mtm) REVERT: 3 69 PHE cc_start: 0.8788 (OUTLIER) cc_final: 0.8193 (t80) REVERT: 4 69 PHE cc_start: 0.8700 (OUTLIER) cc_final: 0.8277 (t80) REVERT: 8 69 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.8371 (t80) REVERT: c 69 PHE cc_start: 0.8716 (OUTLIER) cc_final: 0.8230 (t80) REVERT: f 69 PHE cc_start: 0.8763 (OUTLIER) cc_final: 0.8304 (t80) REVERT: g 69 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8019 (t80) REVERT: h 69 PHE cc_start: 0.8797 (OUTLIER) cc_final: 0.8433 (t80) REVERT: j 93 MET cc_start: 0.8742 (tpp) cc_final: 0.8452 (tpp) REVERT: l 62 MET cc_start: 0.8833 (mmp) cc_final: 0.8566 (mmt) REVERT: l 69 PHE cc_start: 0.8636 (OUTLIER) cc_final: 0.8202 (t80) REVERT: m 93 MET cc_start: 0.8758 (tpp) cc_final: 0.8503 (tpp) REVERT: p 69 PHE cc_start: 0.8597 (OUTLIER) cc_final: 0.8130 (t80) REVERT: q 69 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8144 (t80) REVERT: s 62 MET cc_start: 0.8498 (mtm) cc_final: 0.8286 (mtm) REVERT: s 69 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8244 (t80) REVERT: u 69 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8105 (t80) REVERT: x 69 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.8407 (t80) REVERT: AB 93 MET cc_start: 0.8613 (tpp) cc_final: 0.8308 (tpp) REVERT: AC 62 MET cc_start: 0.8229 (mtm) cc_final: 0.8002 (mtm) REVERT: AC 69 PHE cc_start: 0.8828 (OUTLIER) cc_final: 0.8071 (t80) REVERT: AD 62 MET cc_start: 0.8596 (mmp) cc_final: 0.8370 (mmt) REVERT: AH 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8160 (t80) REVERT: AI 93 MET cc_start: 0.8737 (tpp) cc_final: 0.8363 (tpp) REVERT: AJ 62 MET cc_start: 0.8566 (mtm) cc_final: 0.8349 (mtm) REVERT: AJ 69 PHE cc_start: 0.8786 (OUTLIER) cc_final: 0.8014 (t80) REVERT: AK 69 PHE cc_start: 0.8687 (OUTLIER) cc_final: 0.8193 (t80) REVERT: AK 93 MET cc_start: 0.8650 (tpp) cc_final: 0.8253 (tpp) REVERT: AL 62 MET cc_start: 0.8365 (mtm) cc_final: 0.8031 (mtm) REVERT: AM 62 MET cc_start: 0.8649 (mtp) cc_final: 0.8422 (mtm) REVERT: AO 69 PHE cc_start: 0.8729 (OUTLIER) cc_final: 0.8359 (t80) REVERT: AO 93 MET cc_start: 0.8612 (tpp) cc_final: 0.8310 (tpp) REVERT: AT 69 PHE cc_start: 0.8765 (OUTLIER) cc_final: 0.8276 (t80) REVERT: AU 69 PHE cc_start: 0.8679 (OUTLIER) cc_final: 0.8299 (t80) REVERT: AV 62 MET cc_start: 0.8467 (mtm) cc_final: 0.8226 (mtm) REVERT: AW 69 PHE cc_start: 0.8662 (OUTLIER) cc_final: 0.8063 (t80) REVERT: AY 62 MET cc_start: 0.8145 (mtm) cc_final: 0.7928 (mtm) REVERT: A1 69 PHE cc_start: 0.8767 (OUTLIER) cc_final: 0.8258 (t80) REVERT: A1 93 MET cc_start: 0.8720 (tpp) cc_final: 0.8487 (tpp) REVERT: A4 69 PHE cc_start: 0.8698 (OUTLIER) cc_final: 0.8001 (t80) REVERT: A6 93 MET cc_start: 0.8678 (tpp) cc_final: 0.8417 (tpp) REVERT: A7 62 MET cc_start: 0.8370 (mtm) cc_final: 0.8015 (mtm) REVERT: A8 8 PHE cc_start: 0.7827 (t80) cc_final: 0.7555 (t80) REVERT: BA 62 MET cc_start: 0.8750 (mmp) cc_final: 0.8534 (mmt) REVERT: BA 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8305 (t80) REVERT: BB 69 PHE cc_start: 0.8839 (OUTLIER) cc_final: 0.8235 (t80) REVERT: BC 69 PHE cc_start: 0.8816 (OUTLIER) cc_final: 0.8272 (t80) REVERT: A 62 MET cc_start: 0.8569 (mtp) cc_final: 0.8299 (mtm) REVERT: A 69 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8314 (t80) REVERT: A 93 MET cc_start: 0.8706 (tpp) cc_final: 0.8336 (tpp) REVERT: BF 69 PHE cc_start: 0.8764 (OUTLIER) cc_final: 0.8106 (t80) REVERT: BG 69 PHE cc_start: 0.8769 (OUTLIER) cc_final: 0.8450 (t80) REVERT: BJ 69 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.8201 (t80) REVERT: BL 69 PHE cc_start: 0.8835 (OUTLIER) cc_final: 0.8153 (t80) REVERT: BN 93 MET cc_start: 0.8571 (tpp) cc_final: 0.8207 (mpp) REVERT: BP 62 MET cc_start: 0.8446 (mtm) cc_final: 0.8158 (mtm) REVERT: BP 93 MET cc_start: 0.8837 (tpp) cc_final: 0.8400 (tpp) REVERT: BR 93 MET cc_start: 0.8654 (tpp) cc_final: 0.8444 (tpp) REVERT: BS 69 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.8292 (t80) REVERT: BT 95 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8508 (mmmt) REVERT: BW 69 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.8212 (t80) REVERT: BY 62 MET cc_start: 0.8429 (mtm) cc_final: 0.8132 (mtm) REVERT: BY 69 PHE cc_start: 0.8791 (OUTLIER) cc_final: 0.8109 (t80) REVERT: B1 69 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.8242 (t80) REVERT: B2 93 MET cc_start: 0.8661 (tpp) cc_final: 0.8211 (mpp) REVERT: B4 62 MET cc_start: 0.8479 (mtp) cc_final: 0.8229 (mtp) REVERT: B4 93 MET cc_start: 0.8530 (tpp) cc_final: 0.8264 (tpp) REVERT: B5 62 MET cc_start: 0.8349 (mtm) cc_final: 0.8080 (mtm) REVERT: B5 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8206 (t80) REVERT: B6 93 MET cc_start: 0.8792 (tpp) cc_final: 0.8451 (tpp) REVERT: B7 62 MET cc_start: 0.8317 (mtm) cc_final: 0.8033 (mtm) REVERT: B7 69 PHE cc_start: 0.8682 (OUTLIER) cc_final: 0.8035 (t80) REVERT: B7 93 MET cc_start: 0.8708 (tpp) cc_final: 0.8431 (tpp) REVERT: B8 69 PHE cc_start: 0.8778 (OUTLIER) cc_final: 0.8265 (t80) REVERT: CB 69 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8276 (t80) REVERT: CD 93 MET cc_start: 0.8505 (tpp) cc_final: 0.8226 (tpp) REVERT: CE 69 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.7879 (t80) REVERT: CF 62 MET cc_start: 0.8562 (mtp) cc_final: 0.8320 (mtm) REVERT: CF 93 MET cc_start: 0.8616 (tpp) cc_final: 0.8319 (tpp) REVERT: CG 93 MET cc_start: 0.8819 (tpp) cc_final: 0.8251 (mpp) REVERT: CG 95 LYS cc_start: 0.8977 (mmmt) cc_final: 0.8762 (mmmt) REVERT: CI 62 MET cc_start: 0.8317 (mtm) cc_final: 0.8029 (mtm) REVERT: CI 69 PHE cc_start: 0.8793 (OUTLIER) cc_final: 0.8344 (t80) REVERT: CJ 62 MET cc_start: 0.8227 (mtm) cc_final: 0.7977 (mtm) REVERT: CL 69 PHE cc_start: 0.8776 (OUTLIER) cc_final: 0.8206 (t80) REVERT: CM 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8233 (t80) REVERT: CO 62 MET cc_start: 0.8323 (mtm) cc_final: 0.8067 (mtm) REVERT: CQ 69 PHE cc_start: 0.8877 (OUTLIER) cc_final: 0.8375 (t80) REVERT: CQ 93 MET cc_start: 0.8608 (tpp) cc_final: 0.8330 (tpp) REVERT: CR 69 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.8099 (t80) REVERT: CR 93 MET cc_start: 0.8909 (tpp) cc_final: 0.8629 (tpp) REVERT: CT 69 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.8160 (t80) REVERT: CU 8 PHE cc_start: 0.7621 (t80) cc_final: 0.7333 (t80) REVERT: CV 62 MET cc_start: 0.8264 (mtm) cc_final: 0.8061 (mtm) REVERT: CV 69 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.8412 (t80) REVERT: CX 69 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.8334 (t80) REVERT: CX 93 MET cc_start: 0.8755 (tpp) cc_final: 0.8397 (tpp) REVERT: CY 69 PHE cc_start: 0.8830 (OUTLIER) cc_final: 0.8031 (t80) REVERT: CZ 69 PHE cc_start: 0.8742 (OUTLIER) cc_final: 0.8333 (t80) REVERT: CZ 93 MET cc_start: 0.8640 (tpp) cc_final: 0.8279 (tpp) REVERT: C0 69 PHE cc_start: 0.8852 (OUTLIER) cc_final: 0.8319 (t80) REVERT: C1 69 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8257 (t80) REVERT: C2 93 MET cc_start: 0.8737 (tpp) cc_final: 0.8524 (tpp) REVERT: C3 8 PHE cc_start: 0.7734 (t80) cc_final: 0.7465 (t80) REVERT: C3 62 MET cc_start: 0.8463 (mtm) cc_final: 0.8113 (mtm) REVERT: C4 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8293 (t80) REVERT: C5 62 MET cc_start: 0.8363 (mtm) cc_final: 0.8109 (mtm) REVERT: C5 69 PHE cc_start: 0.8763 (OUTLIER) cc_final: 0.8255 (t80) REVERT: C6 62 MET cc_start: 0.8296 (mtm) cc_final: 0.8017 (mtm) REVERT: C7 69 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8147 (t80) REVERT: C8 69 PHE cc_start: 0.8789 (OUTLIER) cc_final: 0.8341 (t80) REVERT: DA 62 MET cc_start: 0.8306 (mtm) cc_final: 0.8068 (mtm) REVERT: DF 62 MET cc_start: 0.8550 (mtp) cc_final: 0.8264 (mtm) REVERT: DF 69 PHE cc_start: 0.8744 (OUTLIER) cc_final: 0.8309 (t80) REVERT: DG 62 MET cc_start: 0.8416 (mtm) cc_final: 0.8117 (mtm) REVERT: DH 69 PHE cc_start: 0.8709 (OUTLIER) cc_final: 0.8263 (t80) REVERT: DI 69 PHE cc_start: 0.8709 (OUTLIER) cc_final: 0.8155 (t80) REVERT: DJ 69 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8232 (t80) REVERT: DK 62 MET cc_start: 0.8459 (mtm) cc_final: 0.8220 (mtm) REVERT: DL 69 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8388 (t80) REVERT: DL 93 MET cc_start: 0.8736 (tpp) cc_final: 0.8433 (tpp) REVERT: DO 62 MET cc_start: 0.8359 (mtm) cc_final: 0.8050 (mtm) REVERT: DO 69 PHE cc_start: 0.8693 (OUTLIER) cc_final: 0.8428 (t80) REVERT: DP 62 MET cc_start: 0.8434 (mtm) cc_final: 0.8164 (mtm) REVERT: DQ 69 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8215 (t80) REVERT: DR 69 PHE cc_start: 0.8700 (OUTLIER) cc_final: 0.8146 (t80) REVERT: DU 69 PHE cc_start: 0.8816 (OUTLIER) cc_final: 0.8467 (t80) REVERT: DV 62 MET cc_start: 0.8375 (mtm) cc_final: 0.8096 (mtm) REVERT: DV 93 MET cc_start: 0.8626 (mmm) cc_final: 0.8339 (tpp) REVERT: DX 62 MET cc_start: 0.8499 (mtm) cc_final: 0.8294 (mtm) REVERT: DY 62 MET cc_start: 0.8511 (mtm) cc_final: 0.8044 (mtm) REVERT: DY 69 PHE cc_start: 0.8806 (OUTLIER) cc_final: 0.8149 (t80) REVERT: DY 91 ILE cc_start: 0.9220 (mt) cc_final: 0.8982 (mt) REVERT: DZ 95 LYS cc_start: 0.9005 (mmmt) cc_final: 0.8781 (mmmt) REVERT: D1 69 PHE cc_start: 0.8765 (OUTLIER) cc_final: 0.8307 (t80) REVERT: D2 69 PHE cc_start: 0.8807 (OUTLIER) cc_final: 0.8137 (t80) outliers start: 175 outliers final: 56 residues processed: 2668 average time/residue: 1.1695 time to fit residues: 5532.1249 Evaluate side-chains 2526 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 2391 time to evaluate : 11.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 3 residue 62 MET Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 26 LEU Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C7 residue 91 ILE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE 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: 6.9990 chunk 25 optimal weight: 3.9990 chunk 1295 optimal weight: 6.9990 chunk 717 optimal weight: 3.9990 chunk 1484 optimal weight: 5.9990 chunk 1202 optimal weight: 5.9990 chunk 2 optimal weight: 7.9990 chunk 888 optimal weight: 5.9990 chunk 1561 optimal weight: 8.9990 chunk 439 optimal weight: 4.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS E 56 HIS E 60 ASN G 56 HIS G 60 ASN N 56 HIS X 60 ASN 2 56 HIS 2 60 ASN 4 56 HIS 4 60 ASN 9 56 HIS 9 60 ASN b 56 HIS m 56 HIS n 56 HIS n 60 ASN p 56 HIS p 60 ASN q 56 HIS q 60 ASN r 56 HIS AC 56 HIS AG 56 HIS AG 60 ASN AI 60 ASN AO 60 ASN AP 56 HIS AP 60 ASN AR 56 HIS AX 56 HIS AX 60 ASN A4 56 HIS A8 56 HIS A8 60 ASN A 56 HIS BE 56 HIS BG 56 HIS BH 56 HIS BH 60 ASN BJ 56 HIS BJ 60 ASN B0 56 HIS B0 60 ASN B2 56 HIS B2 60 ASN B8 56 HIS B8 60 ASN CB 60 ASN CC 56 HIS CC 60 ASN CJ 56 HIS CL 56 HIS CL 60 ASN CM 56 HIS CN 56 HIS CS 56 HIS CS 60 ASN CW 60 ASN CX 56 HIS C8 56 HIS C8 60 ASN DH 56 HIS DM 56 HIS DU 56 HIS D0 56 HIS D1 56 HIS D1 60 ASN D3 56 HIS D3 60 ASN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8671 moved from start: 0.2382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 140200 Z= 0.297 Angle : 0.699 10.680 191800 Z= 0.355 Chirality : 0.042 0.131 25200 Planarity : 0.006 0.048 23000 Dihedral : 4.073 17.529 19000 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.58 % Favored : 94.42 % Rotamer: Outliers : 1.16 % Allowed : 22.96 % Favored : 75.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.23 (0.06), residues: 18400 helix: 3.16 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.21 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS N 56 PHE 0.023 0.002 PHE w 34 TYR 0.011 0.001 TYRB3 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 2590 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 2416 time to evaluate : 11.347 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: B 69 PHE cc_start: 0.8748 (OUTLIER) cc_final: 0.8160 (t80) REVERT: E 69 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8046 (t80) REVERT: F 95 LYS cc_start: 0.8928 (mmtt) cc_final: 0.8014 (tmtt) REVERT: H 95 LYS cc_start: 0.8843 (mmtt) cc_final: 0.8067 (tmtt) REVERT: I 93 MET cc_start: 0.8758 (tpp) cc_final: 0.8282 (tpp) REVERT: J 62 MET cc_start: 0.8319 (mtm) cc_final: 0.8019 (mtm) REVERT: J 69 PHE cc_start: 0.8947 (OUTLIER) cc_final: 0.8310 (t80) REVERT: O 93 MET cc_start: 0.8717 (tpp) cc_final: 0.8502 (tpp) REVERT: P 93 MET cc_start: 0.8755 (tpp) cc_final: 0.8468 (tpp) REVERT: R 69 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8084 (t80) REVERT: U 69 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8279 (t80) REVERT: X 69 PHE cc_start: 0.8912 (OUTLIER) cc_final: 0.8254 (t80) REVERT: X 93 MET cc_start: 0.8577 (tpp) cc_final: 0.8349 (tpp) REVERT: Y 69 PHE cc_start: 0.9015 (OUTLIER) cc_final: 0.8316 (t80) REVERT: 0 62 MET cc_start: 0.8497 (mtm) cc_final: 0.8192 (mtm) REVERT: 2 93 MET cc_start: 0.8721 (tpp) cc_final: 0.8474 (tpp) REVERT: 3 62 MET cc_start: 0.8418 (mtm) cc_final: 0.8135 (mtm) REVERT: 3 69 PHE cc_start: 0.8956 (OUTLIER) cc_final: 0.8315 (t80) REVERT: 3 91 ILE cc_start: 0.9322 (mt) cc_final: 0.9118 (mt) REVERT: 4 62 MET cc_start: 0.8559 (mtp) cc_final: 0.8282 (mtm) REVERT: 4 69 PHE cc_start: 0.8893 (OUTLIER) cc_final: 0.8428 (t80) REVERT: 8 69 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8440 (t80) REVERT: c 69 PHE cc_start: 0.8939 (OUTLIER) cc_final: 0.8367 (t80) REVERT: f 69 PHE cc_start: 0.8911 (OUTLIER) cc_final: 0.8267 (t80) REVERT: f 93 MET cc_start: 0.8672 (tpp) cc_final: 0.8459 (tpp) REVERT: g 69 PHE cc_start: 0.8951 (OUTLIER) cc_final: 0.8235 (t80) REVERT: j 93 MET cc_start: 0.8732 (tpp) cc_final: 0.8397 (tpp) REVERT: k 62 MET cc_start: 0.8596 (mtp) cc_final: 0.8298 (mtm) REVERT: l 62 MET cc_start: 0.8808 (mmp) cc_final: 0.8532 (mmt) REVERT: l 69 PHE cc_start: 0.8825 (OUTLIER) cc_final: 0.8335 (t80) REVERT: m 69 PHE cc_start: 0.8882 (OUTLIER) cc_final: 0.8388 (t80) REVERT: m 93 MET cc_start: 0.8815 (tpp) cc_final: 0.8592 (tpp) REVERT: p 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8152 (t80) REVERT: q 69 PHE cc_start: 0.8847 (OUTLIER) cc_final: 0.8238 (t80) REVERT: s 62 MET cc_start: 0.8440 (mtm) cc_final: 0.8221 (mtm) REVERT: s 69 PHE cc_start: 0.8911 (OUTLIER) cc_final: 0.8363 (t80) REVERT: t 69 PHE cc_start: 0.8925 (OUTLIER) cc_final: 0.8370 (t80) REVERT: u 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8234 (t80) REVERT: x 69 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8470 (t80) REVERT: z 93 MET cc_start: 0.8690 (tpp) cc_final: 0.8454 (tpp) REVERT: AB 93 MET cc_start: 0.8689 (tpp) cc_final: 0.8305 (tpp) REVERT: AC 69 PHE cc_start: 0.8947 (OUTLIER) cc_final: 0.8125 (t80) REVERT: AD 62 MET cc_start: 0.8581 (mmp) cc_final: 0.8354 (mmt) REVERT: AH 69 PHE cc_start: 0.8853 (OUTLIER) cc_final: 0.8238 (t80) REVERT: AI 93 MET cc_start: 0.8733 (tpp) cc_final: 0.8365 (tpp) REVERT: AJ 69 PHE cc_start: 0.8947 (OUTLIER) cc_final: 0.8084 (t80) REVERT: AK 69 PHE cc_start: 0.8870 (OUTLIER) cc_final: 0.8252 (t80) REVERT: AK 93 MET cc_start: 0.8639 (tpp) cc_final: 0.8257 (tpp) REVERT: AL 62 MET cc_start: 0.8428 (mtm) cc_final: 0.8045 (mtm) REVERT: AM 62 MET cc_start: 0.8588 (mtp) cc_final: 0.8356 (mtm) REVERT: AO 69 PHE cc_start: 0.8809 (OUTLIER) cc_final: 0.8390 (t80) REVERT: AO 93 MET cc_start: 0.8582 (tpp) cc_final: 0.8284 (tpp) REVERT: AR 93 MET cc_start: 0.8616 (tpp) cc_final: 0.8067 (mpp) REVERT: AT 69 PHE cc_start: 0.8878 (OUTLIER) cc_final: 0.8334 (t80) REVERT: AU 69 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.8304 (t80) REVERT: AW 69 PHE cc_start: 0.8900 (OUTLIER) cc_final: 0.8261 (t80) REVERT: AX 62 MET cc_start: 0.8674 (mtp) cc_final: 0.8394 (mtm) REVERT: AY 62 MET cc_start: 0.8118 (mtm) cc_final: 0.7864 (mtm) REVERT: AY 68 PHE cc_start: 0.8552 (m-80) cc_final: 0.8199 (m-80) REVERT: AY 69 PHE cc_start: 0.8954 (OUTLIER) cc_final: 0.8214 (t80) REVERT: AZ 93 MET cc_start: 0.8833 (mmm) cc_final: 0.8533 (mmm) REVERT: A0 69 PHE cc_start: 0.8867 (OUTLIER) cc_final: 0.8109 (t80) REVERT: A1 69 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.8275 (t80) REVERT: A1 93 MET cc_start: 0.8739 (tpp) cc_final: 0.8506 (tpp) REVERT: A3 69 PHE cc_start: 0.8879 (OUTLIER) cc_final: 0.8256 (t80) REVERT: A4 69 PHE cc_start: 0.8846 (OUTLIER) cc_final: 0.8099 (t80) REVERT: A4 93 MET cc_start: 0.8671 (tpp) cc_final: 0.8378 (tpp) REVERT: A6 93 MET cc_start: 0.8679 (tpp) cc_final: 0.8423 (tpp) REVERT: A7 62 MET cc_start: 0.8353 (mtm) cc_final: 0.8029 (mtm) REVERT: A8 8 PHE cc_start: 0.7948 (t80) cc_final: 0.7616 (t80) REVERT: BA 69 PHE cc_start: 0.8815 (OUTLIER) cc_final: 0.8377 (t80) REVERT: BB 69 PHE cc_start: 0.8947 (OUTLIER) cc_final: 0.8206 (t80) REVERT: BC 69 PHE cc_start: 0.8941 (OUTLIER) cc_final: 0.8323 (t80) REVERT: A 62 MET cc_start: 0.8560 (mtp) cc_final: 0.8325 (mtm) REVERT: A 69 PHE cc_start: 0.8886 (OUTLIER) cc_final: 0.8390 (t80) REVERT: A 93 MET cc_start: 0.8757 (tpp) cc_final: 0.8372 (tpp) REVERT: BF 69 PHE cc_start: 0.8912 (OUTLIER) cc_final: 0.8226 (t80) REVERT: BG 69 PHE cc_start: 0.8896 (OUTLIER) cc_final: 0.8454 (t80) REVERT: BJ 69 PHE cc_start: 0.8907 (OUTLIER) cc_final: 0.8242 (t80) REVERT: BL 69 PHE cc_start: 0.8985 (OUTLIER) cc_final: 0.8217 (t80) REVERT: BM 69 PHE cc_start: 0.8828 (OUTLIER) cc_final: 0.8281 (t80) REVERT: BP 62 MET cc_start: 0.8404 (mtm) cc_final: 0.8102 (mtm) REVERT: BP 93 MET cc_start: 0.8931 (tpp) cc_final: 0.8526 (tpp) REVERT: BR 93 MET cc_start: 0.8723 (tpp) cc_final: 0.8509 (tpp) REVERT: BS 62 MET cc_start: 0.8407 (mtm) cc_final: 0.8151 (mtm) REVERT: BW 69 PHE cc_start: 0.8974 (OUTLIER) cc_final: 0.8288 (t80) REVERT: B0 62 MET cc_start: 0.8509 (mtm) cc_final: 0.8295 (mtm) REVERT: B1 69 PHE cc_start: 0.8872 (OUTLIER) cc_final: 0.8230 (t80) REVERT: B2 93 MET cc_start: 0.8706 (tpp) cc_final: 0.8394 (tpp) REVERT: B4 62 MET cc_start: 0.8536 (mtp) cc_final: 0.8271 (mtm) REVERT: B4 93 MET cc_start: 0.8671 (tpp) cc_final: 0.8444 (tpp) REVERT: B5 69 PHE cc_start: 0.8919 (OUTLIER) cc_final: 0.8094 (t80) REVERT: B6 93 MET cc_start: 0.8821 (tpp) cc_final: 0.8495 (tpp) REVERT: B7 62 MET cc_start: 0.8378 (mtm) cc_final: 0.8063 (mtm) REVERT: B7 93 MET cc_start: 0.8697 (tpp) cc_final: 0.8438 (tpp) REVERT: B8 69 PHE cc_start: 0.8952 (OUTLIER) cc_final: 0.8393 (t80) REVERT: B9 69 PHE cc_start: 0.8907 (OUTLIER) cc_final: 0.8418 (t80) REVERT: CB 69 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.8362 (t80) REVERT: CC 69 PHE cc_start: 0.8863 (OUTLIER) cc_final: 0.8287 (t80) REVERT: CD 93 MET cc_start: 0.8630 (tpp) cc_final: 0.8341 (tpp) REVERT: CE 69 PHE cc_start: 0.8915 (OUTLIER) cc_final: 0.8094 (t80) REVERT: CF 93 MET cc_start: 0.8742 (tpp) cc_final: 0.8479 (tpp) REVERT: CG 93 MET cc_start: 0.8840 (tpp) cc_final: 0.8570 (tpp) REVERT: CI 62 MET cc_start: 0.8383 (mtm) cc_final: 0.8123 (mtm) REVERT: CI 69 PHE cc_start: 0.8967 (OUTLIER) cc_final: 0.8389 (t80) REVERT: CJ 62 MET cc_start: 0.8372 (mtm) cc_final: 0.8129 (mtm) REVERT: CL 69 PHE cc_start: 0.8942 (OUTLIER) cc_final: 0.8301 (t80) REVERT: CM 69 PHE cc_start: 0.8933 (OUTLIER) cc_final: 0.8348 (t80) REVERT: CO 62 MET cc_start: 0.8320 (mtm) cc_final: 0.7998 (mtm) REVERT: CQ 62 MET cc_start: 0.8468 (mtm) cc_final: 0.8252 (mtm) REVERT: CQ 69 PHE cc_start: 0.8953 (OUTLIER) cc_final: 0.8419 (t80) REVERT: CQ 93 MET cc_start: 0.8703 (tpp) cc_final: 0.8398 (tpp) REVERT: CR 69 PHE cc_start: 0.8954 (OUTLIER) cc_final: 0.8145 (t80) REVERT: CR 93 MET cc_start: 0.8903 (tpp) cc_final: 0.8633 (tpp) REVERT: CT 69 PHE cc_start: 0.8936 (OUTLIER) cc_final: 0.8198 (t80) REVERT: CU 8 PHE cc_start: 0.7754 (t80) cc_final: 0.7370 (t80) REVERT: CV 62 MET cc_start: 0.8210 (mtm) cc_final: 0.7863 (mtm) REVERT: CV 69 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.8393 (t80) REVERT: CX 69 PHE cc_start: 0.8926 (OUTLIER) cc_final: 0.8330 (t80) REVERT: CX 93 MET cc_start: 0.8880 (tpp) cc_final: 0.8674 (tpp) REVERT: CY 69 PHE cc_start: 0.9020 (OUTLIER) cc_final: 0.8181 (t80) REVERT: CZ 69 PHE cc_start: 0.8899 (OUTLIER) cc_final: 0.8466 (t80) REVERT: CZ 93 MET cc_start: 0.8702 (tpp) cc_final: 0.8282 (tpp) REVERT: C0 69 PHE cc_start: 0.8979 (OUTLIER) cc_final: 0.8376 (t80) REVERT: C0 93 MET cc_start: 0.8654 (tpp) cc_final: 0.8372 (tpp) REVERT: C1 69 PHE cc_start: 0.8875 (OUTLIER) cc_final: 0.8253 (t80) REVERT: C2 93 MET cc_start: 0.8746 (tpp) cc_final: 0.8512 (tpp) REVERT: C3 62 MET cc_start: 0.8425 (mtm) cc_final: 0.8165 (mtm) REVERT: C4 69 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8288 (t80) REVERT: C5 62 MET cc_start: 0.8410 (mtm) cc_final: 0.8195 (mtm) REVERT: C5 69 PHE cc_start: 0.8917 (OUTLIER) cc_final: 0.8375 (t80) REVERT: C7 69 PHE cc_start: 0.8917 (OUTLIER) cc_final: 0.8270 (t80) REVERT: C8 69 PHE cc_start: 0.8917 (OUTLIER) cc_final: 0.8374 (t80) REVERT: DD 93 MET cc_start: 0.8654 (tpp) cc_final: 0.8137 (mpp) REVERT: DF 69 PHE cc_start: 0.8935 (OUTLIER) cc_final: 0.8460 (t80) REVERT: DH 62 MET cc_start: 0.8646 (mtp) cc_final: 0.8312 (mtt) REVERT: DI 69 PHE cc_start: 0.8897 (OUTLIER) cc_final: 0.8223 (t80) REVERT: DJ 69 PHE cc_start: 0.8859 (OUTLIER) cc_final: 0.8299 (t80) REVERT: DJ 93 MET cc_start: 0.8386 (tpp) cc_final: 0.8166 (mpp) REVERT: DL 69 PHE cc_start: 0.8829 (OUTLIER) cc_final: 0.8399 (t80) REVERT: DL 93 MET cc_start: 0.8766 (tpp) cc_final: 0.8531 (tpp) REVERT: DM 62 MET cc_start: 0.8321 (mtm) cc_final: 0.8053 (mtm) REVERT: DO 69 PHE cc_start: 0.8847 (OUTLIER) cc_final: 0.8505 (t80) REVERT: DP 62 MET cc_start: 0.8357 (mtm) cc_final: 0.8103 (mtm) REVERT: DQ 69 PHE cc_start: 0.8868 (OUTLIER) cc_final: 0.8329 (t80) REVERT: DR 69 PHE cc_start: 0.8847 (OUTLIER) cc_final: 0.8209 (t80) REVERT: DS 69 PHE cc_start: 0.8866 (OUTLIER) cc_final: 0.8485 (t80) REVERT: DU 69 PHE cc_start: 0.8973 (OUTLIER) cc_final: 0.8506 (t80) REVERT: DV 62 MET cc_start: 0.8305 (mtm) cc_final: 0.8029 (mtm) REVERT: DY 62 MET cc_start: 0.8599 (mtm) cc_final: 0.8097 (mtm) REVERT: DY 69 PHE cc_start: 0.8973 (OUTLIER) cc_final: 0.8189 (t80) REVERT: D1 69 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.8258 (t80) REVERT: D2 69 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8144 (t80) outliers start: 174 outliers final: 57 residues processed: 2523 average time/residue: 1.1148 time to fit residues: 4942.2214 Evaluate side-chains 2435 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 2299 time to evaluate : 11.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain f residue 26 LEU Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain l residue 93 MET Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 26 LEU Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DY residue 94 GLU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 10.0000 chunk 1566 optimal weight: 0.9990 chunk 343 optimal weight: 9.9990 chunk 1021 optimal weight: 50.0000 chunk 429 optimal weight: 4.9990 chunk 1741 optimal weight: 0.0020 chunk 1445 optimal weight: 5.9990 chunk 806 optimal weight: 5.9990 chunk 144 optimal weight: 2.9990 chunk 576 optimal weight: 0.0170 chunk 914 optimal weight: 4.9990 overall best weight: 1.8032 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 60 ASN V 56 HIS V 60 ASN X 56 HIS X 60 ASN Y 60 ASN Z 56 HIS Z 60 ASN 0 60 ASN h 56 HIS h 60 ASN m 56 HIS m 60 ASN r 60 ASN x 56 HIS x 60 ASN AM 60 ASN AV 56 HIS A0 56 HIS A0 60 ASN A 56 HIS A 60 ASN BG 56 HIS BG 60 ASN BP 56 HIS B2 60 ASN B4 56 HIS B7 60 ASN CI 60 ASN CJ 56 HIS CS 56 HIS CV 60 ASN CW 56 HIS CW 60 ASN CZ 56 HIS C5 60 ASN C6 60 ASN DF 56 HIS DH 56 HIS DH 60 ASN DT 60 ASN DV 60 ASN D0 56 HIS D0 60 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.2623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 140200 Z= 0.233 Angle : 0.679 11.375 191800 Z= 0.344 Chirality : 0.041 0.154 25200 Planarity : 0.005 0.044 23000 Dihedral : 4.075 18.833 19000 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 2.62 % Allowed : 22.19 % Favored : 75.19 % 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: 3.14 (0.06), residues: 18400 helix: 3.10 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.24 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS o 56 PHE 0.026 0.001 PHE L 34 TYR 0.012 0.001 TYR 1 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 3009 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 2616 time to evaluate : 11.152 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8650 (OUTLIER) cc_final: 0.8230 (t80) REVERT: E 69 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8025 (t80) REVERT: F 95 LYS cc_start: 0.8841 (mmtt) cc_final: 0.7925 (tmtt) REVERT: H 62 MET cc_start: 0.8459 (mmp) cc_final: 0.8079 (mpp) REVERT: H 69 PHE cc_start: 0.8700 (OUTLIER) cc_final: 0.8168 (t80) REVERT: H 95 LYS cc_start: 0.8745 (mmtt) cc_final: 0.7804 (tmtt) REVERT: I 93 MET cc_start: 0.8648 (tpp) cc_final: 0.8357 (tpp) REVERT: J 62 MET cc_start: 0.8330 (mtm) cc_final: 0.7980 (mtm) REVERT: J 69 PHE cc_start: 0.8798 (OUTLIER) cc_final: 0.8242 (t80) REVERT: O 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8386 (t80) REVERT: O 93 MET cc_start: 0.8717 (tpp) cc_final: 0.8451 (tpp) REVERT: P 93 MET cc_start: 0.8735 (tpp) cc_final: 0.8392 (tpp) REVERT: R 62 MET cc_start: 0.8246 (mtm) cc_final: 0.7955 (mtm) REVERT: R 69 PHE cc_start: 0.8756 (OUTLIER) cc_final: 0.8052 (t80) REVERT: T 69 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8166 (t80) REVERT: T 93 MET cc_start: 0.8626 (mmm) cc_final: 0.8288 (mpp) REVERT: U 69 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8195 (t80) REVERT: V 69 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8310 (t80) REVERT: W 69 PHE cc_start: 0.8870 (OUTLIER) cc_final: 0.8275 (t80) REVERT: X 69 PHE cc_start: 0.8729 (OUTLIER) cc_final: 0.8184 (t80) REVERT: X 93 MET cc_start: 0.8711 (tpp) cc_final: 0.8461 (tpp) REVERT: Y 62 MET cc_start: 0.8272 (mtm) cc_final: 0.7907 (mtm) REVERT: Y 69 PHE cc_start: 0.8841 (OUTLIER) cc_final: 0.8296 (t80) REVERT: 0 62 MET cc_start: 0.8486 (mtm) cc_final: 0.8123 (mtm) REVERT: 1 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8115 (t80) REVERT: 1 95 LYS cc_start: 0.9071 (mmtt) cc_final: 0.8787 (mmmt) REVERT: 2 69 PHE cc_start: 0.8711 (OUTLIER) cc_final: 0.8242 (t80) REVERT: 2 93 MET cc_start: 0.8766 (tpp) cc_final: 0.8527 (tpp) REVERT: 3 62 MET cc_start: 0.8327 (mtm) cc_final: 0.8115 (mtm) REVERT: 3 69 PHE cc_start: 0.8814 (OUTLIER) cc_final: 0.8205 (t80) REVERT: 4 62 MET cc_start: 0.8518 (mtp) cc_final: 0.8289 (mtm) REVERT: 4 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8328 (t80) REVERT: 8 69 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.8378 (t80) REVERT: c 69 PHE cc_start: 0.8776 (OUTLIER) cc_final: 0.8309 (t80) REVERT: f 69 PHE cc_start: 0.8722 (OUTLIER) cc_final: 0.8139 (t80) REVERT: g 69 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8121 (t80) REVERT: h 69 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8343 (t80) REVERT: i 69 PHE cc_start: 0.8792 (OUTLIER) cc_final: 0.8149 (t80) REVERT: j 93 MET cc_start: 0.8751 (tpp) cc_final: 0.8322 (tpp) REVERT: k 62 MET cc_start: 0.8654 (mtp) cc_final: 0.8371 (mtm) REVERT: l 62 MET cc_start: 0.8813 (mmp) cc_final: 0.8554 (mmt) REVERT: l 69 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8240 (t80) REVERT: m 69 PHE cc_start: 0.8626 (OUTLIER) cc_final: 0.8230 (t80) REVERT: m 93 MET cc_start: 0.8769 (tpp) cc_final: 0.8413 (tpp) REVERT: o 69 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.8352 (t80) REVERT: p 69 PHE cc_start: 0.8647 (OUTLIER) cc_final: 0.8138 (t80) REVERT: q 69 PHE cc_start: 0.8678 (OUTLIER) cc_final: 0.8111 (t80) REVERT: s 69 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.8269 (t80) REVERT: t 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8298 (t80) REVERT: u 69 PHE cc_start: 0.8677 (OUTLIER) cc_final: 0.8210 (t80) REVERT: u 95 LYS cc_start: 0.9089 (mmtt) cc_final: 0.8738 (mmmt) REVERT: x 69 PHE cc_start: 0.8698 (OUTLIER) cc_final: 0.8335 (t80) REVERT: z 93 MET cc_start: 0.8679 (tpp) cc_final: 0.8374 (tpp) REVERT: AB 93 MET cc_start: 0.8599 (tpp) cc_final: 0.8196 (tpp) REVERT: AC 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8017 (t80) REVERT: AD 62 MET cc_start: 0.8554 (mmp) cc_final: 0.8342 (mmt) REVERT: AH 62 MET cc_start: 0.8597 (mmp) cc_final: 0.8258 (mtm) REVERT: AH 69 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8124 (t80) REVERT: AH 95 LYS cc_start: 0.8674 (mmmt) cc_final: 0.8347 (mmmt) REVERT: AI 62 MET cc_start: 0.8511 (mmm) cc_final: 0.8280 (mtm) REVERT: AI 93 MET cc_start: 0.8730 (tpp) cc_final: 0.8317 (tpp) REVERT: AJ 68 PHE cc_start: 0.8595 (m-80) cc_final: 0.8328 (m-80) REVERT: AJ 69 PHE cc_start: 0.8767 (OUTLIER) cc_final: 0.8026 (t80) REVERT: AK 69 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8145 (t80) REVERT: AK 93 MET cc_start: 0.8717 (tpp) cc_final: 0.8276 (tpp) REVERT: AL 62 MET cc_start: 0.8414 (mtm) cc_final: 0.8008 (mtm) REVERT: AM 62 MET cc_start: 0.8515 (mtp) cc_final: 0.8278 (mtm) REVERT: AN 95 LYS cc_start: 0.8521 (mmmt) cc_final: 0.8203 (mmmt) REVERT: AO 69 PHE cc_start: 0.8653 (OUTLIER) cc_final: 0.8321 (t80) REVERT: AO 93 MET cc_start: 0.8657 (tpp) cc_final: 0.8441 (tpp) REVERT: AR 95 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8592 (mmmt) REVERT: AT 69 PHE cc_start: 0.8742 (OUTLIER) cc_final: 0.8277 (t80) REVERT: AU 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8326 (t80) REVERT: AV 62 MET cc_start: 0.8294 (mtm) cc_final: 0.8031 (mtm) REVERT: AV 69 PHE cc_start: 0.8566 (OUTLIER) cc_final: 0.8352 (m-80) REVERT: AW 69 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8120 (t80) REVERT: AX 62 MET cc_start: 0.8554 (mtp) cc_final: 0.8224 (mtm) REVERT: AX 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8315 (t80) REVERT: AY 68 PHE cc_start: 0.8600 (m-80) cc_final: 0.8257 (m-80) REVERT: AY 69 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8069 (t80) REVERT: AZ 93 MET cc_start: 0.8726 (mmm) cc_final: 0.8516 (mmm) REVERT: A1 69 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.8261 (t80) REVERT: A3 69 PHE cc_start: 0.8723 (OUTLIER) cc_final: 0.8216 (t80) REVERT: A4 69 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8014 (t80) REVERT: A4 93 MET cc_start: 0.8625 (tpp) cc_final: 0.8230 (tpp) REVERT: A5 69 PHE cc_start: 0.8677 (OUTLIER) cc_final: 0.8287 (t80) REVERT: A6 93 MET cc_start: 0.8670 (tpp) cc_final: 0.8380 (tpp) REVERT: A7 62 MET cc_start: 0.8338 (mtm) cc_final: 0.8002 (mtm) REVERT: A7 93 MET cc_start: 0.8605 (mmm) cc_final: 0.8384 (mmm) REVERT: A8 8 PHE cc_start: 0.7878 (t80) cc_final: 0.7579 (t80) REVERT: BA 69 PHE cc_start: 0.8671 (OUTLIER) cc_final: 0.8323 (t80) REVERT: BB 69 PHE cc_start: 0.8826 (OUTLIER) cc_final: 0.8220 (t80) REVERT: BC 69 PHE cc_start: 0.8830 (OUTLIER) cc_final: 0.8340 (t80) REVERT: BC 95 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8500 (mmmt) REVERT: A 69 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8341 (t80) REVERT: A 93 MET cc_start: 0.8803 (tpp) cc_final: 0.8360 (tpp) REVERT: BF 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8099 (t80) REVERT: BG 69 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.8413 (t80) REVERT: BH 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8149 (t80) REVERT: BJ 69 PHE cc_start: 0.8794 (OUTLIER) cc_final: 0.8204 (t80) REVERT: BL 69 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8097 (t80) REVERT: BM 69 PHE cc_start: 0.8731 (OUTLIER) cc_final: 0.8211 (t80) REVERT: BP 62 MET cc_start: 0.8382 (mtm) cc_final: 0.8095 (mtm) REVERT: BP 93 MET cc_start: 0.8940 (tpp) cc_final: 0.8455 (tpp) REVERT: BQ 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8339 (t80) REVERT: BR 93 MET cc_start: 0.8716 (tpp) cc_final: 0.8476 (tpp) REVERT: BS 62 MET cc_start: 0.8392 (mtm) cc_final: 0.8106 (mtm) REVERT: BS 69 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.8277 (t80) REVERT: BT 95 LYS cc_start: 0.8787 (mmmt) cc_final: 0.8496 (mmmt) REVERT: BV 69 PHE cc_start: 0.8679 (OUTLIER) cc_final: 0.8298 (t80) REVERT: BW 69 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.8241 (t80) REVERT: BX 69 PHE cc_start: 0.8633 (OUTLIER) cc_final: 0.8227 (t80) REVERT: BY 69 PHE cc_start: 0.8781 (OUTLIER) cc_final: 0.8130 (t80) REVERT: B0 62 MET cc_start: 0.8356 (mtm) cc_final: 0.8146 (mtm) REVERT: B1 69 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.8289 (t80) REVERT: B2 62 MET cc_start: 0.8665 (mtp) cc_final: 0.8352 (mtm) REVERT: B2 69 PHE cc_start: 0.8754 (OUTLIER) cc_final: 0.8365 (t80) REVERT: B2 93 MET cc_start: 0.8614 (tpp) cc_final: 0.8274 (tpp) REVERT: B4 62 MET cc_start: 0.8524 (mtp) cc_final: 0.8240 (mtm) REVERT: B4 95 LYS cc_start: 0.8725 (mmmt) cc_final: 0.8510 (mmmt) REVERT: B5 68 PHE cc_start: 0.8425 (m-80) cc_final: 0.8059 (m-80) REVERT: B5 69 PHE cc_start: 0.8724 (OUTLIER) cc_final: 0.8072 (t80) REVERT: B6 93 MET cc_start: 0.8839 (tpp) cc_final: 0.8446 (tpp) REVERT: B7 62 MET cc_start: 0.8380 (mtm) cc_final: 0.7967 (mtm) REVERT: B7 69 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8042 (t80) REVERT: B7 93 MET cc_start: 0.8678 (tpp) cc_final: 0.8374 (tpp) REVERT: B8 69 PHE cc_start: 0.8835 (OUTLIER) cc_final: 0.8357 (t80) REVERT: B9 69 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.8340 (t80) REVERT: CB 69 PHE cc_start: 0.8660 (OUTLIER) cc_final: 0.8268 (t80) REVERT: CC 69 PHE cc_start: 0.8687 (OUTLIER) cc_final: 0.8235 (t80) REVERT: CD 93 MET cc_start: 0.8666 (tpp) cc_final: 0.8407 (tpp) REVERT: CE 69 PHE cc_start: 0.8730 (OUTLIER) cc_final: 0.7990 (t80) REVERT: CF 69 PHE cc_start: 0.8751 (OUTLIER) cc_final: 0.8327 (t80) REVERT: CG 93 MET cc_start: 0.8829 (tpp) cc_final: 0.8526 (tpp) REVERT: CH 93 MET cc_start: 0.8823 (tpp) cc_final: 0.8586 (tpp) REVERT: CI 62 MET cc_start: 0.8350 (mtm) cc_final: 0.8121 (mtm) REVERT: CI 69 PHE cc_start: 0.8778 (OUTLIER) cc_final: 0.8262 (t80) REVERT: CJ 69 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8218 (t80) REVERT: CL 69 PHE cc_start: 0.8785 (OUTLIER) cc_final: 0.8277 (t80) REVERT: CM 69 PHE cc_start: 0.8732 (OUTLIER) cc_final: 0.8279 (t80) REVERT: CO 62 MET cc_start: 0.8255 (mtm) cc_final: 0.7904 (mtm) REVERT: CQ 62 MET cc_start: 0.8357 (mtm) cc_final: 0.8056 (mtm) REVERT: CQ 69 PHE cc_start: 0.8782 (OUTLIER) cc_final: 0.8361 (t80) REVERT: CQ 93 MET cc_start: 0.8731 (tpp) cc_final: 0.8375 (tpp) REVERT: CR 69 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8117 (t80) REVERT: CR 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8445 (tpp) REVERT: CT 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8154 (t80) REVERT: CU 8 PHE cc_start: 0.7620 (t80) cc_final: 0.7291 (t80) REVERT: CV 69 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8371 (t80) REVERT: CX 69 PHE cc_start: 0.8777 (OUTLIER) cc_final: 0.8233 (t80) REVERT: CX 93 MET cc_start: 0.8874 (tpp) cc_final: 0.8609 (tpp) REVERT: CY 69 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.8121 (t80) REVERT: CZ 69 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.8334 (t80) REVERT: CZ 93 MET cc_start: 0.8789 (tpp) cc_final: 0.8311 (tpp) REVERT: C0 69 PHE cc_start: 0.8837 (OUTLIER) cc_final: 0.8332 (t80) REVERT: C1 69 PHE cc_start: 0.8748 (OUTLIER) cc_final: 0.8279 (t80) REVERT: C2 69 PHE cc_start: 0.8669 (OUTLIER) cc_final: 0.8278 (t80) REVERT: C3 62 MET cc_start: 0.8384 (mtm) cc_final: 0.8135 (mtm) REVERT: C3 69 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8310 (t80) REVERT: C4 34 PHE cc_start: 0.8483 (t80) cc_final: 0.8265 (t80) REVERT: C4 69 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8225 (t80) REVERT: C5 69 PHE cc_start: 0.8775 (OUTLIER) cc_final: 0.8295 (t80) REVERT: C7 69 PHE cc_start: 0.8780 (OUTLIER) cc_final: 0.8201 (t80) REVERT: C8 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8299 (t80) REVERT: DC 69 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8162 (t80) REVERT: DF 62 MET cc_start: 0.8548 (mtp) cc_final: 0.8328 (mtm) REVERT: DF 69 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8316 (t80) REVERT: DG 69 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8180 (t80) REVERT: DH 62 MET cc_start: 0.8597 (mtp) cc_final: 0.8138 (mtm) REVERT: DH 69 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8150 (t80) REVERT: DI 69 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.8190 (t80) REVERT: DJ 69 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8250 (t80) REVERT: DL 69 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8371 (t80) REVERT: DL 93 MET cc_start: 0.8854 (tpp) cc_final: 0.8560 (tpp) REVERT: DO 69 PHE cc_start: 0.8720 (OUTLIER) cc_final: 0.8403 (t80) REVERT: DP 62 MET cc_start: 0.8316 (mtm) cc_final: 0.8045 (mtm) REVERT: DP 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8304 (t80) REVERT: DQ 62 MET cc_start: 0.8462 (mtp) cc_final: 0.8229 (mtm) REVERT: DQ 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8195 (t80) REVERT: DR 69 PHE cc_start: 0.8730 (OUTLIER) cc_final: 0.8234 (t80) REVERT: DS 69 PHE cc_start: 0.8696 (OUTLIER) cc_final: 0.8374 (t80) REVERT: DU 69 PHE cc_start: 0.8802 (OUTLIER) cc_final: 0.8403 (t80) REVERT: DU 93 MET cc_start: 0.8514 (mmm) cc_final: 0.8230 (mmm) REVERT: DV 62 MET cc_start: 0.8227 (mtm) cc_final: 0.7936 (mtm) REVERT: DY 69 PHE cc_start: 0.8798 (OUTLIER) cc_final: 0.8133 (t80) REVERT: D1 69 PHE cc_start: 0.8707 (OUTLIER) cc_final: 0.8271 (t80) REVERT: D2 69 PHE cc_start: 0.8819 (OUTLIER) cc_final: 0.8202 (t80) REVERT: D2 95 LYS cc_start: 0.9081 (mmtt) cc_final: 0.8665 (mmmt) outliers start: 393 outliers final: 52 residues processed: 2891 average time/residue: 1.0828 time to fit residues: 5554.9498 Evaluate side-chains 2603 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 2444 time to evaluate : 10.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 1 residue 94 GLU Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BF residue 94 GLU Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DJ residue 94 GLU Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 6.9990 chunk 196 optimal weight: 1.9990 chunk 992 optimal weight: 0.9980 chunk 1271 optimal weight: 5.9990 chunk 985 optimal weight: 0.9990 chunk 1466 optimal weight: 5.9990 chunk 972 optimal weight: 0.4980 chunk 1734 optimal weight: 0.9980 chunk 1085 optimal weight: 10.0000 chunk 1057 optimal weight: 20.0000 chunk 800 optimal weight: 6.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 60 ASN R 56 HIS 3 56 HIS 4 56 HIS e 60 ASN m 60 ASN s 60 ASN AL 56 HIS AO 56 HIS AO 60 ASN AT 56 HIS AT 60 ASN AV 60 ASN AX 56 HIS AZ 60 ASN A7 60 ASN A9 60 ASN BK 56 HIS BP 60 ASN BR 56 HIS BV 56 HIS BZ 56 HIS B0 56 HIS B4 60 ASN CO 60 ASN CR 60 ASN C3 56 HIS C4 56 HIS C5 56 HIS C5 60 ASN DF 60 ASN DH 60 ASN DO 56 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.2943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 140200 Z= 0.227 Angle : 0.675 10.409 191800 Z= 0.342 Chirality : 0.041 0.172 25200 Planarity : 0.006 0.044 23000 Dihedral : 4.072 21.087 19000 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 10.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 1.36 % Allowed : 23.69 % Favored : 74.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.10 (0.06), residues: 18400 helix: 3.10 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.42 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS 1 56 PHE 0.038 0.001 PHE g 34 TYR 0.010 0.000 TYRB3 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 2826 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2622 time to evaluate : 11.171 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.8195 (t80) REVERT: E 69 PHE cc_start: 0.8575 (OUTLIER) cc_final: 0.8010 (t80) REVERT: F 95 LYS cc_start: 0.8713 (mmtt) cc_final: 0.7845 (tmtt) REVERT: H 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8142 (t80) REVERT: H 95 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.7405 (tmtt) REVERT: I 69 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.8192 (t80) REVERT: I 93 MET cc_start: 0.8795 (tpp) cc_final: 0.8343 (tpp) REVERT: J 62 MET cc_start: 0.8333 (mtm) cc_final: 0.8027 (mtm) REVERT: J 68 PHE cc_start: 0.8538 (m-80) cc_final: 0.8225 (m-80) REVERT: J 69 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8135 (t80) REVERT: M 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8280 (t80) REVERT: O 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8310 (t80) REVERT: P 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8180 (t80) REVERT: P 93 MET cc_start: 0.8751 (tpp) cc_final: 0.8405 (tpp) REVERT: R 69 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.7984 (t80) REVERT: T 69 PHE cc_start: 0.8462 (OUTLIER) cc_final: 0.8130 (t80) REVERT: T 93 MET cc_start: 0.8645 (mmm) cc_final: 0.8273 (mpp) REVERT: U 69 PHE cc_start: 0.8576 (OUTLIER) cc_final: 0.8168 (t80) REVERT: V 69 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8284 (t80) REVERT: W 69 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8142 (t80) REVERT: X 69 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8122 (t80) REVERT: Y 68 PHE cc_start: 0.8577 (m-80) cc_final: 0.8249 (m-80) REVERT: Y 69 PHE cc_start: 0.8652 (OUTLIER) cc_final: 0.8150 (t80) REVERT: Z 93 MET cc_start: 0.8818 (mmm) cc_final: 0.8472 (tpp) REVERT: 0 62 MET cc_start: 0.8457 (mtm) cc_final: 0.8094 (mtm) REVERT: 1 69 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8057 (t80) REVERT: 2 69 PHE cc_start: 0.8585 (OUTLIER) cc_final: 0.8203 (t80) REVERT: 2 93 MET cc_start: 0.8802 (tpp) cc_final: 0.8452 (tpp) REVERT: 3 62 MET cc_start: 0.8314 (mtm) cc_final: 0.8053 (mtm) REVERT: 3 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8125 (t80) REVERT: 4 62 MET cc_start: 0.8520 (mtp) cc_final: 0.8212 (mtm) REVERT: 4 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8149 (t80) REVERT: 8 69 PHE cc_start: 0.8627 (OUTLIER) cc_final: 0.8322 (t80) REVERT: c 68 PHE cc_start: 0.8603 (m-80) cc_final: 0.8302 (m-80) REVERT: c 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8182 (t80) REVERT: e 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8217 (t80) REVERT: f 69 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.8120 (t80) REVERT: g 69 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8144 (t80) REVERT: i 69 PHE cc_start: 0.8640 (OUTLIER) cc_final: 0.8087 (t80) REVERT: j 69 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.8205 (t80) REVERT: j 93 MET cc_start: 0.8730 (tpp) cc_final: 0.8376 (tpp) REVERT: k 62 MET cc_start: 0.8652 (mtp) cc_final: 0.8400 (mtm) REVERT: k 69 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8085 (t80) REVERT: l 62 MET cc_start: 0.8805 (mmp) cc_final: 0.8542 (mmt) REVERT: l 69 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8137 (t80) REVERT: m 93 MET cc_start: 0.8792 (tpp) cc_final: 0.8350 (tpp) REVERT: n 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8250 (t80) REVERT: o 69 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8312 (t80) REVERT: p 69 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.8111 (t80) REVERT: q 69 PHE cc_start: 0.8508 (OUTLIER) cc_final: 0.8108 (t80) REVERT: r 69 PHE cc_start: 0.8606 (OUTLIER) cc_final: 0.8135 (t80) REVERT: r 95 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8811 (mmmt) REVERT: s 69 PHE cc_start: 0.8679 (OUTLIER) cc_final: 0.8208 (t80) REVERT: s 93 MET cc_start: 0.8720 (mmm) cc_final: 0.8482 (mmm) REVERT: t 69 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8211 (t80) REVERT: u 69 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.8222 (t80) REVERT: u 95 LYS cc_start: 0.9028 (mmtt) cc_final: 0.8753 (mmmt) REVERT: x 69 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8249 (t80) REVERT: z 93 MET cc_start: 0.8643 (tpp) cc_final: 0.8322 (tpp) REVERT: AA 69 PHE cc_start: 0.8492 (OUTLIER) cc_final: 0.8239 (t80) REVERT: AB 93 MET cc_start: 0.8733 (tpp) cc_final: 0.8309 (tpp) REVERT: AC 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8076 (t80) REVERT: AD 69 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.8267 (t80) REVERT: AD 95 LYS cc_start: 0.8822 (mmtt) cc_final: 0.8598 (mmmt) REVERT: AE 69 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8347 (t80) REVERT: AG 69 PHE cc_start: 0.8732 (OUTLIER) cc_final: 0.8242 (t80) REVERT: AH 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8046 (t80) REVERT: AH 95 LYS cc_start: 0.8641 (mmmt) cc_final: 0.8390 (mmmt) REVERT: AI 93 MET cc_start: 0.8736 (tpp) cc_final: 0.8329 (tpp) REVERT: AJ 68 PHE cc_start: 0.8515 (m-80) cc_final: 0.8262 (m-80) REVERT: AJ 69 PHE cc_start: 0.8613 (OUTLIER) cc_final: 0.8126 (t80) REVERT: AK 69 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.8121 (t80) REVERT: AK 93 MET cc_start: 0.8793 (tpp) cc_final: 0.8355 (tpp) REVERT: AL 62 MET cc_start: 0.8387 (mtm) cc_final: 0.8033 (mtm) REVERT: AM 62 MET cc_start: 0.8492 (mtp) cc_final: 0.8289 (mtm) REVERT: AM 93 MET cc_start: 0.8651 (tpp) cc_final: 0.8383 (tpp) REVERT: AO 62 MET cc_start: 0.8494 (mtm) cc_final: 0.8184 (mtm) REVERT: AO 69 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.8219 (t80) REVERT: AR 93 MET cc_start: 0.8689 (tpp) cc_final: 0.8419 (tpp) REVERT: AT 69 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8196 (t80) REVERT: AU 69 PHE cc_start: 0.8548 (OUTLIER) cc_final: 0.8288 (t80) REVERT: AV 62 MET cc_start: 0.8292 (mtm) cc_final: 0.8012 (mtm) REVERT: AW 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8157 (t80) REVERT: AX 62 MET cc_start: 0.8516 (mtp) cc_final: 0.8265 (mtm) REVERT: AY 69 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.8075 (t80) REVERT: A1 69 PHE cc_start: 0.8640 (OUTLIER) cc_final: 0.8246 (t80) REVERT: A3 69 PHE cc_start: 0.8608 (OUTLIER) cc_final: 0.8167 (t80) REVERT: A4 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.7920 (t80) REVERT: A4 93 MET cc_start: 0.8663 (tpp) cc_final: 0.8333 (tpp) REVERT: A4 95 LYS cc_start: 0.8560 (mmmt) cc_final: 0.8349 (mmmt) REVERT: A5 69 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8279 (t80) REVERT: A6 69 PHE cc_start: 0.8508 (OUTLIER) cc_final: 0.8152 (t80) REVERT: A6 93 MET cc_start: 0.8642 (tpp) cc_final: 0.8332 (tpp) REVERT: A7 62 MET cc_start: 0.8324 (mtm) cc_final: 0.8014 (mtm) REVERT: A7 69 PHE cc_start: 0.8406 (OUTLIER) cc_final: 0.8054 (t80) REVERT: A7 93 MET cc_start: 0.8576 (mmm) cc_final: 0.8368 (mmm) REVERT: A8 8 PHE cc_start: 0.7837 (t80) cc_final: 0.7481 (t80) REVERT: BA 62 MET cc_start: 0.8783 (mmp) cc_final: 0.8544 (mmt) REVERT: BA 69 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8246 (t80) REVERT: BB 69 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8152 (t80) REVERT: BC 69 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8297 (t80) REVERT: BC 93 MET cc_start: 0.8602 (tpp) cc_final: 0.8390 (tpp) REVERT: A 69 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.8306 (t80) REVERT: A 93 MET cc_start: 0.8762 (tpp) cc_final: 0.8396 (tpp) REVERT: BD 69 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.8249 (t80) REVERT: BF 69 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.8067 (t80) REVERT: BG 69 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.8398 (t80) REVERT: BH 69 PHE cc_start: 0.8535 (OUTLIER) cc_final: 0.8194 (t80) REVERT: BJ 69 PHE cc_start: 0.8628 (OUTLIER) cc_final: 0.8142 (t80) REVERT: BL 69 PHE cc_start: 0.8581 (OUTLIER) cc_final: 0.8032 (t80) REVERT: BM 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8306 (t80) REVERT: BP 62 MET cc_start: 0.8462 (mtm) cc_final: 0.8129 (mtm) REVERT: BP 93 MET cc_start: 0.8855 (tpp) cc_final: 0.8320 (tpp) REVERT: BQ 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8149 (t80) REVERT: BR 93 MET cc_start: 0.8631 (tpp) cc_final: 0.8422 (tpp) REVERT: BS 62 MET cc_start: 0.8380 (mtm) cc_final: 0.8100 (mtm) REVERT: BS 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8213 (t80) REVERT: BV 69 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.8216 (t80) REVERT: BW 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8103 (t80) REVERT: BY 69 PHE cc_start: 0.8632 (OUTLIER) cc_final: 0.8089 (t80) REVERT: BZ 69 PHE cc_start: 0.8606 (OUTLIER) cc_final: 0.8251 (t80) REVERT: B0 69 PHE cc_start: 0.8574 (OUTLIER) cc_final: 0.8195 (t80) REVERT: B1 69 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8262 (t80) REVERT: B2 69 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.8405 (t80) REVERT: B2 93 MET cc_start: 0.8607 (tpp) cc_final: 0.8260 (tpp) REVERT: B2 95 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8546 (mmmt) REVERT: B4 62 MET cc_start: 0.8571 (mtp) cc_final: 0.8299 (mtm) REVERT: B5 62 MET cc_start: 0.8193 (mtm) cc_final: 0.7916 (mtm) REVERT: B5 68 PHE cc_start: 0.8425 (m-80) cc_final: 0.8070 (m-80) REVERT: B5 69 PHE cc_start: 0.8600 (OUTLIER) cc_final: 0.8154 (t80) REVERT: B6 93 MET cc_start: 0.8820 (tpp) cc_final: 0.8417 (tpp) REVERT: B7 62 MET cc_start: 0.8339 (mtm) cc_final: 0.7929 (mtm) REVERT: B7 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8047 (t80) REVERT: B8 69 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8282 (t80) REVERT: B9 69 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8203 (t80) REVERT: CB 69 PHE cc_start: 0.8495 (OUTLIER) cc_final: 0.8077 (t80) REVERT: CC 69 PHE cc_start: 0.8588 (OUTLIER) cc_final: 0.8197 (t80) REVERT: CD 93 MET cc_start: 0.8570 (tpp) cc_final: 0.8291 (tpp) REVERT: CE 69 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.7873 (t80) REVERT: CF 69 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.8298 (t80) REVERT: CF 93 MET cc_start: 0.8802 (tpp) cc_final: 0.8394 (tpp) REVERT: CG 93 MET cc_start: 0.8835 (tpp) cc_final: 0.8524 (tpp) REVERT: CH 69 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.8323 (t80) REVERT: CI 62 MET cc_start: 0.8350 (mtm) cc_final: 0.8116 (mtm) REVERT: CI 69 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8254 (t80) REVERT: CJ 59 ILE cc_start: 0.8865 (OUTLIER) cc_final: 0.8543 (pt) REVERT: CJ 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8218 (t80) REVERT: CL 69 PHE cc_start: 0.8613 (OUTLIER) cc_final: 0.8207 (t80) REVERT: CM 69 PHE cc_start: 0.8565 (OUTLIER) cc_final: 0.8213 (t80) REVERT: CO 69 PHE cc_start: 0.8441 (OUTLIER) cc_final: 0.8219 (t80) REVERT: CQ 62 MET cc_start: 0.8373 (mtm) cc_final: 0.8060 (mtm) REVERT: CQ 69 PHE cc_start: 0.8612 (OUTLIER) cc_final: 0.8254 (t80) REVERT: CQ 93 MET cc_start: 0.8764 (tpp) cc_final: 0.8378 (tpp) REVERT: CR 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8059 (t80) REVERT: CT 69 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8085 (t80) REVERT: CV 69 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.8376 (t80) REVERT: CX 69 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.8290 (t80) REVERT: CX 93 MET cc_start: 0.8843 (tpp) cc_final: 0.8502 (tpp) REVERT: CY 69 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.8026 (t80) REVERT: CZ 69 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8273 (t80) REVERT: C0 69 PHE cc_start: 0.8700 (OUTLIER) cc_final: 0.8272 (t80) REVERT: C1 69 PHE cc_start: 0.8580 (OUTLIER) cc_final: 0.8280 (t80) REVERT: C2 69 PHE cc_start: 0.8507 (OUTLIER) cc_final: 0.8203 (t80) REVERT: C3 69 PHE cc_start: 0.8529 (OUTLIER) cc_final: 0.8292 (t80) REVERT: C4 69 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.8171 (t80) REVERT: C5 69 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.8233 (t80) REVERT: C6 62 MET cc_start: 0.8339 (mtm) cc_final: 0.7989 (mtm) REVERT: C7 69 PHE cc_start: 0.8608 (OUTLIER) cc_final: 0.8094 (t80) REVERT: C8 69 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.8241 (t80) REVERT: DB 69 PHE cc_start: 0.8576 (OUTLIER) cc_final: 0.8153 (t80) REVERT: DC 69 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.8041 (t80) REVERT: DF 69 PHE cc_start: 0.8621 (OUTLIER) cc_final: 0.8207 (t80) REVERT: DG 69 PHE cc_start: 0.8468 (OUTLIER) cc_final: 0.8179 (t80) REVERT: DH 62 MET cc_start: 0.8637 (mtp) cc_final: 0.8275 (mtp) REVERT: DH 69 PHE cc_start: 0.8490 (OUTLIER) cc_final: 0.8182 (t80) REVERT: DI 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8172 (t80) REVERT: DJ 69 PHE cc_start: 0.8504 (OUTLIER) cc_final: 0.8147 (t80) REVERT: DK 69 PHE cc_start: 0.8700 (OUTLIER) cc_final: 0.8146 (t80) REVERT: DL 69 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.8329 (t80) REVERT: DL 93 MET cc_start: 0.8850 (tpp) cc_final: 0.8410 (tpp) REVERT: DM 69 PHE cc_start: 0.8662 (OUTLIER) cc_final: 0.8217 (t80) REVERT: DO 69 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8346 (t80) REVERT: DP 62 MET cc_start: 0.8281 (mtm) cc_final: 0.8040 (mtm) REVERT: DP 69 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.8281 (t80) REVERT: DQ 62 MET cc_start: 0.8418 (mtp) cc_final: 0.8159 (mtm) REVERT: DQ 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.8227 (t80) REVERT: DR 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.8128 (t80) REVERT: DS 69 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8349 (t80) REVERT: DU 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8371 (t80) REVERT: DU 93 MET cc_start: 0.8537 (mmm) cc_final: 0.8335 (tpp) REVERT: DV 62 MET cc_start: 0.8181 (mtm) cc_final: 0.7924 (mtm) REVERT: DV 69 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.8034 (t80) REVERT: DY 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8105 (t80) REVERT: D1 69 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8229 (t80) REVERT: D2 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8178 (t80) outliers start: 204 outliers final: 43 residues processed: 2661 average time/residue: 1.1541 time to fit residues: 5444.1285 Evaluate side-chains 2676 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 2506 time to evaluate : 11.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 1 residue 94 GLU Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 34 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 59 ILE Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 1.9990 chunk 692 optimal weight: 4.9990 chunk 1036 optimal weight: 9.9990 chunk 522 optimal weight: 9.9990 chunk 340 optimal weight: 5.9990 chunk 336 optimal weight: 5.9990 chunk 1102 optimal weight: 30.0000 chunk 1181 optimal weight: 1.9990 chunk 857 optimal weight: 1.9990 chunk 161 optimal weight: 4.9990 chunk 1363 optimal weight: 0.7980 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN J 56 HIS T 56 HIS T 60 ASN 3 60 ASN 4 60 ASN 7 56 HIS u 56 HIS AO 56 HIS AV 56 HIS AX 60 ASN BF 56 HIS BQ 60 ASN CB 56 HIS CB 60 ASN CO 56 HIS CO 60 ASN CU 56 HIS C2 56 HIS DD 56 HIS DF 56 HIS DF 60 ASN DJ 56 HIS DK 60 ASN DO 60 ASN DS 56 HIS DT 56 HIS DT 60 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8626 moved from start: 0.2984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 140200 Z= 0.250 Angle : 0.693 10.208 191800 Z= 0.351 Chirality : 0.042 0.192 25200 Planarity : 0.006 0.044 23000 Dihedral : 4.049 24.176 19000 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 10.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 1.38 % Allowed : 23.99 % Favored : 74.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.15 (0.06), residues: 18400 helix: 3.13 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.35 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISAD 56 PHE 0.028 0.001 PHE g 34 TYR 0.013 0.001 TYRB3 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 2706 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 2499 time to evaluate : 11.056 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8582 (OUTLIER) cc_final: 0.8224 (t80) REVERT: E 69 PHE cc_start: 0.8625 (OUTLIER) cc_final: 0.8014 (t80) REVERT: F 95 LYS cc_start: 0.8726 (OUTLIER) cc_final: 0.7854 (tmtt) REVERT: H 68 PHE cc_start: 0.8704 (m-80) cc_final: 0.8411 (m-80) REVERT: H 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8165 (t80) REVERT: H 95 LYS cc_start: 0.8618 (OUTLIER) cc_final: 0.7324 (tmtt) REVERT: I 69 PHE cc_start: 0.8629 (OUTLIER) cc_final: 0.8230 (t80) REVERT: I 93 MET cc_start: 0.8850 (tpp) cc_final: 0.8401 (tpp) REVERT: J 62 MET cc_start: 0.8349 (mtm) cc_final: 0.8076 (mtm) REVERT: J 68 PHE cc_start: 0.8562 (m-80) cc_final: 0.8256 (m-80) REVERT: J 69 PHE cc_start: 0.8657 (OUTLIER) cc_final: 0.8140 (t80) REVERT: L 69 PHE cc_start: 0.8699 (OUTLIER) cc_final: 0.8136 (t80) REVERT: M 69 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.8296 (t80) REVERT: O 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8320 (t80) REVERT: P 69 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8197 (t80) REVERT: P 93 MET cc_start: 0.8747 (tpp) cc_final: 0.8397 (tpp) REVERT: Q 62 MET cc_start: 0.8374 (mtm) cc_final: 0.8119 (mtm) REVERT: R 62 MET cc_start: 0.8114 (mtm) cc_final: 0.7871 (mtm) REVERT: R 69 PHE cc_start: 0.8662 (OUTLIER) cc_final: 0.8004 (t80) REVERT: T 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8149 (t80) REVERT: T 93 MET cc_start: 0.8636 (mmm) cc_final: 0.8250 (mpp) REVERT: U 69 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.8190 (t80) REVERT: U 94 GLU cc_start: 0.8641 (pm20) cc_final: 0.8437 (pm20) REVERT: V 69 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.8278 (t80) REVERT: W 69 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8187 (t80) REVERT: X 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8249 (t80) REVERT: Y 62 MET cc_start: 0.8314 (mtm) cc_final: 0.7961 (mtm) REVERT: Y 68 PHE cc_start: 0.8554 (m-80) cc_final: 0.8243 (m-80) REVERT: Y 69 PHE cc_start: 0.8697 (OUTLIER) cc_final: 0.8186 (t80) REVERT: Z 93 MET cc_start: 0.8818 (mmm) cc_final: 0.8484 (tpp) REVERT: 0 62 MET cc_start: 0.8454 (mtm) cc_final: 0.8098 (mtm) REVERT: 1 69 PHE cc_start: 0.8651 (OUTLIER) cc_final: 0.8094 (t80) REVERT: 2 69 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8196 (t80) REVERT: 2 93 MET cc_start: 0.8800 (tpp) cc_final: 0.8458 (tpp) REVERT: 3 62 MET cc_start: 0.8318 (mtm) cc_final: 0.8094 (mtm) REVERT: 3 69 PHE cc_start: 0.8687 (OUTLIER) cc_final: 0.8148 (t80) REVERT: 4 62 MET cc_start: 0.8569 (mtp) cc_final: 0.8251 (mtm) REVERT: 4 69 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.8182 (t80) REVERT: 8 69 PHE cc_start: 0.8681 (OUTLIER) cc_final: 0.8379 (t80) REVERT: c 68 PHE cc_start: 0.8611 (m-80) cc_final: 0.8328 (m-80) REVERT: c 69 PHE cc_start: 0.8644 (OUTLIER) cc_final: 0.8218 (t80) REVERT: e 69 PHE cc_start: 0.8552 (OUTLIER) cc_final: 0.8235 (t80) REVERT: f 69 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8145 (t80) REVERT: g 69 PHE cc_start: 0.8721 (OUTLIER) cc_final: 0.8115 (t80) REVERT: i 69 PHE cc_start: 0.8698 (OUTLIER) cc_final: 0.8119 (t80) REVERT: j 69 PHE cc_start: 0.8649 (OUTLIER) cc_final: 0.8257 (t80) REVERT: j 93 MET cc_start: 0.8716 (tpp) cc_final: 0.8315 (tpp) REVERT: k 62 MET cc_start: 0.8654 (mtp) cc_final: 0.8419 (mtm) REVERT: k 69 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.8098 (t80) REVERT: l 62 MET cc_start: 0.8826 (mmp) cc_final: 0.8558 (mmt) REVERT: l 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8183 (t80) REVERT: m 93 MET cc_start: 0.8828 (tpp) cc_final: 0.8388 (tpp) REVERT: n 69 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.8207 (t80) REVERT: o 69 PHE cc_start: 0.8580 (OUTLIER) cc_final: 0.8340 (t80) REVERT: p 68 PHE cc_start: 0.8518 (m-80) cc_final: 0.8315 (m-80) REVERT: p 69 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8162 (t80) REVERT: q 69 PHE cc_start: 0.8575 (OUTLIER) cc_final: 0.8149 (t80) REVERT: s 69 PHE cc_start: 0.8707 (OUTLIER) cc_final: 0.8229 (t80) REVERT: s 93 MET cc_start: 0.8755 (mmm) cc_final: 0.8502 (mmm) REVERT: t 69 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8239 (t80) REVERT: u 69 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.8282 (t80) REVERT: x 69 PHE cc_start: 0.8570 (OUTLIER) cc_final: 0.8244 (t80) REVERT: z 93 MET cc_start: 0.8674 (tpp) cc_final: 0.8334 (tpp) REVERT: AA 69 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8240 (t80) REVERT: AB 93 MET cc_start: 0.8752 (tpp) cc_final: 0.8348 (tpp) REVERT: AC 69 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8023 (t80) REVERT: AD 69 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.8341 (t80) REVERT: AE 69 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8382 (t80) REVERT: AF 93 MET cc_start: 0.8636 (tpp) cc_final: 0.8312 (mpp) REVERT: AH 69 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8058 (t80) REVERT: AH 95 LYS cc_start: 0.8632 (mmmt) cc_final: 0.8400 (mmmt) REVERT: AI 93 MET cc_start: 0.8743 (tpp) cc_final: 0.8337 (tpp) REVERT: AJ 68 PHE cc_start: 0.8529 (m-80) cc_final: 0.8275 (m-80) REVERT: AJ 69 PHE cc_start: 0.8654 (OUTLIER) cc_final: 0.8107 (t80) REVERT: AK 69 PHE cc_start: 0.8608 (OUTLIER) cc_final: 0.8164 (t80) REVERT: AK 93 MET cc_start: 0.8741 (tpp) cc_final: 0.8323 (tpp) REVERT: AL 62 MET cc_start: 0.8373 (mtm) cc_final: 0.8016 (mtm) REVERT: AM 62 MET cc_start: 0.8504 (mtp) cc_final: 0.8294 (mtm) REVERT: AO 62 MET cc_start: 0.8424 (mtm) cc_final: 0.8117 (mtm) REVERT: AO 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8232 (t80) REVERT: AO 93 MET cc_start: 0.8634 (tpp) cc_final: 0.8425 (tpp) REVERT: AR 93 MET cc_start: 0.8697 (tpp) cc_final: 0.8417 (tpp) REVERT: AS 95 LYS cc_start: 0.8707 (mmmt) cc_final: 0.8457 (mmmt) REVERT: AT 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8236 (t80) REVERT: AU 69 PHE cc_start: 0.8598 (OUTLIER) cc_final: 0.8313 (t80) REVERT: AV 62 MET cc_start: 0.8292 (mtm) cc_final: 0.8013 (mtm) REVERT: AW 69 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8118 (t80) REVERT: AY 69 PHE cc_start: 0.8665 (OUTLIER) cc_final: 0.8041 (t80) REVERT: A1 69 PHE cc_start: 0.8688 (OUTLIER) cc_final: 0.8268 (t80) REVERT: A3 69 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8190 (t80) REVERT: A4 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7956 (t80) REVERT: A4 93 MET cc_start: 0.8691 (tpp) cc_final: 0.8377 (tpp) REVERT: A5 69 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8278 (t80) REVERT: A6 69 PHE cc_start: 0.8552 (OUTLIER) cc_final: 0.8173 (t80) REVERT: A6 93 MET cc_start: 0.8656 (tpp) cc_final: 0.8342 (tpp) REVERT: A7 62 MET cc_start: 0.8338 (mtm) cc_final: 0.8066 (mtp) REVERT: A7 93 MET cc_start: 0.8582 (mmm) cc_final: 0.8373 (mmm) REVERT: A8 8 PHE cc_start: 0.7769 (t80) cc_final: 0.7559 (t80) REVERT: BA 62 MET cc_start: 0.8773 (mmp) cc_final: 0.8543 (mmt) REVERT: BA 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8267 (t80) REVERT: BA 93 MET cc_start: 0.8723 (mmm) cc_final: 0.8519 (tpp) REVERT: BB 69 PHE cc_start: 0.8696 (OUTLIER) cc_final: 0.8146 (t80) REVERT: BC 69 PHE cc_start: 0.8694 (OUTLIER) cc_final: 0.8324 (t80) REVERT: BC 93 MET cc_start: 0.8660 (tpp) cc_final: 0.8437 (tpp) REVERT: A 69 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8327 (t80) REVERT: A 93 MET cc_start: 0.8819 (tpp) cc_final: 0.8439 (tpp) REVERT: BD 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8304 (t80) REVERT: BF 69 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8131 (t80) REVERT: BG 69 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8420 (t80) REVERT: BH 69 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.8220 (t80) REVERT: BI 62 MET cc_start: 0.8756 (mmp) cc_final: 0.8536 (mmt) REVERT: BJ 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8195 (t80) REVERT: BL 69 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.8071 (t80) REVERT: BM 69 PHE cc_start: 0.8613 (OUTLIER) cc_final: 0.8367 (t80) REVERT: BP 62 MET cc_start: 0.8433 (mtm) cc_final: 0.8216 (mtm) REVERT: BP 93 MET cc_start: 0.8918 (tpp) cc_final: 0.8424 (tpp) REVERT: BQ 69 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8213 (t80) REVERT: BS 62 MET cc_start: 0.8396 (mtm) cc_final: 0.8110 (mtm) REVERT: BS 69 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8228 (t80) REVERT: BV 69 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8225 (t80) REVERT: BW 69 PHE cc_start: 0.8731 (OUTLIER) cc_final: 0.8197 (t80) REVERT: BY 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8112 (t80) REVERT: BZ 69 PHE cc_start: 0.8671 (OUTLIER) cc_final: 0.8273 (t80) REVERT: B0 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8213 (t80) REVERT: B1 69 PHE cc_start: 0.8646 (OUTLIER) cc_final: 0.8284 (t80) REVERT: B2 69 PHE cc_start: 0.8716 (OUTLIER) cc_final: 0.8430 (t80) REVERT: B2 93 MET cc_start: 0.8598 (tpp) cc_final: 0.8268 (tpp) REVERT: B4 62 MET cc_start: 0.8552 (mtp) cc_final: 0.8340 (mtm) REVERT: B5 62 MET cc_start: 0.8225 (mtm) cc_final: 0.7927 (mtm) REVERT: B5 68 PHE cc_start: 0.8433 (m-80) cc_final: 0.8077 (m-80) REVERT: B5 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8149 (t80) REVERT: B6 93 MET cc_start: 0.8839 (tpp) cc_final: 0.8373 (tpp) REVERT: B7 62 MET cc_start: 0.8368 (mtm) cc_final: 0.7960 (mtm) REVERT: B7 69 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8012 (t80) REVERT: B7 93 MET cc_start: 0.8783 (tpp) cc_final: 0.8255 (tpp) REVERT: B8 69 PHE cc_start: 0.8744 (OUTLIER) cc_final: 0.8317 (t80) REVERT: B9 69 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8281 (t80) REVERT: CA 69 PHE cc_start: 0.8587 (OUTLIER) cc_final: 0.8281 (t80) REVERT: CB 62 MET cc_start: 0.8404 (mtm) cc_final: 0.8203 (mtm) REVERT: CB 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8071 (t80) REVERT: CC 69 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.8196 (t80) REVERT: CD 93 MET cc_start: 0.8612 (tpp) cc_final: 0.8339 (tpp) REVERT: CE 69 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.7918 (t80) REVERT: CF 69 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8319 (t80) REVERT: CF 93 MET cc_start: 0.8840 (tpp) cc_final: 0.8401 (tpp) REVERT: CG 93 MET cc_start: 0.8849 (tpp) cc_final: 0.8561 (tpp) REVERT: CH 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8368 (t80) REVERT: CI 62 MET cc_start: 0.8359 (mtm) cc_final: 0.8131 (mtm) REVERT: CI 69 PHE cc_start: 0.8737 (OUTLIER) cc_final: 0.8313 (t80) REVERT: CJ 69 PHE cc_start: 0.8548 (OUTLIER) cc_final: 0.8242 (t80) REVERT: CL 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8238 (t80) REVERT: CM 69 PHE cc_start: 0.8609 (OUTLIER) cc_final: 0.8248 (t80) REVERT: CO 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8299 (t80) REVERT: CP 69 PHE cc_start: 0.8544 (OUTLIER) cc_final: 0.8191 (t80) REVERT: CQ 62 MET cc_start: 0.8360 (mtm) cc_final: 0.8054 (mtm) REVERT: CQ 69 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8283 (t80) REVERT: CQ 93 MET cc_start: 0.8788 (tpp) cc_final: 0.8414 (tpp) REVERT: CR 62 MET cc_start: 0.8278 (mtm) cc_final: 0.8046 (mtm) REVERT: CR 69 PHE cc_start: 0.8714 (OUTLIER) cc_final: 0.8102 (t80) REVERT: CT 69 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8132 (t80) REVERT: CV 69 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8338 (t80) REVERT: CX 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8327 (t80) REVERT: CX 93 MET cc_start: 0.8844 (tpp) cc_final: 0.8493 (tpp) REVERT: CY 69 PHE cc_start: 0.8747 (OUTLIER) cc_final: 0.8077 (t80) REVERT: CZ 69 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8293 (t80) REVERT: C0 69 PHE cc_start: 0.8748 (OUTLIER) cc_final: 0.8298 (t80) REVERT: C1 69 PHE cc_start: 0.8626 (OUTLIER) cc_final: 0.8310 (t80) REVERT: C2 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8225 (t80) REVERT: C3 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.8284 (t80) REVERT: C4 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8193 (t80) REVERT: C5 69 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.8274 (t80) REVERT: C6 59 ILE cc_start: 0.8953 (OUTLIER) cc_final: 0.8675 (pt) REVERT: C6 62 MET cc_start: 0.8342 (mtm) cc_final: 0.7992 (mtm) REVERT: C7 69 PHE cc_start: 0.8651 (OUTLIER) cc_final: 0.8117 (t80) REVERT: C8 69 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.8282 (t80) REVERT: DB 69 PHE cc_start: 0.8615 (OUTLIER) cc_final: 0.8185 (t80) REVERT: DC 69 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.8058 (t80) REVERT: DF 69 PHE cc_start: 0.8650 (OUTLIER) cc_final: 0.8250 (t80) REVERT: DG 69 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8203 (t80) REVERT: DH 62 MET cc_start: 0.8602 (mtp) cc_final: 0.8286 (mtp) REVERT: DH 69 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.8245 (t80) REVERT: DI 69 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8208 (t80) REVERT: DJ 69 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8174 (t80) REVERT: DK 69 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8165 (t80) REVERT: DL 69 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8350 (t80) REVERT: DL 93 MET cc_start: 0.8864 (tpp) cc_final: 0.8421 (tpp) REVERT: DO 69 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8377 (t80) REVERT: DP 62 MET cc_start: 0.8361 (mtm) cc_final: 0.8102 (mtm) REVERT: DP 69 PHE cc_start: 0.8716 (OUTLIER) cc_final: 0.8282 (t80) REVERT: DQ 62 MET cc_start: 0.8449 (mtp) cc_final: 0.8227 (mtm) REVERT: DQ 69 PHE cc_start: 0.8548 (OUTLIER) cc_final: 0.8248 (t80) REVERT: DR 69 PHE cc_start: 0.8582 (OUTLIER) cc_final: 0.8153 (t80) REVERT: DS 69 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8376 (t80) REVERT: DS 93 MET cc_start: 0.8526 (tpp) cc_final: 0.8152 (mpp) REVERT: DU 69 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.8375 (t80) REVERT: DU 93 MET cc_start: 0.8560 (mmm) cc_final: 0.8359 (tpp) REVERT: DV 62 MET cc_start: 0.8201 (mtm) cc_final: 0.7947 (mtm) REVERT: DV 69 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8053 (t80) REVERT: DW 93 MET cc_start: 0.8775 (tpp) cc_final: 0.8569 (tpp) REVERT: DX 95 LYS cc_start: 0.8905 (mmtt) cc_final: 0.8619 (mmmt) REVERT: DY 62 MET cc_start: 0.8478 (mtm) cc_final: 0.8259 (mtm) REVERT: DY 68 PHE cc_start: 0.8569 (m-80) cc_final: 0.8369 (m-80) REVERT: DY 69 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8112 (t80) REVERT: D1 69 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8222 (t80) REVERT: D2 69 PHE cc_start: 0.8727 (OUTLIER) cc_final: 0.8206 (t80) outliers start: 207 outliers final: 49 residues processed: 2557 average time/residue: 1.1396 time to fit residues: 5146.6898 Evaluate side-chains 2643 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 2467 time to evaluate : 10.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 59 ILE Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 69 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 7.9990 chunk 1662 optimal weight: 0.8980 chunk 1516 optimal weight: 0.0980 chunk 1616 optimal weight: 0.9990 chunk 1661 optimal weight: 5.9990 chunk 973 optimal weight: 0.9990 chunk 704 optimal weight: 0.9990 chunk 1269 optimal weight: 0.9980 chunk 496 optimal weight: 9.9990 chunk 1460 optimal weight: 3.9990 chunk 1529 optimal weight: 9.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 56 HIS J 60 ASN N 56 HIS U 56 HIS 5 60 ASN s 56 HIS s 60 ASN v 56 HIS AI 60 ASN AL 60 ASN AO 60 ASN AV 56 HIS AV 60 ASN AX 56 HIS AX 60 ASN BD 60 ASN BM 60 ASN BR 56 HIS BT 60 ASN B5 60 ASN CG 60 ASN CJ 56 HIS CO 56 HIS CV 56 HIS CV 60 ASN C0 60 ASN C2 56 HIS DD 56 HIS DG 56 HIS DP 56 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8587 moved from start: 0.3267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 140200 Z= 0.225 Angle : 0.693 10.476 191800 Z= 0.352 Chirality : 0.041 0.217 25200 Planarity : 0.006 0.045 23000 Dihedral : 4.084 26.955 19000 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 1.39 % Allowed : 24.29 % Favored : 74.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.05 (0.06), residues: 18400 helix: 3.06 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.41 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISBY 56 PHE 0.024 0.001 PHE g 34 TYR 0.011 0.000 TYRB3 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 2879 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 2670 time to evaluate : 11.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8400 (OUTLIER) cc_final: 0.8129 (t80) REVERT: B 93 MET cc_start: 0.8608 (mmm) cc_final: 0.8397 (tpp) REVERT: C 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.7960 (t80) REVERT: E 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.7997 (t80) REVERT: F 95 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.7687 (tmtt) REVERT: H 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.8177 (t80) REVERT: H 95 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.7480 (tttt) REVERT: I 69 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.8132 (t80) REVERT: I 93 MET cc_start: 0.8773 (tpp) cc_final: 0.8496 (tpp) REVERT: J 62 MET cc_start: 0.8361 (mtm) cc_final: 0.8001 (mtm) REVERT: J 68 PHE cc_start: 0.8555 (m-80) cc_final: 0.8259 (m-80) REVERT: J 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.8079 (t80) REVERT: L 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8113 (t80) REVERT: M 93 MET cc_start: 0.8790 (mmm) cc_final: 0.8544 (tpp) REVERT: O 69 PHE cc_start: 0.8516 (OUTLIER) cc_final: 0.8276 (t80) REVERT: P 69 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.8189 (t80) REVERT: P 93 MET cc_start: 0.8716 (tpp) cc_final: 0.8272 (tpp) REVERT: Q 62 MET cc_start: 0.8234 (mtm) cc_final: 0.7966 (mtm) REVERT: R 59 ILE cc_start: 0.8897 (OUTLIER) cc_final: 0.8626 (pt) REVERT: R 69 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.7947 (t80) REVERT: R 95 LYS cc_start: 0.8852 (mmtt) cc_final: 0.8614 (mmmt) REVERT: T 69 PHE cc_start: 0.8275 (OUTLIER) cc_final: 0.8014 (t80) REVERT: T 93 MET cc_start: 0.8686 (mmm) cc_final: 0.8287 (mpp) REVERT: W 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.8076 (t80) REVERT: X 69 PHE cc_start: 0.8469 (OUTLIER) cc_final: 0.8132 (t80) REVERT: Y 62 MET cc_start: 0.8308 (mtm) cc_final: 0.7964 (mtm) REVERT: Y 69 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.8027 (t80) REVERT: Z 93 MET cc_start: 0.8797 (mmm) cc_final: 0.8528 (tpp) REVERT: 0 62 MET cc_start: 0.8398 (mtm) cc_final: 0.8052 (mtm) REVERT: 0 69 PHE cc_start: 0.8363 (OUTLIER) cc_final: 0.8040 (t80) REVERT: 1 69 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.7984 (t80) REVERT: 2 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.8207 (t80) REVERT: 2 93 MET cc_start: 0.8751 (tpp) cc_final: 0.8369 (tpp) REVERT: 3 62 MET cc_start: 0.8307 (mtm) cc_final: 0.8058 (mtm) REVERT: 3 69 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8157 (t80) REVERT: 4 69 PHE cc_start: 0.8400 (OUTLIER) cc_final: 0.8076 (t80) REVERT: 7 69 PHE cc_start: 0.8410 (OUTLIER) cc_final: 0.8065 (t80) REVERT: 8 69 PHE cc_start: 0.8403 (OUTLIER) cc_final: 0.8169 (t80) REVERT: a 69 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.8140 (t80) REVERT: a 93 MET cc_start: 0.8578 (tpp) cc_final: 0.8240 (mpp) REVERT: c 68 PHE cc_start: 0.8574 (m-80) cc_final: 0.8278 (m-80) REVERT: c 69 PHE cc_start: 0.8457 (OUTLIER) cc_final: 0.8107 (t80) REVERT: d 69 PHE cc_start: 0.8529 (OUTLIER) cc_final: 0.8065 (t80) REVERT: e 69 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.8078 (t80) REVERT: f 69 PHE cc_start: 0.8282 (OUTLIER) cc_final: 0.8062 (t80) REVERT: g 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8122 (t80) REVERT: h 93 MET cc_start: 0.8537 (tpp) cc_final: 0.8192 (mpp) REVERT: i 69 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.8020 (t80) REVERT: j 69 PHE cc_start: 0.8451 (OUTLIER) cc_final: 0.8191 (t80) REVERT: k 69 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.8174 (t80) REVERT: l 62 MET cc_start: 0.8800 (mmp) cc_final: 0.8531 (mmt) REVERT: l 69 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.8103 (t80) REVERT: m 93 MET cc_start: 0.8796 (tpp) cc_final: 0.8374 (tpp) REVERT: p 69 PHE cc_start: 0.8415 (OUTLIER) cc_final: 0.8092 (t80) REVERT: q 69 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.8111 (t80) REVERT: r 69 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.8134 (t80) REVERT: s 69 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.8126 (t80) REVERT: t 69 PHE cc_start: 0.8366 (OUTLIER) cc_final: 0.8045 (t80) REVERT: w 69 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.8280 (t80) REVERT: z 93 MET cc_start: 0.8671 (tpp) cc_final: 0.8310 (tpp) REVERT: AB 93 MET cc_start: 0.8829 (tpp) cc_final: 0.8326 (tpp) REVERT: AC 69 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.7992 (t80) REVERT: AE 69 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8323 (t80) REVERT: AG 69 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8210 (t80) REVERT: AH 62 MET cc_start: 0.8627 (mmp) cc_final: 0.8205 (mpp) REVERT: AH 69 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7990 (t80) REVERT: AH 95 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8421 (mmmt) REVERT: AI 93 MET cc_start: 0.8758 (tpp) cc_final: 0.8442 (tpp) REVERT: AJ 68 PHE cc_start: 0.8465 (m-80) cc_final: 0.8237 (m-80) REVERT: AJ 69 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.8114 (t80) REVERT: AK 69 PHE cc_start: 0.8355 (OUTLIER) cc_final: 0.8118 (t80) REVERT: AK 93 MET cc_start: 0.8772 (tpp) cc_final: 0.8360 (tpp) REVERT: AL 62 MET cc_start: 0.8346 (mtm) cc_final: 0.8023 (mtm) REVERT: AL 69 PHE cc_start: 0.8359 (OUTLIER) cc_final: 0.8089 (t80) REVERT: AO 93 MET cc_start: 0.8717 (tpp) cc_final: 0.8513 (tpp) REVERT: AP 69 PHE cc_start: 0.8407 (OUTLIER) cc_final: 0.7967 (t80) REVERT: AR 93 MET cc_start: 0.8636 (tpp) cc_final: 0.8378 (tpp) REVERT: AS 95 LYS cc_start: 0.8562 (mmmt) cc_final: 0.8307 (mmmt) REVERT: AT 69 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.8159 (t80) REVERT: AU 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.8220 (t80) REVERT: AV 62 MET cc_start: 0.8287 (mtm) cc_final: 0.8005 (mtm) REVERT: AW 68 PHE cc_start: 0.8535 (m-80) cc_final: 0.8312 (m-80) REVERT: AW 69 PHE cc_start: 0.8417 (OUTLIER) cc_final: 0.8081 (t80) REVERT: AX 69 PHE cc_start: 0.8190 (OUTLIER) cc_final: 0.7861 (t80) REVERT: AX 73 TYR cc_start: 0.8350 (m-80) cc_final: 0.7380 (m-80) REVERT: AY 69 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7966 (t80) REVERT: A1 69 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.8135 (t80) REVERT: A3 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8146 (t80) REVERT: A4 69 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.8052 (t80) REVERT: A4 93 MET cc_start: 0.8656 (tpp) cc_final: 0.8304 (tpp) REVERT: A6 69 PHE cc_start: 0.8364 (OUTLIER) cc_final: 0.8104 (t80) REVERT: A6 93 MET cc_start: 0.8609 (tpp) cc_final: 0.8253 (tpp) REVERT: A7 62 MET cc_start: 0.8288 (mtm) cc_final: 0.8019 (mtm) REVERT: A7 69 PHE cc_start: 0.8281 (OUTLIER) cc_final: 0.8041 (t80) REVERT: A9 69 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.8155 (t80) REVERT: BA 62 MET cc_start: 0.8729 (mmp) cc_final: 0.8508 (mmt) REVERT: BB 69 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.8213 (t80) REVERT: A 93 MET cc_start: 0.8900 (tpp) cc_final: 0.8520 (tpp) REVERT: BF 68 PHE cc_start: 0.8480 (m-80) cc_final: 0.8233 (m-80) REVERT: BF 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.8001 (t80) REVERT: BH 69 PHE cc_start: 0.8380 (OUTLIER) cc_final: 0.8179 (t80) REVERT: BJ 69 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.8073 (t80) REVERT: BL 69 PHE cc_start: 0.8428 (OUTLIER) cc_final: 0.7974 (t80) REVERT: BM 69 PHE cc_start: 0.8490 (OUTLIER) cc_final: 0.8249 (t80) REVERT: BN 62 MET cc_start: 0.8631 (mmm) cc_final: 0.8251 (mpp) REVERT: BP 93 MET cc_start: 0.8884 (tpp) cc_final: 0.8349 (tpp) REVERT: BS 62 MET cc_start: 0.8355 (mtm) cc_final: 0.8078 (mtm) REVERT: BS 69 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8225 (t80) REVERT: BU 69 PHE cc_start: 0.8437 (OUTLIER) cc_final: 0.8012 (t80) REVERT: BV 69 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.8140 (t80) REVERT: BW 69 PHE cc_start: 0.8570 (OUTLIER) cc_final: 0.8073 (t80) REVERT: BX 69 PHE cc_start: 0.8259 (OUTLIER) cc_final: 0.7695 (t80) REVERT: BY 69 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8238 (t80) REVERT: BZ 69 PHE cc_start: 0.8415 (OUTLIER) cc_final: 0.8161 (t80) REVERT: B0 69 PHE cc_start: 0.8373 (OUTLIER) cc_final: 0.8154 (t80) REVERT: B1 69 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.7970 (t80) REVERT: B1 73 TYR cc_start: 0.8559 (m-80) cc_final: 0.7762 (m-80) REVERT: B1 95 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8464 (mmmt) REVERT: B2 93 MET cc_start: 0.8682 (tpp) cc_final: 0.8304 (tpp) REVERT: B3 69 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.7993 (t80) REVERT: B4 62 MET cc_start: 0.8527 (mtp) cc_final: 0.8321 (mtm) REVERT: B4 93 MET cc_start: 0.8741 (mmm) cc_final: 0.8511 (tpp) REVERT: B5 62 MET cc_start: 0.8175 (mtm) cc_final: 0.7888 (mtm) REVERT: B5 68 PHE cc_start: 0.8405 (m-80) cc_final: 0.8106 (m-80) REVERT: B5 69 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.8111 (t80) REVERT: B6 93 MET cc_start: 0.8774 (tpp) cc_final: 0.8424 (tpp) REVERT: B7 62 MET cc_start: 0.8313 (mtm) cc_final: 0.7894 (mtm) REVERT: B7 69 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.7988 (t80) REVERT: B7 93 MET cc_start: 0.8703 (tpp) cc_final: 0.8261 (tpp) REVERT: B8 69 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8227 (t80) REVERT: B9 69 PHE cc_start: 0.8370 (OUTLIER) cc_final: 0.8093 (t80) REVERT: CB 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.8107 (t80) REVERT: CC 69 PHE cc_start: 0.8485 (OUTLIER) cc_final: 0.8200 (t80) REVERT: CD 93 MET cc_start: 0.8604 (tpp) cc_final: 0.8370 (tpp) REVERT: CE 69 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7916 (t80) REVERT: CF 93 MET cc_start: 0.8785 (tpp) cc_final: 0.8335 (tpp) REVERT: CG 69 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.8062 (t80) REVERT: CG 93 MET cc_start: 0.8769 (tpp) cc_final: 0.8490 (tpp) REVERT: CI 59 ILE cc_start: 0.8934 (OUTLIER) cc_final: 0.8470 (pt) REVERT: CI 62 MET cc_start: 0.8344 (mtm) cc_final: 0.8130 (mtm) REVERT: CI 69 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8272 (t80) REVERT: CL 69 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.8156 (t80) REVERT: CM 69 PHE cc_start: 0.8431 (OUTLIER) cc_final: 0.8195 (t80) REVERT: CN 69 PHE cc_start: 0.8406 (OUTLIER) cc_final: 0.8187 (t80) REVERT: CP 69 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.8105 (t80) REVERT: CQ 62 MET cc_start: 0.8352 (mtm) cc_final: 0.8018 (mtm) REVERT: CQ 93 MET cc_start: 0.8786 (tpp) cc_final: 0.8404 (tpp) REVERT: CR 62 MET cc_start: 0.8234 (mtm) cc_final: 0.8005 (mtm) REVERT: CR 69 PHE cc_start: 0.8535 (OUTLIER) cc_final: 0.8122 (t80) REVERT: CS 69 PHE cc_start: 0.8188 (t80) cc_final: 0.7613 (t80) REVERT: CT 69 PHE cc_start: 0.8411 (OUTLIER) cc_final: 0.7933 (t80) REVERT: CX 69 PHE cc_start: 0.8531 (OUTLIER) cc_final: 0.8308 (t80) REVERT: CX 93 MET cc_start: 0.8845 (tpp) cc_final: 0.8643 (tpp) REVERT: CY 69 PHE cc_start: 0.8544 (OUTLIER) cc_final: 0.8183 (t80) REVERT: CZ 69 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.8249 (t80) REVERT: C0 69 PHE cc_start: 0.8531 (OUTLIER) cc_final: 0.8164 (t80) REVERT: C1 69 PHE cc_start: 0.8424 (OUTLIER) cc_final: 0.8207 (t80) REVERT: C1 93 MET cc_start: 0.8824 (mmm) cc_final: 0.8516 (tpp) REVERT: C2 69 PHE cc_start: 0.8315 (OUTLIER) cc_final: 0.8055 (t80) REVERT: C4 69 PHE cc_start: 0.8345 (OUTLIER) cc_final: 0.8060 (t80) REVERT: C5 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.8170 (t80) REVERT: C7 69 PHE cc_start: 0.8456 (OUTLIER) cc_final: 0.8122 (t80) REVERT: C8 69 PHE cc_start: 0.8397 (OUTLIER) cc_final: 0.8182 (t80) REVERT: DB 69 PHE cc_start: 0.8444 (OUTLIER) cc_final: 0.8119 (t80) REVERT: DC 69 PHE cc_start: 0.8240 (OUTLIER) cc_final: 0.7998 (t80) REVERT: DD 69 PHE cc_start: 0.8494 (OUTLIER) cc_final: 0.8096 (t80) REVERT: DF 69 PHE cc_start: 0.8454 (OUTLIER) cc_final: 0.8151 (t80) REVERT: DH 62 MET cc_start: 0.8670 (mtp) cc_final: 0.8401 (mtp) REVERT: DI 69 PHE cc_start: 0.8495 (OUTLIER) cc_final: 0.8112 (t80) REVERT: DJ 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.8164 (t80) REVERT: DK 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8123 (t80) REVERT: DL 93 MET cc_start: 0.8817 (tpp) cc_final: 0.8375 (tpp) REVERT: DM 69 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.8204 (t80) REVERT: DP 69 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.8322 (t80) REVERT: DR 69 PHE cc_start: 0.8364 (OUTLIER) cc_final: 0.8028 (t80) REVERT: DV 62 MET cc_start: 0.8193 (mtm) cc_final: 0.7895 (mtm) REVERT: DV 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8020 (t80) REVERT: DW 93 MET cc_start: 0.8670 (tpp) cc_final: 0.8448 (tpp) REVERT: DY 69 PHE cc_start: 0.8502 (OUTLIER) cc_final: 0.8189 (t80) REVERT: D1 69 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.8111 (t80) REVERT: D2 69 PHE cc_start: 0.8456 (OUTLIER) cc_final: 0.8229 (t80) outliers start: 209 outliers final: 31 residues processed: 2697 average time/residue: 1.0930 time to fit residues: 5206.6315 Evaluate side-chains 2720 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 2574 time to evaluate : 10.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 59 ILE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 34 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 5 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CI residue 59 ILE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 2.9990 chunk 1061 optimal weight: 5.9990 chunk 1709 optimal weight: 2.9990 chunk 1043 optimal weight: 3.9990 chunk 811 optimal weight: 9.9990 chunk 1188 optimal weight: 0.0980 chunk 1793 optimal weight: 0.9990 chunk 1650 optimal weight: 5.9990 chunk 1427 optimal weight: 2.9990 chunk 148 optimal weight: 0.0170 chunk 1103 optimal weight: 2.9990 overall best weight: 1.4224 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 60 ASN N 60 ASN 3 56 HIS k 56 HIS k 60 ASN t 56 HIS z 60 ASN AA 56 HIS AM 56 HIS AM 60 ASN AQ 56 HIS AV 60 ASN AW 60 ASN AY 60 ASN A2 60 ASN A6 56 HIS A9 56 HIS BB 56 HIS BG 56 HIS BP 56 HIS BP 60 ASN BX 56 HIS B0 60 ASN B1 56 HIS CF 56 HIS CO 60 ASN CQ 60 ASN C2 60 ASN C7 56 HIS DA 56 HIS DC 56 HIS DD 60 ASN DK 56 HIS DK 60 ASN DP 60 ASN DQ 56 HIS DQ 60 ASN DW 60 ASN D3 56 HIS Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8589 moved from start: 0.3380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 140200 Z= 0.235 Angle : 0.710 11.104 191800 Z= 0.358 Chirality : 0.042 0.260 25200 Planarity : 0.006 0.046 23000 Dihedral : 4.058 27.638 19000 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 1.20 % Allowed : 25.04 % Favored : 73.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.12 (0.06), residues: 18400 helix: 3.10 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.38 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISA2 56 PHE 0.022 0.001 PHE L 34 TYR 0.020 0.001 TYRBQ 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 2792 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 2612 time to evaluate : 11.101 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8406 (OUTLIER) cc_final: 0.8169 (t80) REVERT: B 93 MET cc_start: 0.8686 (mmm) cc_final: 0.8440 (tpp) REVERT: C 69 PHE cc_start: 0.8529 (OUTLIER) cc_final: 0.7960 (t80) REVERT: E 69 PHE cc_start: 0.8459 (OUTLIER) cc_final: 0.8042 (t80) REVERT: F 95 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.7661 (tmtt) REVERT: H 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8178 (t80) REVERT: H 95 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.7382 (tmtt) REVERT: I 69 PHE cc_start: 0.8306 (OUTLIER) cc_final: 0.8096 (t80) REVERT: I 93 MET cc_start: 0.8733 (tpp) cc_final: 0.8493 (tpp) REVERT: J 62 MET cc_start: 0.8361 (mtm) cc_final: 0.8051 (mtm) REVERT: J 68 PHE cc_start: 0.8569 (m-80) cc_final: 0.8293 (m-80) REVERT: J 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.8100 (t80) REVERT: L 69 PHE cc_start: 0.8516 (OUTLIER) cc_final: 0.8111 (t80) REVERT: O 69 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.8225 (t80) REVERT: P 69 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.8203 (t80) REVERT: P 93 MET cc_start: 0.8713 (tpp) cc_final: 0.8230 (tpp) REVERT: R 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.7949 (t80) REVERT: R 95 LYS cc_start: 0.8809 (mmtt) cc_final: 0.8597 (mmmt) REVERT: T 69 PHE cc_start: 0.8267 (OUTLIER) cc_final: 0.8007 (t80) REVERT: T 93 MET cc_start: 0.8680 (mmm) cc_final: 0.8294 (mpp) REVERT: U 69 PHE cc_start: 0.8288 (t80) cc_final: 0.7962 (t80) REVERT: V 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.8042 (t80) REVERT: W 69 PHE cc_start: 0.8490 (OUTLIER) cc_final: 0.8199 (t80) REVERT: X 69 PHE cc_start: 0.8403 (OUTLIER) cc_final: 0.8120 (t80) REVERT: Y 62 MET cc_start: 0.8342 (mtm) cc_final: 0.7977 (mtm) REVERT: Y 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.8087 (t80) REVERT: Z 93 MET cc_start: 0.8790 (mmm) cc_final: 0.8492 (tpp) REVERT: 0 62 MET cc_start: 0.8409 (mtm) cc_final: 0.8065 (mtm) REVERT: 0 69 PHE cc_start: 0.8363 (OUTLIER) cc_final: 0.8039 (t80) REVERT: 1 69 PHE cc_start: 0.8378 (OUTLIER) cc_final: 0.7999 (t80) REVERT: 1 93 MET cc_start: 0.8449 (tpp) cc_final: 0.8104 (mpp) REVERT: 2 69 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8272 (t80) REVERT: 2 93 MET cc_start: 0.8690 (tpp) cc_final: 0.8327 (tpp) REVERT: 3 62 MET cc_start: 0.8315 (mtm) cc_final: 0.8070 (mtm) REVERT: 3 69 PHE cc_start: 0.8516 (OUTLIER) cc_final: 0.8203 (t80) REVERT: 3 91 ILE cc_start: 0.9180 (mt) cc_final: 0.8967 (mt) REVERT: 4 69 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.8100 (t80) REVERT: 4 93 MET cc_start: 0.8816 (mmm) cc_final: 0.8508 (tpp) REVERT: 7 69 PHE cc_start: 0.8366 (OUTLIER) cc_final: 0.8065 (t80) REVERT: 8 69 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.8118 (t80) REVERT: a 69 PHE cc_start: 0.8465 (OUTLIER) cc_final: 0.8148 (t80) REVERT: c 68 PHE cc_start: 0.8560 (m-80) cc_final: 0.8274 (m-80) REVERT: c 69 PHE cc_start: 0.8457 (OUTLIER) cc_final: 0.8132 (t80) REVERT: d 69 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8017 (t80) REVERT: f 69 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.8130 (t80) REVERT: f 93 MET cc_start: 0.8609 (tpp) cc_final: 0.8265 (tpp) REVERT: g 69 PHE cc_start: 0.8544 (OUTLIER) cc_final: 0.8101 (t80) REVERT: i 69 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.8087 (t80) REVERT: k 68 PHE cc_start: 0.8420 (m-80) cc_final: 0.8212 (m-80) REVERT: k 69 PHE cc_start: 0.8447 (OUTLIER) cc_final: 0.8207 (t80) REVERT: l 62 MET cc_start: 0.8786 (mmp) cc_final: 0.8521 (mmt) REVERT: l 69 PHE cc_start: 0.8376 (OUTLIER) cc_final: 0.8040 (t80) REVERT: m 93 MET cc_start: 0.8779 (tpp) cc_final: 0.8397 (tpp) REVERT: p 69 PHE cc_start: 0.8376 (OUTLIER) cc_final: 0.8048 (t80) REVERT: q 69 PHE cc_start: 0.8403 (OUTLIER) cc_final: 0.8170 (t80) REVERT: r 69 PHE cc_start: 0.8421 (OUTLIER) cc_final: 0.8144 (t80) REVERT: s 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.8104 (t80) REVERT: t 69 PHE cc_start: 0.8357 (OUTLIER) cc_final: 0.8052 (t80) REVERT: u 69 PHE cc_start: 0.8237 (OUTLIER) cc_final: 0.7441 (t80) REVERT: w 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.8268 (t80) REVERT: z 93 MET cc_start: 0.8657 (tpp) cc_final: 0.8289 (tpp) REVERT: AA 68 PHE cc_start: 0.8403 (m-80) cc_final: 0.8171 (m-80) REVERT: AB 93 MET cc_start: 0.8825 (tpp) cc_final: 0.8289 (tpp) REVERT: AC 69 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.8143 (t80) REVERT: AE 69 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8323 (t80) REVERT: AG 69 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8205 (t80) REVERT: AH 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.7996 (t80) REVERT: AI 93 MET cc_start: 0.8786 (tpp) cc_final: 0.8450 (tpp) REVERT: AJ 68 PHE cc_start: 0.8453 (m-80) cc_final: 0.8250 (m-80) REVERT: AJ 69 PHE cc_start: 0.8428 (OUTLIER) cc_final: 0.8221 (t80) REVERT: AK 69 PHE cc_start: 0.8362 (OUTLIER) cc_final: 0.8114 (t80) REVERT: AK 93 MET cc_start: 0.8802 (tpp) cc_final: 0.8395 (tpp) REVERT: AL 62 MET cc_start: 0.8386 (mtm) cc_final: 0.8088 (mtm) REVERT: AL 69 PHE cc_start: 0.8358 (OUTLIER) cc_final: 0.8125 (t80) REVERT: AO 93 MET cc_start: 0.8853 (tpp) cc_final: 0.8577 (tpp) REVERT: AP 69 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.8007 (t80) REVERT: AR 93 MET cc_start: 0.8620 (tpp) cc_final: 0.8346 (tpp) REVERT: AS 95 LYS cc_start: 0.8626 (mmmt) cc_final: 0.8350 (mmmt) REVERT: AT 69 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.8174 (t80) REVERT: AU 69 PHE cc_start: 0.8423 (OUTLIER) cc_final: 0.8216 (t80) REVERT: AV 62 MET cc_start: 0.8273 (mtm) cc_final: 0.8011 (mtm) REVERT: AW 68 PHE cc_start: 0.8540 (m-80) cc_final: 0.8334 (m-80) REVERT: AW 69 PHE cc_start: 0.8384 (OUTLIER) cc_final: 0.8091 (t80) REVERT: AX 69 PHE cc_start: 0.8145 (OUTLIER) cc_final: 0.7630 (t80) REVERT: AY 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.7992 (t80) REVERT: A1 69 PHE cc_start: 0.8433 (OUTLIER) cc_final: 0.8068 (t80) REVERT: A3 62 MET cc_start: 0.8658 (mmp) cc_final: 0.8428 (mpp) REVERT: A3 69 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.8157 (t80) REVERT: A4 69 PHE cc_start: 0.8331 (OUTLIER) cc_final: 0.8073 (t80) REVERT: A4 93 MET cc_start: 0.8673 (tpp) cc_final: 0.8277 (tpp) REVERT: A6 69 PHE cc_start: 0.8301 (OUTLIER) cc_final: 0.8077 (t80) REVERT: A6 93 MET cc_start: 0.8683 (tpp) cc_final: 0.8368 (tpp) REVERT: A7 62 MET cc_start: 0.8261 (mtm) cc_final: 0.8010 (mtm) REVERT: A7 69 PHE cc_start: 0.8289 (OUTLIER) cc_final: 0.8077 (t80) REVERT: A9 69 PHE cc_start: 0.8558 (OUTLIER) cc_final: 0.8185 (t80) REVERT: BA 62 MET cc_start: 0.8746 (mmp) cc_final: 0.8516 (mmt) REVERT: BB 69 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.8224 (t80) REVERT: A 69 PHE cc_start: 0.8389 (OUTLIER) cc_final: 0.8102 (t80) REVERT: A 93 MET cc_start: 0.8906 (tpp) cc_final: 0.8530 (tpp) REVERT: BF 68 PHE cc_start: 0.8477 (m-80) cc_final: 0.8240 (m-80) REVERT: BF 69 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.7992 (t80) REVERT: BG 69 PHE cc_start: 0.8388 (t80) cc_final: 0.7994 (t80) REVERT: BJ 69 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.8060 (t80) REVERT: BL 69 PHE cc_start: 0.8428 (OUTLIER) cc_final: 0.7985 (t80) REVERT: BM 69 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.8266 (t80) REVERT: BN 62 MET cc_start: 0.8645 (mmm) cc_final: 0.8267 (mpp) REVERT: BO 69 PHE cc_start: 0.8214 (t80) cc_final: 0.7671 (t80) REVERT: BS 62 MET cc_start: 0.8373 (mtm) cc_final: 0.8086 (mtm) REVERT: BS 69 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.8237 (t80) REVERT: BU 69 PHE cc_start: 0.8417 (OUTLIER) cc_final: 0.8011 (t80) REVERT: BV 69 PHE cc_start: 0.8336 (OUTLIER) cc_final: 0.8136 (t80) REVERT: BW 69 PHE cc_start: 0.8574 (OUTLIER) cc_final: 0.8031 (t80) REVERT: BX 69 PHE cc_start: 0.8246 (OUTLIER) cc_final: 0.7693 (t80) REVERT: BY 69 PHE cc_start: 0.8522 (OUTLIER) cc_final: 0.8272 (t80) REVERT: BZ 69 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.8202 (t80) REVERT: B1 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.8003 (t80) REVERT: B1 73 TYR cc_start: 0.8582 (m-80) cc_final: 0.7782 (m-80) REVERT: B2 93 MET cc_start: 0.8720 (tpp) cc_final: 0.8366 (tpp) REVERT: B2 95 LYS cc_start: 0.8723 (mmmt) cc_final: 0.8519 (mmmt) REVERT: B3 69 PHE cc_start: 0.8356 (OUTLIER) cc_final: 0.7971 (t80) REVERT: B5 59 ILE cc_start: 0.8880 (OUTLIER) cc_final: 0.8478 (pt) REVERT: B5 62 MET cc_start: 0.8199 (mtm) cc_final: 0.7916 (mtm) REVERT: B5 69 PHE cc_start: 0.8414 (OUTLIER) cc_final: 0.8116 (t80) REVERT: B6 93 MET cc_start: 0.8788 (tpp) cc_final: 0.8467 (tpp) REVERT: B7 62 MET cc_start: 0.8269 (mtm) cc_final: 0.7863 (mtm) REVERT: B7 69 PHE cc_start: 0.8358 (OUTLIER) cc_final: 0.8043 (t80) REVERT: B7 93 MET cc_start: 0.8639 (tpp) cc_final: 0.8274 (tpp) REVERT: B8 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8231 (t80) REVERT: B9 69 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.8120 (t80) REVERT: CB 69 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.8078 (t80) REVERT: CC 69 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.8203 (t80) REVERT: CD 93 MET cc_start: 0.8603 (tpp) cc_final: 0.8383 (tpp) REVERT: CE 69 PHE cc_start: 0.8356 (OUTLIER) cc_final: 0.8012 (t80) REVERT: CF 93 MET cc_start: 0.8758 (tpp) cc_final: 0.8313 (tpp) REVERT: CG 69 PHE cc_start: 0.8314 (OUTLIER) cc_final: 0.8076 (t80) REVERT: CG 93 MET cc_start: 0.8866 (tpp) cc_final: 0.8565 (tpp) REVERT: CI 59 ILE cc_start: 0.8932 (OUTLIER) cc_final: 0.8419 (pt) REVERT: CI 62 MET cc_start: 0.8340 (mtm) cc_final: 0.8131 (mtm) REVERT: CI 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8268 (t80) REVERT: CK 69 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.8120 (t80) REVERT: CL 69 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.8291 (t80) REVERT: CM 69 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.8136 (t80) REVERT: CN 69 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.8182 (t80) REVERT: CP 69 PHE cc_start: 0.8430 (OUTLIER) cc_final: 0.8220 (t80) REVERT: CQ 62 MET cc_start: 0.8337 (mtm) cc_final: 0.8052 (mtm) REVERT: CQ 93 MET cc_start: 0.8762 (tpp) cc_final: 0.8374 (tpp) REVERT: CR 69 PHE cc_start: 0.8494 (OUTLIER) cc_final: 0.8166 (t80) REVERT: CT 69 PHE cc_start: 0.8413 (OUTLIER) cc_final: 0.7973 (t80) REVERT: CV 68 PHE cc_start: 0.8376 (m-80) cc_final: 0.8158 (m-80) REVERT: CV 69 PHE cc_start: 0.8515 (t80) cc_final: 0.8222 (t80) REVERT: CX 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8311 (t80) REVERT: CY 69 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8174 (t80) REVERT: CZ 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8235 (t80) REVERT: C0 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8131 (t80) REVERT: C1 93 MET cc_start: 0.8805 (mmm) cc_final: 0.8508 (tpp) REVERT: C1 95 LYS cc_start: 0.8819 (mmtt) cc_final: 0.8619 (mmmt) REVERT: C2 69 PHE cc_start: 0.8310 (OUTLIER) cc_final: 0.8053 (t80) REVERT: C4 69 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.8088 (t80) REVERT: C5 69 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.8169 (t80) REVERT: C7 69 PHE cc_start: 0.8469 (OUTLIER) cc_final: 0.8141 (t80) REVERT: DB 69 PHE cc_start: 0.8432 (OUTLIER) cc_final: 0.8116 (t80) REVERT: DC 69 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.8031 (t80) REVERT: DD 69 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.8041 (t80) REVERT: DF 69 PHE cc_start: 0.8472 (OUTLIER) cc_final: 0.8165 (t80) REVERT: DH 62 MET cc_start: 0.8587 (mtp) cc_final: 0.8342 (mtp) REVERT: DI 69 PHE cc_start: 0.8516 (OUTLIER) cc_final: 0.8141 (t80) REVERT: DJ 69 PHE cc_start: 0.8362 (OUTLIER) cc_final: 0.8117 (t80) REVERT: DK 69 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.8074 (t80) REVERT: DL 93 MET cc_start: 0.8793 (tpp) cc_final: 0.8369 (tpp) REVERT: DM 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8257 (t80) REVERT: DQ 69 PHE cc_start: 0.8351 (t80) cc_final: 0.7837 (t80) REVERT: DR 69 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.8026 (t80) REVERT: DS 93 MET cc_start: 0.8424 (tpp) cc_final: 0.8146 (mpp) REVERT: DU 69 PHE cc_start: 0.8309 (OUTLIER) cc_final: 0.7957 (t80) REVERT: DV 62 MET cc_start: 0.8238 (mtm) cc_final: 0.8012 (mtm) REVERT: DV 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.8010 (t80) REVERT: DY 62 MET cc_start: 0.8444 (mtm) cc_final: 0.8202 (mtm) REVERT: DY 69 PHE cc_start: 0.8462 (OUTLIER) cc_final: 0.8167 (t80) REVERT: D1 69 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.8030 (t80) REVERT: D2 69 PHE cc_start: 0.8433 (OUTLIER) cc_final: 0.8196 (t80) outliers start: 180 outliers final: 33 residues processed: 2632 average time/residue: 1.1448 time to fit residues: 5338.0235 Evaluate side-chains 2718 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 2572 time to evaluate : 10.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain E residue 69 PHE Chi-restraints excluded: chain F residue 95 LYS Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 93 MET Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 34 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 59 ILE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B7 residue 94 GLU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 5 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CI residue 59 ILE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 94 GLU Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.8980 chunk 1134 optimal weight: 10.0000 chunk 1521 optimal weight: 10.0000 chunk 437 optimal weight: 10.0000 chunk 1316 optimal weight: 5.9990 chunk 210 optimal weight: 6.9990 chunk 396 optimal weight: 0.5980 chunk 1430 optimal weight: 2.9990 chunk 598 optimal weight: 0.0370 chunk 1468 optimal weight: 3.9990 chunk 181 optimal weight: 0.9990 overall best weight: 1.1062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 56 HIS M 56 HIS R 56 HIS 1 56 HIS 2 56 HIS 3 56 HIS 3 60 ASN 8 56 HIS a 56 HIS j 56 HIS n 56 HIS o 56 HIS y 56 HIS AP 56 HIS BO 56 HIS BP 56 HIS BS 60 ASN BV 60 ASN B2 56 HIS B2 60 ASN B4 56 HIS B4 60 ASN B9 60 ASN CC 56 HIS CW 56 HIS C1 60 ASN C3 56 HIS DW 56 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.064557 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.054188 restraints weight = 600598.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3114 r_free = 0.3114 target = 0.055879 restraints weight = 320313.737| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.057052 restraints weight = 210962.845| |-----------------------------------------------------------------------------| r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8582 moved from start: 0.3549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 140200 Z= 0.229 Angle : 0.707 10.997 191800 Z= 0.357 Chirality : 0.042 0.264 25200 Planarity : 0.005 0.047 23000 Dihedral : 4.027 29.789 19000 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 1.15 % Allowed : 25.26 % Favored : 73.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.11 (0.06), residues: 18400 helix: 3.10 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.42 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.000 HISA4 56 PHE 0.022 0.001 PHEAZ 34 TYR 0.015 0.001 TYRBH 73 =============================================================================== Job complete usr+sys time: 62389.32 seconds wall clock time: 1073 minutes 40.98 seconds (64420.98 seconds total)