Starting phenix.real_space_refine on Mon Feb 19 20:39:53 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rob_24590/02_2024/7rob_24590.pdb" } resolution = 3.9 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= 0.106 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-5238/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: 49.92, per 1000 atoms: 0.36 Number of scatterers: 137200 At special positions: 0 Unit cell: (306.9, 306.9, 191.4, 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: 45.04 Conformation dependent library (CDL) restraints added in 16.5 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: 7.13 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: 4.113A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL A 82 " --> pdb=" O VAL A 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL B 82 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL C 82 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL D 82 " --> pdb=" O VAL D 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL E 82 " --> pdb=" O VAL E 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL F 82 " --> pdb=" O VAL F 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL G 82 " --> pdb=" O VAL G 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL H 82 " --> pdb=" O VAL H 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL I 82 " --> pdb=" O VAL I 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL J 82 " --> pdb=" O VAL J 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL K 82 " --> pdb=" O VAL K 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL L 82 " --> pdb=" O VAL L 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL M 82 " --> pdb=" O VAL M 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL N 82 " --> pdb=" O VAL N 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL P 82 " --> pdb=" O VAL P 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL Q 82 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL R 82 " --> pdb=" O VAL R 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL S 82 " --> pdb=" O VAL S 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL T 82 " --> pdb=" O VAL T 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL U 82 " --> pdb=" O VAL U 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL V 82 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL W 82 " --> pdb=" O VAL W 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL X 82 " --> pdb=" O VAL X 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL Y 82 " --> pdb=" O VAL Y 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL Z 82 " --> pdb=" O VAL Z 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL 1 82 " --> pdb=" O VAL 1 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 2 82 " --> pdb=" O VAL 2 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 3 82 " --> pdb=" O VAL 3 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL 4 82 " --> pdb=" O VAL 4 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 5 82 " --> pdb=" O VAL 5 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 6 82 " --> pdb=" O VAL 6 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL 8 82 " --> pdb=" O VAL 8 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL 9 82 " --> pdb=" O VAL 9 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL b 82 " --> pdb=" O VAL b 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL c 82 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL d 82 " --> pdb=" O VAL d 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL e 82 " --> pdb=" O VAL e 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL f 82 " --> pdb=" O VAL f 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL g 82 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL h 82 " --> pdb=" O VAL h 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL i 82 " --> pdb=" O VAL i 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL j 82 " --> pdb=" O VAL j 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL k 82 " --> pdb=" O VAL k 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL l 82 " --> pdb=" O VAL l 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL m 82 " --> pdb=" O VAL m 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL q 82 " --> pdb=" O VAL q 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL r 82 " --> pdb=" O VAL r 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL s 82 " --> pdb=" O VAL s 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL t 82 " --> pdb=" O VAL t 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL u 82 " --> pdb=" O VAL u 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL v 82 " --> pdb=" O VAL v 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.120A 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: 4.113A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL w 82 " --> pdb=" O VAL w 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL x 82 " --> pdb=" O VAL x 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL y 82 " --> pdb=" O VAL y 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL z 82 " --> pdb=" O VAL z 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAA 82 " --> pdb=" O VALAA 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAB 82 " --> pdb=" O VALAB 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAC 82 " --> pdb=" O VALAC 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALAD 82 " --> pdb=" O VALAD 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALAE 82 " --> pdb=" O VALAE 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALAF 82 " --> pdb=" O VALAF 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALAG 82 " --> pdb=" O VALAG 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALAH 82 " --> pdb=" O VALAH 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAI 82 " --> pdb=" O VALAI 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAJ 82 " --> pdb=" O VALAJ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAK 82 " --> pdb=" O VALAK 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAL 82 " --> pdb=" O VALAL 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAM 82 " --> pdb=" O VALAM 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAN 82 " --> pdb=" O VALAN 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAO 82 " --> pdb=" O VALAO 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAP 82 " --> pdb=" O VALAP 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALAQ 82 " --> pdb=" O VALAQ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALAR 82 " --> pdb=" O VALAR 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAS 82 " --> pdb=" O VALAS 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAT 82 " --> pdb=" O VALAT 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAU 82 " --> pdb=" O VALAU 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALAV 82 " --> pdb=" O VALAV 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.123A 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: 4.113A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAW 82 " --> pdb=" O VALAW 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAX 82 " --> pdb=" O VALAX 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAY 82 " --> pdb=" O VALAY 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALAZ 82 " --> pdb=" O VALAZ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA0 82 " --> pdb=" O VALA0 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALA1 82 " --> pdb=" O VALA1 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.114A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA2 82 " --> pdb=" O VALA2 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALA3 82 " --> pdb=" O VALA3 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA4 82 " --> pdb=" O VALA4 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA5 82 " --> pdb=" O VALA5 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALA6 82 " --> pdb=" O VALA6 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA7 82 " --> pdb=" O VALA7 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALA8 82 " --> pdb=" O VALA8 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALA9 82 " --> pdb=" O VALA9 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBA 82 " --> pdb=" O VALBA 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBB 82 " --> pdb=" O VALBB 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.114A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBC 82 " --> pdb=" O VALBC 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBD 82 " --> pdb=" O VALBD 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBE 82 " --> pdb=" O VALBE 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALBF 82 " --> pdb=" O VALBF 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALBG 82 " --> pdb=" O VALBG 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBH 82 " --> pdb=" O VALBH 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBI 82 " --> pdb=" O VALBI 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBJ 82 " --> pdb=" O VALBJ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBK 82 " --> pdb=" O VALBK 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBL 82 " --> pdb=" O VALBL 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALBN 82 " --> pdb=" O VALBN 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBO 82 " --> pdb=" O VALBO 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBP 82 " --> pdb=" O VALBP 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALBQ 82 " --> pdb=" O VALBQ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBR 82 " --> pdb=" O VALBR 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBS 82 " --> pdb=" O VALBS 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBT 82 " --> pdb=" O VALBT 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALBU 82 " --> pdb=" O VALBU 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBV 82 " --> pdb=" O VALBV 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALBW 82 " --> pdb=" O VALBW 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBX 82 " --> pdb=" O VALBX 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBY 82 " --> pdb=" O VALBY 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALBZ 82 " --> pdb=" O VALBZ 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB0 82 " --> pdb=" O VALB0 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB1 82 " --> pdb=" O VALB1 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB2 82 " --> pdb=" O VALB2 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB3 82 " --> pdb=" O VALB3 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB4 82 " --> pdb=" O VALB4 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB5 82 " --> pdb=" O VALB5 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALB6 82 " --> pdb=" O VALB6 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB7 82 " --> pdb=" O VALB7 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB8 82 " --> pdb=" O VALB8 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALB9 82 " --> pdb=" O VALB9 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCA 82 " --> pdb=" O VALCA 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCB 82 " --> pdb=" O VALCB 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCC 82 " --> pdb=" O VALCC 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCD 82 " --> pdb=" O VALCD 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCE 82 " --> pdb=" O VALCE 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCF 82 " --> pdb=" O VALCF 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCG 82 " --> pdb=" O VALCG 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCH 82 " --> pdb=" O VALCH 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCI 82 " --> pdb=" O VALCI 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.114A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCJ 82 " --> pdb=" O VALCJ 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCK 82 " --> pdb=" O VALCK 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCL 82 " --> pdb=" O VALCL 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCM 82 " --> pdb=" O VALCM 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCN 82 " --> pdb=" O VALCN 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCO 82 " --> pdb=" O VALCO 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCP 82 " --> pdb=" O VALCP 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCQ 82 " --> pdb=" O VALCQ 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCR 82 " --> pdb=" O VALCR 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.114A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCS 82 " --> pdb=" O VALCS 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCT 82 " --> pdb=" O VALCT 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCU 82 " --> pdb=" O VALCU 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCV 82 " --> pdb=" O VALCV 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCW 82 " --> pdb=" O VALCW 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCX 82 " --> pdb=" O VALCX 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALCY 82 " --> pdb=" O VALCY 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALCZ 82 " --> pdb=" O VALCZ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC0 82 " --> pdb=" O VALC0 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC1 82 " --> pdb=" O VALC1 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC2 82 " --> pdb=" O VALC2 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC3 82 " --> pdb=" O VALC3 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC4 82 " --> pdb=" O VALC4 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC5 82 " --> pdb=" O VALC5 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC6 82 " --> pdb=" O VALC6 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC7 82 " --> pdb=" O VALC7 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC8 82 " --> pdb=" O VALC8 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALC9 82 " --> pdb=" O VALC9 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALDA 82 " --> pdb=" O VALDA 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALDB 82 " --> pdb=" O VALDB 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDC 82 " --> pdb=" O VALDC 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDD 82 " --> pdb=" O VALDD 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDE 82 " --> pdb=" O VALDE 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDF 82 " --> pdb=" O VALDF 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDG 82 " --> pdb=" O VALDG 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDH 82 " --> pdb=" O VALDH 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALDI 82 " --> pdb=" O VALDI 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDJ 82 " --> pdb=" O VALDJ 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALDK 82 " --> pdb=" O VALDK 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDL 82 " --> pdb=" O VALDL 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALDM 82 " --> pdb=" O VALDM 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDN 82 " --> pdb=" O VALDN 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDO 82 " --> pdb=" O VALDO 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDP 82 " --> pdb=" O VALDP 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDQ 82 " --> pdb=" O VALDQ 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDR 82 " --> pdb=" O VALDR 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDS 82 " --> pdb=" O VALDS 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDT 82 " --> pdb=" O VALDT 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDU 82 " --> pdb=" O VALDU 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDV 82 " --> pdb=" O VALDV 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDW 82 " --> pdb=" O VALDW 78 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDX 82 " --> pdb=" O VALDX 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VALDY 82 " --> pdb=" O VALDY 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.112A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALDZ 82 " --> pdb=" O VALDZ 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.112A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALD0 82 " --> pdb=" O VALD0 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALD1 82 " --> pdb=" O VALD1 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 4.113A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALD2 82 " --> pdb=" O VALD2 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.113A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VALD3 82 " --> pdb=" O VALD3 78 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.122A 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: 55.82 Time building geometry restraints manager: 49.11 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: 22377 1.46 - 1.57: 77023 1.57 - 1.69: 0 1.69 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CA PHE w 69 " pdb=" C PHE w 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.20e+00 bond pdb=" CA PHE E 69 " pdb=" C PHE E 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.19e+00 bond pdb=" CA PHE p 69 " pdb=" C PHE p 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.19e+00 bond pdb=" CA PHECU 69 " pdb=" C PHECU 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.18e+00 bond pdb=" CA PHE G 69 " pdb=" C PHE G 69 " ideal model delta sigma weight residual 1.521 1.534 -0.013 1.17e-02 7.31e+03 1.17e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 99.17 - 105.59: 3800 105.59 - 112.00: 74825 112.00 - 118.42: 34762 118.42 - 124.84: 77213 124.84 - 131.25: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" CB LEUBR 26 " pdb=" CG LEUBR 26 " pdb=" CD2 LEUBR 26 " ideal model delta sigma weight residual 110.70 104.46 6.24 3.00e+00 1.11e-01 4.32e+00 angle pdb=" CB LEUBY 26 " pdb=" CG LEUBY 26 " pdb=" CD2 LEUBY 26 " ideal model delta sigma weight residual 110.70 104.47 6.23 3.00e+00 1.11e-01 4.32e+00 angle pdb=" CB LEUA9 26 " pdb=" CG LEUA9 26 " pdb=" CD2 LEUA9 26 " ideal model delta sigma weight residual 110.70 104.47 6.23 3.00e+00 1.11e-01 4.32e+00 angle pdb=" CB LEU B 26 " pdb=" CG LEU B 26 " pdb=" CD2 LEU B 26 " ideal model delta sigma weight residual 110.70 104.47 6.23 3.00e+00 1.11e-01 4.31e+00 angle pdb=" CB LEU D 26 " pdb=" CG LEU D 26 " pdb=" CD2 LEU D 26 " ideal model delta sigma weight residual 110.70 104.47 6.23 3.00e+00 1.11e-01 4.31e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.35: 68001 11.35 - 22.70: 7878 22.70 - 34.05: 3121 34.05 - 45.39: 1000 45.39 - 56.74: 200 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N SERA1 67 " pdb=" CA SERA1 67 " pdb=" CB SERA1 67 " pdb=" OG SERA1 67 " ideal model delta sinusoidal sigma weight residual -60.00 -3.26 -56.74 3 1.50e+01 4.44e-03 9.41e+00 dihedral pdb=" N SERBJ 67 " pdb=" CA SERBJ 67 " pdb=" CB SERBJ 67 " pdb=" OG SERBJ 67 " ideal model delta sinusoidal sigma weight residual -60.00 -3.27 -56.73 3 1.50e+01 4.44e-03 9.41e+00 dihedral pdb=" N SERDT 67 " pdb=" CA SERDT 67 " pdb=" CB SERDT 67 " pdb=" OG SERDT 67 " ideal model delta sinusoidal sigma weight residual -60.00 -3.27 -56.73 3 1.50e+01 4.44e-03 9.41e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 12382 0.024 - 0.048: 5819 0.048 - 0.072: 3350 0.072 - 0.097: 2926 0.097 - 0.121: 723 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CA PROCF 70 " pdb=" N PROCF 70 " pdb=" C PROCF 70 " pdb=" CB PROCF 70 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.65e-01 chirality pdb=" CA PROCZ 70 " pdb=" N PROCZ 70 " pdb=" C PROCZ 70 " pdb=" CB PROCZ 70 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.64e-01 chirality pdb=" CA PROBP 70 " pdb=" N PROBP 70 " pdb=" C PROBP 70 " pdb=" CB PROBP 70 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.63e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHEBS 69 " 0.027 5.00e-02 4.00e+02 4.14e-02 2.74e+00 pdb=" N PROBS 70 " -0.072 5.00e-02 4.00e+02 pdb=" CA PROBS 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PROBS 70 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE o 69 " 0.027 5.00e-02 4.00e+02 4.14e-02 2.74e+00 pdb=" N PRO o 70 " -0.072 5.00e-02 4.00e+02 pdb=" CA PRO o 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO o 70 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEC1 69 " 0.027 5.00e-02 4.00e+02 4.14e-02 2.74e+00 pdb=" N PROC1 70 " -0.072 5.00e-02 4.00e+02 pdb=" CA PROC1 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PROC1 70 " 0.023 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 3800 2.70 - 3.25: 159440 3.25 - 3.80: 229246 3.80 - 4.35: 259554 4.35 - 4.90: 436093 Nonbonded interactions: 1088133 Sorted by model distance: nonbonded pdb=" O VALB3 63 " pdb=" OG SERB3 67 " model vdw 2.151 2.440 nonbonded pdb=" O VAL T 63 " pdb=" OG SER T 67 " model vdw 2.151 2.440 nonbonded pdb=" O VALC6 63 " pdb=" OG SERC6 67 " model vdw 2.151 2.440 nonbonded pdb=" O VAL a 63 " pdb=" OG SER a 67 " model vdw 2.151 2.440 nonbonded pdb=" O VALC4 63 " pdb=" OG SERC4 67 " model vdw 2.151 2.440 ... (remaining 1088128 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: 4.470 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.160 Extract box with map and model: 22.150 Check model and map are aligned: 1.480 Set scattering table: 0.930 Process input model: 276.030 Find NCS groups from input model: 7.950 Set up NCS constraints: 5.210 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: 0.020 Load rotamer database and sin/cos tables:2.110 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 320.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8689 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 140200 Z= 0.285 Angle : 0.707 6.239 191800 Z= 0.359 Chirality : 0.045 0.121 25200 Planarity : 0.006 0.041 23000 Dihedral : 13.078 56.742 46600 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 4.00 % Allowed : 5.33 % Favored : 90.67 % 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: 1.28 (0.06), residues: 18400 helix: 1.90 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.68 (0.06), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISCI 56 PHE 0.015 0.002 PHEDM 66 TYR 0.004 0.001 TYRCN 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 3740 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 3140 time to evaluate : 11.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 95 LYS cc_start: 0.8981 (mmtt) cc_final: 0.8482 (tmtt) REVERT: C 95 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8710 (tmtt) REVERT: D 95 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8486 (tmtt) REVERT: E 22 VAL cc_start: 0.9671 (OUTLIER) cc_final: 0.9438 (p) REVERT: E 95 LYS cc_start: 0.9042 (mmtt) cc_final: 0.8555 (tmtt) REVERT: F 95 LYS cc_start: 0.8965 (mmtt) cc_final: 0.8699 (tmtt) REVERT: G 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8788 (tpp) REVERT: G 95 LYS cc_start: 0.8972 (mmtt) cc_final: 0.8482 (tmtt) REVERT: H 95 LYS cc_start: 0.8967 (mmtt) cc_final: 0.8493 (tmtt) REVERT: J 22 VAL cc_start: 0.9732 (OUTLIER) cc_final: 0.9528 (p) REVERT: J 26 LEU cc_start: 0.9532 (OUTLIER) cc_final: 0.9307 (mp) REVERT: J 94 GLU cc_start: 0.8370 (pm20) cc_final: 0.7886 (pm20) REVERT: K 93 MET cc_start: 0.9038 (tpp) cc_final: 0.8775 (mpp) REVERT: M 5 THR cc_start: 0.7438 (t) cc_final: 0.6879 (t) REVERT: M 26 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9349 (mp) REVERT: M 93 MET cc_start: 0.9034 (tpp) cc_final: 0.8805 (tpp) REVERT: M 94 GLU cc_start: 0.8356 (pm20) cc_final: 0.7640 (pm20) REVERT: N 62 MET cc_start: 0.9381 (mmm) cc_final: 0.9173 (mmp) REVERT: N 94 GLU cc_start: 0.8309 (pm20) cc_final: 0.7743 (pm20) REVERT: O 22 VAL cc_start: 0.9727 (OUTLIER) cc_final: 0.9519 (p) REVERT: O 62 MET cc_start: 0.9407 (mmm) cc_final: 0.9198 (mmm) REVERT: T 22 VAL cc_start: 0.9681 (OUTLIER) cc_final: 0.9466 (p) REVERT: T 26 LEU cc_start: 0.9539 (OUTLIER) cc_final: 0.9333 (mp) REVERT: T 62 MET cc_start: 0.9457 (mmm) cc_final: 0.9180 (mmp) REVERT: V 26 LEU cc_start: 0.9504 (OUTLIER) cc_final: 0.9254 (mp) REVERT: V 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8812 (tpp) REVERT: W 22 VAL cc_start: 0.9685 (OUTLIER) cc_final: 0.9478 (p) REVERT: W 94 GLU cc_start: 0.8326 (pm20) cc_final: 0.7676 (pm20) REVERT: Y 22 VAL cc_start: 0.9744 (OUTLIER) cc_final: 0.9518 (p) REVERT: Y 93 MET cc_start: 0.8981 (tpp) cc_final: 0.8757 (tpp) REVERT: Y 94 GLU cc_start: 0.8430 (pm20) cc_final: 0.8023 (pm20) REVERT: Z 62 MET cc_start: 0.9432 (mmm) cc_final: 0.9161 (mmm) REVERT: 0 26 LEU cc_start: 0.9592 (OUTLIER) cc_final: 0.9377 (mp) REVERT: 1 26 LEU cc_start: 0.9569 (OUTLIER) cc_final: 0.9364 (mp) REVERT: 2 94 GLU cc_start: 0.8341 (pm20) cc_final: 0.7745 (pm20) REVERT: 3 22 VAL cc_start: 0.9710 (OUTLIER) cc_final: 0.9494 (p) REVERT: 3 26 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9317 (mp) REVERT: 3 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8794 (tpp) REVERT: 3 94 GLU cc_start: 0.8322 (pm20) cc_final: 0.7800 (pm20) REVERT: 6 26 LEU cc_start: 0.9523 (OUTLIER) cc_final: 0.9316 (mp) REVERT: 6 94 GLU cc_start: 0.8297 (pm20) cc_final: 0.7636 (pm20) REVERT: 7 62 MET cc_start: 0.9421 (mmm) cc_final: 0.9076 (mmm) REVERT: 8 22 VAL cc_start: 0.9704 (OUTLIER) cc_final: 0.9472 (p) REVERT: 8 93 MET cc_start: 0.9053 (tpp) cc_final: 0.8749 (mpp) REVERT: 8 94 GLU cc_start: 0.8281 (pm20) cc_final: 0.7753 (pm20) REVERT: 9 94 GLU cc_start: 0.8382 (pm20) cc_final: 0.7855 (pm20) REVERT: a 26 LEU cc_start: 0.9513 (OUTLIER) cc_final: 0.9280 (mp) REVERT: b 22 VAL cc_start: 0.9712 (OUTLIER) cc_final: 0.9505 (p) REVERT: c 62 MET cc_start: 0.9446 (mmm) cc_final: 0.9186 (mmp) REVERT: d 22 VAL cc_start: 0.9738 (OUTLIER) cc_final: 0.9509 (p) REVERT: d 26 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9319 (mp) REVERT: d 62 MET cc_start: 0.9490 (mmm) cc_final: 0.9236 (mmm) REVERT: f 22 VAL cc_start: 0.9680 (OUTLIER) cc_final: 0.9477 (p) REVERT: f 26 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9301 (mp) REVERT: f 62 MET cc_start: 0.9351 (mmm) cc_final: 0.9108 (mmp) REVERT: f 94 GLU cc_start: 0.8367 (pm20) cc_final: 0.7663 (pm20) REVERT: g 62 MET cc_start: 0.9444 (mmm) cc_final: 0.9063 (mmm) REVERT: g 93 MET cc_start: 0.9020 (tpp) cc_final: 0.8804 (tpp) REVERT: g 94 GLU cc_start: 0.8320 (pm20) cc_final: 0.7708 (pm20) REVERT: i 22 VAL cc_start: 0.9702 (OUTLIER) cc_final: 0.9479 (p) REVERT: i 26 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9319 (mp) REVERT: i 62 MET cc_start: 0.9460 (mmm) cc_final: 0.8922 (mmm) REVERT: k 93 MET cc_start: 0.8934 (tpp) cc_final: 0.8637 (mpp) REVERT: l 26 LEU cc_start: 0.9557 (OUTLIER) cc_final: 0.9331 (mp) REVERT: l 94 GLU cc_start: 0.8290 (pm20) cc_final: 0.7784 (pm20) REVERT: n 8 PHE cc_start: 0.7945 (t80) cc_final: 0.7739 (t80) REVERT: n 22 VAL cc_start: 0.9701 (OUTLIER) cc_final: 0.9478 (p) REVERT: n 26 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9280 (mp) REVERT: p 26 LEU cc_start: 0.9549 (OUTLIER) cc_final: 0.9333 (mp) REVERT: q 22 VAL cc_start: 0.9685 (OUTLIER) cc_final: 0.9485 (p) REVERT: q 94 GLU cc_start: 0.8383 (pm20) cc_final: 0.7780 (pm20) REVERT: r 94 GLU cc_start: 0.8448 (pm20) cc_final: 0.7920 (pm20) REVERT: s 22 VAL cc_start: 0.9690 (OUTLIER) cc_final: 0.9476 (p) REVERT: s 26 LEU cc_start: 0.9495 (OUTLIER) cc_final: 0.9268 (mp) REVERT: v 94 GLU cc_start: 0.8321 (pm20) cc_final: 0.7804 (pm20) REVERT: w 62 MET cc_start: 0.9311 (mmm) cc_final: 0.9072 (mmm) REVERT: x 22 VAL cc_start: 0.9712 (OUTLIER) cc_final: 0.9488 (p) REVERT: z 22 VAL cc_start: 0.9723 (OUTLIER) cc_final: 0.9471 (p) REVERT: AA 5 THR cc_start: 0.7509 (t) cc_final: 0.6641 (t) REVERT: AA 8 PHE cc_start: 0.7871 (t80) cc_final: 0.7626 (t80) REVERT: AA 94 GLU cc_start: 0.8267 (pm20) cc_final: 0.7787 (pm20) REVERT: AC 22 VAL cc_start: 0.9684 (OUTLIER) cc_final: 0.9462 (p) REVERT: AC 93 MET cc_start: 0.8936 (tpp) cc_final: 0.8671 (mpp) REVERT: AE 26 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9301 (mp) REVERT: AF 93 MET cc_start: 0.8932 (tpp) cc_final: 0.8541 (mpp) REVERT: AF 94 GLU cc_start: 0.8284 (pm20) cc_final: 0.7793 (pm20) REVERT: AH 26 LEU cc_start: 0.9572 (OUTLIER) cc_final: 0.9353 (mp) REVERT: AI 62 MET cc_start: 0.9366 (mmm) cc_final: 0.9144 (mmp) REVERT: AJ 26 LEU cc_start: 0.9570 (OUTLIER) cc_final: 0.9315 (mp) REVERT: AJ 62 MET cc_start: 0.9379 (mmm) cc_final: 0.8913 (mmm) REVERT: AJ 94 GLU cc_start: 0.8350 (pm20) cc_final: 0.7717 (pm20) REVERT: AK 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8793 (tpp) REVERT: AL 5 THR cc_start: 0.8119 (t) cc_final: 0.7114 (t) REVERT: AL 62 MET cc_start: 0.9350 (mmm) cc_final: 0.9072 (mmm) REVERT: AL 94 GLU cc_start: 0.8433 (pm20) cc_final: 0.7896 (pm20) REVERT: AM 22 VAL cc_start: 0.9693 (OUTLIER) cc_final: 0.9451 (p) REVERT: AM 94 GLU cc_start: 0.8411 (pm20) cc_final: 0.7976 (pm20) REVERT: AO 26 LEU cc_start: 0.9570 (OUTLIER) cc_final: 0.9346 (mp) REVERT: AO 62 MET cc_start: 0.9385 (mmm) cc_final: 0.9109 (mmm) REVERT: AO 93 MET cc_start: 0.8901 (tpp) cc_final: 0.8662 (mpp) REVERT: AO 94 GLU cc_start: 0.8325 (pm20) cc_final: 0.7790 (pm20) REVERT: AQ 62 MET cc_start: 0.9403 (mmm) cc_final: 0.9152 (mmm) REVERT: AR 8 PHE cc_start: 0.8015 (t80) cc_final: 0.7711 (t80) REVERT: AR 22 VAL cc_start: 0.9720 (OUTLIER) cc_final: 0.9504 (p) REVERT: AR 93 MET cc_start: 0.8894 (tpp) cc_final: 0.8612 (mpp) REVERT: AT 22 VAL cc_start: 0.9729 (OUTLIER) cc_final: 0.9462 (p) REVERT: AW 22 VAL cc_start: 0.9734 (OUTLIER) cc_final: 0.9530 (p) REVERT: AW 26 LEU cc_start: 0.9532 (OUTLIER) cc_final: 0.9327 (mp) REVERT: AY 22 VAL cc_start: 0.9694 (OUTLIER) cc_final: 0.9478 (p) REVERT: AY 26 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9303 (mp) REVERT: AY 94 GLU cc_start: 0.8403 (pm20) cc_final: 0.7836 (pm20) REVERT: AZ 93 MET cc_start: 0.8884 (tpp) cc_final: 0.8668 (tpp) REVERT: A1 26 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9324 (mp) REVERT: A1 93 MET cc_start: 0.8893 (tpp) cc_final: 0.8623 (tpp) REVERT: A3 22 VAL cc_start: 0.9707 (OUTLIER) cc_final: 0.9479 (p) REVERT: A3 62 MET cc_start: 0.9419 (mmm) cc_final: 0.9087 (mmp) REVERT: A5 94 GLU cc_start: 0.8460 (pm20) cc_final: 0.7923 (pm20) REVERT: A5 95 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8720 (mmtt) REVERT: A6 22 VAL cc_start: 0.9721 (OUTLIER) cc_final: 0.9512 (p) REVERT: A6 26 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9234 (mp) REVERT: A8 22 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9478 (p) REVERT: A8 26 LEU cc_start: 0.9481 (OUTLIER) cc_final: 0.9259 (mp) REVERT: BA 62 MET cc_start: 0.9367 (mmm) cc_final: 0.9064 (mmp) REVERT: BB 22 VAL cc_start: 0.9705 (OUTLIER) cc_final: 0.9505 (p) REVERT: A 22 VAL cc_start: 0.9692 (OUTLIER) cc_final: 0.9454 (p) REVERT: BE 22 VAL cc_start: 0.9733 (OUTLIER) cc_final: 0.9532 (p) REVERT: BF 26 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9315 (mp) REVERT: BH 22 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9481 (p) REVERT: BH 26 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9292 (mp) REVERT: BH 62 MET cc_start: 0.9381 (mmm) cc_final: 0.9137 (mmp) REVERT: BI 93 MET cc_start: 0.8830 (tpp) cc_final: 0.8621 (tpp) REVERT: BK 26 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9316 (mp) REVERT: BM 22 VAL cc_start: 0.9666 (OUTLIER) cc_final: 0.9422 (p) REVERT: BM 26 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9251 (mp) REVERT: BM 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8731 (tpp) REVERT: BM 94 GLU cc_start: 0.8367 (pm20) cc_final: 0.7846 (pm20) REVERT: BO 73 TYR cc_start: 0.9396 (m-10) cc_final: 0.9174 (m-80) REVERT: BP 26 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9256 (mp) REVERT: BQ 62 MET cc_start: 0.9457 (mmm) cc_final: 0.9171 (mmp) REVERT: BR 22 VAL cc_start: 0.9686 (OUTLIER) cc_final: 0.9458 (p) REVERT: BR 26 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.9301 (mp) REVERT: BT 22 VAL cc_start: 0.9665 (OUTLIER) cc_final: 0.9462 (p) REVERT: BT 26 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9269 (mp) REVERT: BT 94 GLU cc_start: 0.8422 (pm20) cc_final: 0.7876 (pm20) REVERT: BT 95 LYS cc_start: 0.8886 (mmtt) cc_final: 0.8671 (mmtt) REVERT: BU 94 GLU cc_start: 0.8230 (pm20) cc_final: 0.7775 (pm20) REVERT: BW 22 VAL cc_start: 0.9716 (OUTLIER) cc_final: 0.9481 (p) REVERT: BX 94 GLU cc_start: 0.8295 (pm20) cc_final: 0.7846 (pm20) REVERT: B1 22 VAL cc_start: 0.9721 (OUTLIER) cc_final: 0.9499 (p) REVERT: B1 93 MET cc_start: 0.8896 (tpp) cc_final: 0.8648 (tpp) REVERT: B2 62 MET cc_start: 0.9425 (mmm) cc_final: 0.9201 (mmm) REVERT: B4 22 VAL cc_start: 0.9679 (OUTLIER) cc_final: 0.9462 (p) REVERT: B6 22 VAL cc_start: 0.9692 (OUTLIER) cc_final: 0.9472 (p) REVERT: B8 93 MET cc_start: 0.8827 (tpp) cc_final: 0.8591 (tpp) REVERT: B8 94 GLU cc_start: 0.8251 (pm20) cc_final: 0.7517 (pm20) REVERT: CA 62 MET cc_start: 0.9459 (mmm) cc_final: 0.9092 (mmp) REVERT: CB 22 VAL cc_start: 0.9692 (OUTLIER) cc_final: 0.9480 (p) REVERT: CC 93 MET cc_start: 0.9022 (tpp) cc_final: 0.8757 (tpp) REVERT: CD 22 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9518 (p) REVERT: CE 26 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9312 (mp) REVERT: CE 93 MET cc_start: 0.8865 (tpp) cc_final: 0.8538 (tpp) REVERT: CF 73 TYR cc_start: 0.9326 (m-10) cc_final: 0.9015 (m-80) REVERT: CG 22 VAL cc_start: 0.9703 (OUTLIER) cc_final: 0.9482 (p) REVERT: CH 62 MET cc_start: 0.9449 (mmm) cc_final: 0.9110 (mmm) REVERT: CJ 34 PHE cc_start: 0.9012 (t80) cc_final: 0.8781 (t80) REVERT: CK 73 TYR cc_start: 0.9382 (m-10) cc_final: 0.9181 (m-80) REVERT: CL 22 VAL cc_start: 0.9692 (OUTLIER) cc_final: 0.9460 (p) REVERT: CL 26 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9257 (mp) REVERT: CM 94 GLU cc_start: 0.8330 (pm20) cc_final: 0.7802 (pm20) REVERT: CN 94 GLU cc_start: 0.8127 (pm20) cc_final: 0.7655 (pm20) REVERT: CO 22 VAL cc_start: 0.9708 (OUTLIER) cc_final: 0.9506 (p) REVERT: CT 26 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9313 (mp) REVERT: CT 95 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8670 (mmtt) REVERT: CU 62 MET cc_start: 0.9394 (mmm) cc_final: 0.9070 (mmp) REVERT: CV 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7587 (t80) REVERT: CV 73 TYR cc_start: 0.9388 (m-10) cc_final: 0.9081 (m-80) REVERT: CW 73 TYR cc_start: 0.9311 (m-10) cc_final: 0.9049 (m-80) REVERT: CW 95 LYS cc_start: 0.8986 (mmtt) cc_final: 0.8762 (mmmt) REVERT: CX 5 THR cc_start: 0.7680 (t) cc_final: 0.7024 (t) REVERT: CX 94 GLU cc_start: 0.8237 (pm20) cc_final: 0.7659 (pm20) REVERT: CY 26 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9313 (mp) REVERT: CZ 34 PHE cc_start: 0.9099 (t80) cc_final: 0.8888 (t80) REVERT: C0 26 LEU cc_start: 0.9536 (OUTLIER) cc_final: 0.9305 (mp) REVERT: C0 94 GLU cc_start: 0.8289 (pm20) cc_final: 0.7865 (pm20) REVERT: C2 94 GLU cc_start: 0.8219 (pm20) cc_final: 0.7661 (pm20) REVERT: C5 26 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9262 (mp) REVERT: C7 26 LEU cc_start: 0.9462 (OUTLIER) cc_final: 0.9230 (mp) REVERT: C9 62 MET cc_start: 0.9328 (mmm) cc_final: 0.8930 (mmm) REVERT: DA 26 LEU cc_start: 0.9465 (OUTLIER) cc_final: 0.9254 (mp) REVERT: DB 62 MET cc_start: 0.9392 (mmm) cc_final: 0.9106 (mmm) REVERT: DC 26 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9209 (mp) REVERT: DC 73 TYR cc_start: 0.9401 (m-10) cc_final: 0.9126 (m-80) REVERT: DD 26 LEU cc_start: 0.9565 (OUTLIER) cc_final: 0.9346 (mp) REVERT: DE 34 PHE cc_start: 0.9155 (t80) cc_final: 0.8919 (t80) REVERT: DG 94 GLU cc_start: 0.8400 (pm20) cc_final: 0.7888 (pm20) REVERT: DG 95 LYS cc_start: 0.8929 (mmtt) cc_final: 0.8718 (mmtt) REVERT: DH 26 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9320 (mp) REVERT: DK 26 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9309 (mp) REVERT: DM 94 GLU cc_start: 0.8284 (pm20) cc_final: 0.7603 (pm20) REVERT: DP 26 LEU cc_start: 0.9549 (OUTLIER) cc_final: 0.9314 (mp) REVERT: DS 8 PHE cc_start: 0.7760 (t80) cc_final: 0.7344 (t80) REVERT: DV 62 MET cc_start: 0.9402 (mmm) cc_final: 0.9097 (mmp) REVERT: DW 8 PHE cc_start: 0.8010 (t80) cc_final: 0.7707 (t80) REVERT: DW 26 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9246 (mp) REVERT: DX 95 LYS cc_start: 0.8869 (mmtt) cc_final: 0.8621 (mmmt) REVERT: DY 62 MET cc_start: 0.9216 (mmm) cc_final: 0.8985 (mmp) REVERT: DY 94 GLU cc_start: 0.8380 (pm20) cc_final: 0.7850 (pm20) REVERT: DZ 26 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9293 (mp) REVERT: D0 62 MET cc_start: 0.9300 (mmm) cc_final: 0.9049 (mmm) REVERT: D1 26 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9175 (mp) REVERT: D2 8 PHE cc_start: 0.7905 (t80) cc_final: 0.7634 (t80) REVERT: D3 62 MET cc_start: 0.9166 (mmm) cc_final: 0.8849 (mmm) outliers start: 600 outliers final: 200 residues processed: 3400 average time/residue: 1.0995 time to fit residues: 6719.7354 Evaluate side-chains 2208 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1918 time to evaluate : 11.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 67 SER Chi-restraints excluded: chain N residue 67 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain P residue 67 SER Chi-restraints excluded: chain Q residue 67 SER Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain S residue 67 SER Chi-restraints excluded: chain T residue 22 VAL Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain V residue 26 LEU Chi-restraints excluded: chain V residue 67 SER Chi-restraints excluded: chain W residue 22 VAL Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain X residue 67 SER Chi-restraints excluded: chain Y residue 22 VAL Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Z residue 67 SER Chi-restraints excluded: chain 0 residue 26 LEU Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 1 residue 26 LEU Chi-restraints excluded: chain 1 residue 67 SER Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 3 residue 22 VAL Chi-restraints excluded: chain 3 residue 26 LEU Chi-restraints excluded: chain 3 residue 67 SER Chi-restraints excluded: chain 4 residue 67 SER Chi-restraints excluded: chain 5 residue 67 SER Chi-restraints excluded: chain 6 residue 26 LEU Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 7 residue 67 SER Chi-restraints excluded: chain 8 residue 22 VAL Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 9 residue 67 SER Chi-restraints excluded: chain a residue 26 LEU Chi-restraints excluded: chain a residue 67 SER Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain c residue 67 SER Chi-restraints excluded: chain d residue 22 VAL Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 67 SER Chi-restraints excluded: chain e residue 67 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 26 LEU Chi-restraints excluded: chain f residue 67 SER Chi-restraints excluded: chain g residue 67 SER Chi-restraints excluded: chain h residue 67 SER Chi-restraints excluded: chain i residue 22 VAL Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 67 SER Chi-restraints excluded: chain j residue 67 SER Chi-restraints excluded: chain k residue 67 SER Chi-restraints excluded: chain l residue 26 LEU Chi-restraints excluded: chain l residue 67 SER Chi-restraints excluded: chain m residue 67 SER Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain o residue 67 SER Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 67 SER Chi-restraints excluded: chain q residue 22 VAL Chi-restraints excluded: chain q residue 67 SER Chi-restraints excluded: chain r residue 67 SER Chi-restraints excluded: chain s residue 22 VAL Chi-restraints excluded: chain s residue 26 LEU Chi-restraints excluded: chain s residue 67 SER Chi-restraints excluded: chain t residue 67 SER Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 67 SER Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 67 SER Chi-restraints excluded: chain y residue 67 SER Chi-restraints excluded: chain z residue 22 VAL Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain AA residue 67 SER Chi-restraints excluded: chain AB residue 67 SER Chi-restraints excluded: chain AC residue 22 VAL Chi-restraints excluded: chain AC residue 67 SER Chi-restraints excluded: chain AD residue 67 SER Chi-restraints excluded: chain AE residue 26 LEU Chi-restraints excluded: chain AE residue 67 SER Chi-restraints excluded: chain AF residue 67 SER Chi-restraints excluded: chain AG residue 67 SER Chi-restraints excluded: chain AH residue 26 LEU Chi-restraints excluded: chain AH residue 67 SER Chi-restraints excluded: chain AI residue 67 SER Chi-restraints excluded: chain AJ residue 26 LEU Chi-restraints excluded: chain AJ residue 67 SER Chi-restraints excluded: chain AK residue 67 SER Chi-restraints excluded: chain AL residue 67 SER Chi-restraints excluded: chain AM residue 22 VAL Chi-restraints excluded: chain AM residue 67 SER Chi-restraints excluded: chain AN residue 67 SER Chi-restraints excluded: chain AO residue 26 LEU Chi-restraints excluded: chain AO residue 67 SER Chi-restraints excluded: chain AP residue 67 SER Chi-restraints excluded: chain AQ residue 67 SER Chi-restraints excluded: chain AR residue 22 VAL Chi-restraints excluded: chain AR residue 67 SER Chi-restraints excluded: chain AS residue 67 SER Chi-restraints excluded: chain AT residue 22 VAL Chi-restraints excluded: chain AT residue 67 SER Chi-restraints excluded: chain AU residue 67 SER Chi-restraints excluded: chain AV residue 67 SER Chi-restraints excluded: chain AW residue 22 VAL Chi-restraints excluded: chain AW residue 26 LEU Chi-restraints excluded: chain AW residue 67 SER Chi-restraints excluded: chain AX residue 67 SER Chi-restraints excluded: chain AY residue 22 VAL Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 67 SER Chi-restraints excluded: chain AZ residue 67 SER Chi-restraints excluded: chain A0 residue 67 SER Chi-restraints excluded: chain A1 residue 26 LEU Chi-restraints excluded: chain A1 residue 67 SER Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A3 residue 22 VAL Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A4 residue 67 SER Chi-restraints excluded: chain A5 residue 67 SER Chi-restraints excluded: chain A6 residue 22 VAL Chi-restraints excluded: chain A6 residue 26 LEU Chi-restraints excluded: chain A6 residue 67 SER Chi-restraints excluded: chain A7 residue 67 SER Chi-restraints excluded: chain A8 residue 22 VAL Chi-restraints excluded: chain A8 residue 26 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A9 residue 67 SER Chi-restraints excluded: chain BA residue 67 SER Chi-restraints excluded: chain BB residue 22 VAL Chi-restraints excluded: chain BB residue 67 SER Chi-restraints excluded: chain BC residue 67 SER Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain BD residue 67 SER Chi-restraints excluded: chain BE residue 22 VAL Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BF residue 26 LEU Chi-restraints excluded: chain BF residue 67 SER Chi-restraints excluded: chain BG residue 67 SER Chi-restraints excluded: chain BH residue 22 VAL Chi-restraints excluded: chain BH residue 26 LEU Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BI residue 67 SER Chi-restraints excluded: chain BJ residue 67 SER Chi-restraints excluded: chain BK residue 26 LEU Chi-restraints excluded: chain BK residue 67 SER Chi-restraints excluded: chain BL residue 67 SER Chi-restraints excluded: chain BM residue 22 VAL Chi-restraints excluded: chain BM residue 26 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BN residue 67 SER Chi-restraints excluded: chain BO residue 67 SER Chi-restraints excluded: chain BP residue 26 LEU Chi-restraints excluded: chain BP residue 67 SER Chi-restraints excluded: chain BQ residue 67 SER Chi-restraints excluded: chain BR residue 22 VAL Chi-restraints excluded: chain BR residue 26 LEU Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BS residue 67 SER Chi-restraints excluded: chain BT residue 22 VAL Chi-restraints excluded: chain BT residue 26 LEU Chi-restraints excluded: chain BT residue 67 SER Chi-restraints excluded: chain BU residue 67 SER Chi-restraints excluded: chain BV residue 67 SER Chi-restraints excluded: chain BW residue 22 VAL Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BX residue 67 SER Chi-restraints excluded: chain BY residue 67 SER Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain B0 residue 67 SER Chi-restraints excluded: chain B1 residue 22 VAL Chi-restraints excluded: chain B1 residue 67 SER Chi-restraints excluded: chain B2 residue 67 SER Chi-restraints excluded: chain B3 residue 67 SER Chi-restraints excluded: chain B4 residue 22 VAL Chi-restraints excluded: chain B4 residue 67 SER Chi-restraints excluded: chain B5 residue 67 SER Chi-restraints excluded: chain B6 residue 22 VAL Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B7 residue 67 SER Chi-restraints excluded: chain B8 residue 67 SER Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain CA residue 67 SER Chi-restraints excluded: chain CB residue 22 VAL Chi-restraints excluded: chain CB residue 67 SER Chi-restraints excluded: chain CC residue 67 SER Chi-restraints excluded: chain CD residue 22 VAL Chi-restraints excluded: chain CD residue 67 SER Chi-restraints excluded: chain CE residue 26 LEU Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CF residue 67 SER Chi-restraints excluded: chain CG residue 22 VAL Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CH residue 67 SER Chi-restraints excluded: chain CI residue 67 SER Chi-restraints excluded: chain CJ residue 67 SER Chi-restraints excluded: chain CK residue 67 SER Chi-restraints excluded: chain CL residue 22 VAL Chi-restraints excluded: chain CL residue 26 LEU Chi-restraints excluded: chain CL residue 67 SER Chi-restraints excluded: chain CM residue 67 SER Chi-restraints excluded: chain CN residue 67 SER Chi-restraints excluded: chain CO residue 22 VAL Chi-restraints excluded: chain CO residue 67 SER Chi-restraints excluded: chain CP residue 67 SER Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CR residue 67 SER Chi-restraints excluded: chain CS residue 67 SER Chi-restraints excluded: chain CT residue 26 LEU Chi-restraints excluded: chain CT residue 67 SER Chi-restraints excluded: chain CU residue 67 SER Chi-restraints excluded: chain CV residue 67 SER Chi-restraints excluded: chain CW residue 67 SER Chi-restraints excluded: chain CX residue 67 SER Chi-restraints excluded: chain CY residue 26 LEU Chi-restraints excluded: chain CY residue 67 SER Chi-restraints excluded: chain CZ residue 67 SER Chi-restraints excluded: chain C0 residue 26 LEU Chi-restraints excluded: chain C0 residue 67 SER Chi-restraints excluded: chain C1 residue 67 SER Chi-restraints excluded: chain C2 residue 67 SER Chi-restraints excluded: chain C3 residue 67 SER Chi-restraints excluded: chain C4 residue 67 SER Chi-restraints excluded: chain C5 residue 26 LEU Chi-restraints excluded: chain C5 residue 67 SER Chi-restraints excluded: chain C6 residue 67 SER Chi-restraints excluded: chain C7 residue 26 LEU Chi-restraints excluded: chain C7 residue 67 SER Chi-restraints excluded: chain C8 residue 67 SER Chi-restraints excluded: chain C9 residue 67 SER Chi-restraints excluded: chain DA residue 26 LEU Chi-restraints excluded: chain DA residue 67 SER Chi-restraints excluded: chain DB residue 67 SER Chi-restraints excluded: chain DC residue 26 LEU Chi-restraints excluded: chain DC residue 67 SER Chi-restraints excluded: chain DD residue 26 LEU Chi-restraints excluded: chain DD residue 67 SER Chi-restraints excluded: chain DE residue 67 SER Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DG residue 67 SER Chi-restraints excluded: chain DH residue 26 LEU Chi-restraints excluded: chain DH residue 67 SER Chi-restraints excluded: chain DI residue 67 SER Chi-restraints excluded: chain DJ residue 67 SER Chi-restraints excluded: chain DK residue 26 LEU Chi-restraints excluded: chain DK residue 67 SER Chi-restraints excluded: chain DL residue 67 SER Chi-restraints excluded: chain DM residue 67 SER Chi-restraints excluded: chain DN residue 67 SER Chi-restraints excluded: chain DO residue 67 SER Chi-restraints excluded: chain DP residue 26 LEU Chi-restraints excluded: chain DP residue 67 SER Chi-restraints excluded: chain DQ residue 67 SER Chi-restraints excluded: chain DR residue 67 SER Chi-restraints excluded: chain DS residue 67 SER Chi-restraints excluded: chain DT residue 67 SER Chi-restraints excluded: chain DU residue 67 SER Chi-restraints excluded: chain DV residue 67 SER Chi-restraints excluded: chain DW residue 26 LEU Chi-restraints excluded: chain DW residue 67 SER Chi-restraints excluded: chain DX residue 67 SER Chi-restraints excluded: chain DY residue 67 SER Chi-restraints excluded: chain DZ residue 26 LEU Chi-restraints excluded: chain DZ residue 67 SER Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D1 residue 26 LEU Chi-restraints excluded: chain D1 residue 67 SER Chi-restraints excluded: chain D2 residue 67 SER Chi-restraints excluded: chain D3 residue 67 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 9.9990 chunk 1364 optimal weight: 20.0000 chunk 757 optimal weight: 8.9990 chunk 466 optimal weight: 6.9990 chunk 920 optimal weight: 4.9990 chunk 728 optimal weight: 5.9990 chunk 1410 optimal weight: 0.9980 chunk 545 optimal weight: 4.9990 chunk 857 optimal weight: 0.6980 chunk 1050 optimal weight: 5.9990 chunk 1634 optimal weight: 20.0000 overall best weight: 3.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS E 56 HIS F 56 HIS H 56 HIS I 56 HIS K 56 HIS L 56 HIS N 56 HIS O 56 HIS P 56 HIS Q 56 HIS S 56 HIS T 56 HIS V 56 HIS X 56 HIS Y 56 HIS 0 56 HIS 1 56 HIS 3 56 HIS 4 56 HIS 8 56 HIS 9 56 HIS b 56 HIS c 56 HIS e 56 HIS f 56 HIS h 56 HIS j 56 HIS m 56 HIS n 56 HIS r 56 HIS s 56 HIS u 56 HIS v 56 HIS w 56 HIS x 56 HIS y 56 HIS AA 56 HIS AC 56 HIS AD 56 HIS AF 56 HIS AG 56 HIS AH 56 HIS AI 56 HIS AJ 56 HIS AL 56 HIS AO 56 HIS AQ 56 HIS AR 56 HIS AT 56 HIS AU 56 HIS AV 56 HIS AW 56 HIS AY 56 HIS AZ 56 HIS A2 56 HIS A3 56 HIS A4 56 HIS A5 56 HIS A6 56 HIS A7 56 HIS A9 56 HIS BA 56 HIS BC 56 HIS A 56 HIS BE 56 HIS BH 56 HIS BJ 56 HIS BK 56 HIS BL 56 HIS BM 56 HIS BN 56 HIS BP 56 HIS BQ 56 HIS BR 56 HIS BS 56 HIS BV 56 HIS BW 56 HIS BX 56 HIS BY 56 HIS BZ 56 HIS B0 56 HIS B2 56 HIS B5 56 HIS B6 56 HIS B7 56 HIS B8 56 HIS B9 56 HIS CA 56 HIS CB 56 HIS CD 56 HIS CE 56 HIS CG 56 HIS CH 56 HIS CI 56 HIS CJ 56 HIS CK 56 HIS CM 56 HIS CN 56 HIS CO 56 HIS CP 56 HIS CQ 56 HIS CS 56 HIS CT 56 HIS CU 56 HIS CW 56 HIS CX 56 HIS CZ 56 HIS C0 56 HIS C3 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 DG 56 HIS DI 56 HIS DJ 56 HIS DL 56 HIS DM 56 HIS DN 56 HIS DO 56 HIS DP 56 HIS DQ 56 HIS DR 56 HIS DT 56 HIS DU 56 HIS DV 56 HIS DW 56 HIS DX 56 HIS DZ 56 HIS D1 56 HIS D2 56 HIS Total number of N/Q/H flips: 138 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8688 moved from start: 0.1739 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 140200 Z= 0.261 Angle : 0.692 12.306 191800 Z= 0.350 Chirality : 0.044 0.137 25200 Planarity : 0.006 0.064 23000 Dihedral : 7.119 55.623 19338 Min Nonbonded Distance : 2.181 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 3.61 % Allowed : 16.79 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.88 (0.06), residues: 18400 helix: 2.92 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.27 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDZ 56 PHE 0.019 0.002 PHECJ 34 TYR 0.012 0.001 TYRDO 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 2874 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 541 poor density : 2333 time to evaluate : 13.008 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 93 MET cc_start: 0.9184 (tpp) cc_final: 0.8762 (mpp) REVERT: B 95 LYS cc_start: 0.9022 (mmtt) cc_final: 0.8390 (tmtt) REVERT: C 68 PHE cc_start: 0.9495 (m-80) cc_final: 0.9196 (t80) REVERT: C 93 MET cc_start: 0.9217 (tpp) cc_final: 0.8945 (tpp) REVERT: C 95 LYS cc_start: 0.9029 (mmtt) cc_final: 0.8702 (tmtt) REVERT: D 68 PHE cc_start: 0.9458 (OUTLIER) cc_final: 0.9081 (t80) REVERT: D 95 LYS cc_start: 0.9066 (mmtt) cc_final: 0.8443 (tmtt) REVERT: E 68 PHE cc_start: 0.9516 (OUTLIER) cc_final: 0.8950 (t80) REVERT: E 95 LYS cc_start: 0.9154 (mmtt) cc_final: 0.8409 (tmtt) REVERT: F 69 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.8633 (t80) REVERT: F 95 LYS cc_start: 0.8929 (mmtt) cc_final: 0.8447 (tmtt) REVERT: G 68 PHE cc_start: 0.9480 (OUTLIER) cc_final: 0.9158 (t80) REVERT: G 95 LYS cc_start: 0.8875 (mmtt) cc_final: 0.8424 (tmtt) REVERT: H 68 PHE cc_start: 0.9452 (m-80) cc_final: 0.9191 (t80) REVERT: H 95 LYS cc_start: 0.8971 (mmtt) cc_final: 0.8430 (tmtt) REVERT: J 68 PHE cc_start: 0.9471 (OUTLIER) cc_final: 0.9018 (t80) REVERT: J 93 MET cc_start: 0.9210 (mmm) cc_final: 0.8960 (tpp) REVERT: L 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9143 (t80) REVERT: M 68 PHE cc_start: 0.9521 (m-80) cc_final: 0.9216 (t80) REVERT: M 93 MET cc_start: 0.9014 (tpp) cc_final: 0.8800 (tpp) REVERT: N 68 PHE cc_start: 0.9488 (OUTLIER) cc_final: 0.9122 (t80) REVERT: O 62 MET cc_start: 0.9435 (mmm) cc_final: 0.9234 (mmm) REVERT: P 93 MET cc_start: 0.9110 (tpp) cc_final: 0.8885 (tpp) REVERT: Q 62 MET cc_start: 0.9296 (mmm) cc_final: 0.9001 (mmm) REVERT: Q 68 PHE cc_start: 0.9466 (OUTLIER) cc_final: 0.9129 (t80) REVERT: R 68 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.9157 (t80) REVERT: S 68 PHE cc_start: 0.9469 (OUTLIER) cc_final: 0.9102 (t80) REVERT: S 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8751 (tpp) REVERT: T 68 PHE cc_start: 0.9474 (OUTLIER) cc_final: 0.9120 (t80) REVERT: T 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8765 (tpp) REVERT: U 68 PHE cc_start: 0.9484 (m-80) cc_final: 0.9053 (t80) REVERT: U 69 PHE cc_start: 0.9422 (OUTLIER) cc_final: 0.8533 (t80) REVERT: U 93 MET cc_start: 0.9041 (tpp) cc_final: 0.8583 (mpp) REVERT: V 68 PHE cc_start: 0.9497 (OUTLIER) cc_final: 0.9120 (t80) REVERT: W 68 PHE cc_start: 0.9461 (m-80) cc_final: 0.9051 (t80) REVERT: W 93 MET cc_start: 0.8946 (tpp) cc_final: 0.8646 (tpp) REVERT: X 93 MET cc_start: 0.9080 (tpp) cc_final: 0.8767 (tpp) REVERT: Y 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9127 (t80) REVERT: 1 68 PHE cc_start: 0.9491 (m-80) cc_final: 0.9238 (t80) REVERT: 1 69 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.8727 (t80) REVERT: 2 68 PHE cc_start: 0.9485 (OUTLIER) cc_final: 0.9139 (t80) REVERT: 2 93 MET cc_start: 0.9123 (tpp) cc_final: 0.8826 (tpp) REVERT: 3 68 PHE cc_start: 0.9464 (OUTLIER) cc_final: 0.9099 (t80) REVERT: 4 94 GLU cc_start: 0.8277 (pm20) cc_final: 0.7714 (pm20) REVERT: 5 94 GLU cc_start: 0.8346 (pm20) cc_final: 0.7770 (pm20) REVERT: 6 68 PHE cc_start: 0.9463 (m-80) cc_final: 0.8988 (t80) REVERT: 6 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8595 (tpp) REVERT: 7 62 MET cc_start: 0.9349 (mmm) cc_final: 0.9118 (mmm) REVERT: 8 26 LEU cc_start: 0.9476 (mp) cc_final: 0.9246 (mp) REVERT: 8 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.8944 (t80) REVERT: 9 68 PHE cc_start: 0.9484 (OUTLIER) cc_final: 0.9073 (t80) REVERT: a 68 PHE cc_start: 0.9473 (OUTLIER) cc_final: 0.9132 (t80) REVERT: a 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8674 (mpp) REVERT: a 94 GLU cc_start: 0.7890 (pm20) cc_final: 0.6063 (pm20) REVERT: a 95 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8720 (mmtt) REVERT: c 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9046 (t80) REVERT: c 93 MET cc_start: 0.9296 (tpp) cc_final: 0.8933 (tpp) REVERT: d 62 MET cc_start: 0.9477 (mmm) cc_final: 0.9229 (mmm) REVERT: d 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9130 (t80) REVERT: d 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8895 (tpp) REVERT: e 68 PHE cc_start: 0.9492 (OUTLIER) cc_final: 0.9080 (t80) REVERT: f 68 PHE cc_start: 0.9369 (OUTLIER) cc_final: 0.8970 (t80) REVERT: g 68 PHE cc_start: 0.9396 (m-80) cc_final: 0.8966 (t80) REVERT: h 93 MET cc_start: 0.9158 (tpp) cc_final: 0.8904 (tpp) REVERT: i 62 MET cc_start: 0.9439 (mmm) cc_final: 0.9211 (mmm) REVERT: k 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9013 (t80) REVERT: m 62 MET cc_start: 0.9383 (mmm) cc_final: 0.9078 (mmm) REVERT: m 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9057 (t80) REVERT: m 93 MET cc_start: 0.9062 (tpp) cc_final: 0.8808 (tpp) REVERT: n 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9023 (t80) REVERT: o 93 MET cc_start: 0.9209 (tpp) cc_final: 0.8823 (tpp) REVERT: p 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9025 (t80) REVERT: p 93 MET cc_start: 0.9214 (tpp) cc_final: 0.8772 (tpp) REVERT: q 68 PHE cc_start: 0.9377 (m-80) cc_final: 0.8907 (t80) REVERT: q 93 MET cc_start: 0.9034 (tpp) cc_final: 0.8689 (tpp) REVERT: r 93 MET cc_start: 0.9131 (tpp) cc_final: 0.8780 (tpp) REVERT: s 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9040 (t80) REVERT: v 68 PHE cc_start: 0.9354 (m-80) cc_final: 0.8919 (t80) REVERT: x 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.8960 (t80) REVERT: y 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9027 (t80) REVERT: y 94 GLU cc_start: 0.8401 (pm20) cc_final: 0.7854 (pm20) REVERT: y 95 LYS cc_start: 0.8879 (mmtt) cc_final: 0.8661 (mmtt) REVERT: AA 68 PHE cc_start: 0.9364 (m-80) cc_final: 0.8943 (t80) REVERT: AC 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.8980 (t80) REVERT: AC 93 MET cc_start: 0.8953 (tpp) cc_final: 0.8676 (tpp) REVERT: AD 68 PHE cc_start: 0.9407 (OUTLIER) cc_final: 0.8994 (t80) REVERT: AD 93 MET cc_start: 0.8933 (mmm) cc_final: 0.8721 (tpp) REVERT: AE 68 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.8961 (t80) REVERT: AF 68 PHE cc_start: 0.9368 (m-80) cc_final: 0.9027 (t80) REVERT: AG 68 PHE cc_start: 0.9301 (OUTLIER) cc_final: 0.8981 (t80) REVERT: AG 93 MET cc_start: 0.9100 (tpp) cc_final: 0.8641 (tpp) REVERT: AH 68 PHE cc_start: 0.9289 (m-80) cc_final: 0.8838 (t80) REVERT: AI 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9024 (t80) REVERT: AJ 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.8944 (t80) REVERT: AK 68 PHE cc_start: 0.9367 (m-80) cc_final: 0.9139 (t80) REVERT: AL 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.8997 (t80) REVERT: AL 93 MET cc_start: 0.9166 (tpp) cc_final: 0.8624 (tpp) REVERT: AM 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9104 (t80) REVERT: AN 62 MET cc_start: 0.9427 (mmm) cc_final: 0.9037 (mmm) REVERT: AN 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9029 (t80) REVERT: AO 62 MET cc_start: 0.9449 (mmm) cc_final: 0.9182 (mmm) REVERT: AP 69 PHE cc_start: 0.9423 (OUTLIER) cc_final: 0.8579 (t80) REVERT: AP 93 MET cc_start: 0.9144 (tpp) cc_final: 0.8665 (mpp) REVERT: AQ 68 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.9038 (t80) REVERT: AQ 94 GLU cc_start: 0.8403 (pm20) cc_final: 0.7808 (pm20) REVERT: AR 68 PHE cc_start: 0.9313 (m-80) cc_final: 0.8888 (t80) REVERT: AR 69 PHE cc_start: 0.9422 (OUTLIER) cc_final: 0.8791 (t80) REVERT: AT 68 PHE cc_start: 0.9329 (OUTLIER) cc_final: 0.8919 (t80) REVERT: AU 68 PHE cc_start: 0.9389 (m-80) cc_final: 0.9109 (t80) REVERT: AU 93 MET cc_start: 0.8950 (tpp) cc_final: 0.8710 (tpp) REVERT: AV 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9009 (t80) REVERT: AV 93 MET cc_start: 0.8844 (tpp) cc_final: 0.8580 (tpp) REVERT: AW 68 PHE cc_start: 0.9314 (m-80) cc_final: 0.9010 (t80) REVERT: AX 93 MET cc_start: 0.9118 (tpp) cc_final: 0.8909 (tpp) REVERT: AY 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.8997 (t80) REVERT: AZ 68 PHE cc_start: 0.9385 (m-80) cc_final: 0.8926 (t80) REVERT: A0 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9041 (t80) REVERT: A1 68 PHE cc_start: 0.9369 (m-80) cc_final: 0.9106 (t80) REVERT: A1 93 MET cc_start: 0.8819 (tpp) cc_final: 0.8491 (tpp) REVERT: A3 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.9093 (t80) REVERT: A4 69 PHE cc_start: 0.9413 (OUTLIER) cc_final: 0.8516 (t80) REVERT: A5 62 MET cc_start: 0.9278 (mmm) cc_final: 0.8904 (mmm) REVERT: A5 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9021 (t80) REVERT: A6 68 PHE cc_start: 0.9345 (OUTLIER) cc_final: 0.8930 (t80) REVERT: A7 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.8971 (t80) REVERT: A8 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.8992 (t80) REVERT: A8 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8625 (mpp) REVERT: A9 93 MET cc_start: 0.8820 (tpp) cc_final: 0.8470 (tpp) REVERT: BB 68 PHE cc_start: 0.9368 (m-80) cc_final: 0.9086 (t80) REVERT: BB 69 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.8646 (t80) REVERT: A 68 PHE cc_start: 0.9338 (OUTLIER) cc_final: 0.8872 (t80) REVERT: A 93 MET cc_start: 0.8825 (tpp) cc_final: 0.8603 (mpp) REVERT: BD 93 MET cc_start: 0.8933 (tpp) cc_final: 0.8654 (tpp) REVERT: BF 68 PHE cc_start: 0.9353 (m-80) cc_final: 0.9059 (t80) REVERT: BG 68 PHE cc_start: 0.9333 (OUTLIER) cc_final: 0.8988 (t80) REVERT: BH 62 MET cc_start: 0.9416 (mmm) cc_final: 0.9185 (mmp) REVERT: BH 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.8920 (t80) REVERT: BH 93 MET cc_start: 0.8683 (tpp) cc_final: 0.8338 (mpp) REVERT: BI 68 PHE cc_start: 0.9350 (m-80) cc_final: 0.9062 (t80) REVERT: BJ 68 PHE cc_start: 0.9323 (OUTLIER) cc_final: 0.8980 (t80) REVERT: BK 68 PHE cc_start: 0.9357 (m-80) cc_final: 0.9079 (t80) REVERT: BK 69 PHE cc_start: 0.9392 (OUTLIER) cc_final: 0.8763 (t80) REVERT: BK 93 MET cc_start: 0.8778 (tpp) cc_final: 0.8459 (tpp) REVERT: BL 93 MET cc_start: 0.9203 (mmm) cc_final: 0.8973 (tpp) REVERT: BM 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.8998 (t80) REVERT: BM 93 MET cc_start: 0.8942 (tpp) cc_final: 0.8630 (tpp) REVERT: BN 93 MET cc_start: 0.8918 (tpp) cc_final: 0.8692 (tpp) REVERT: BO 68 PHE cc_start: 0.9400 (OUTLIER) cc_final: 0.9038 (t80) REVERT: BO 73 TYR cc_start: 0.9368 (m-10) cc_final: 0.9168 (m-80) REVERT: BP 69 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.8503 (t80) REVERT: BP 93 MET cc_start: 0.9156 (mmm) cc_final: 0.8944 (tpp) REVERT: BQ 62 MET cc_start: 0.9437 (mmm) cc_final: 0.9185 (mmp) REVERT: BQ 68 PHE cc_start: 0.9369 (OUTLIER) cc_final: 0.9010 (t80) REVERT: BR 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.8966 (t80) REVERT: BT 68 PHE cc_start: 0.9351 (OUTLIER) cc_final: 0.9015 (t80) REVERT: BU 68 PHE cc_start: 0.9380 (m-80) cc_final: 0.9117 (t80) REVERT: BU 93 MET cc_start: 0.8985 (tpp) cc_final: 0.8591 (tpp) REVERT: BV 93 MET cc_start: 0.9139 (tpp) cc_final: 0.8903 (tpp) REVERT: BX 68 PHE cc_start: 0.9346 (m-80) cc_final: 0.9094 (t80) REVERT: BX 69 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8389 (t80) REVERT: BY 69 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.8437 (t80) REVERT: BY 93 MET cc_start: 0.9093 (tpp) cc_final: 0.8832 (tpp) REVERT: BY 94 GLU cc_start: 0.7821 (pm20) cc_final: 0.7025 (pm20) REVERT: BZ 68 PHE cc_start: 0.9374 (m-80) cc_final: 0.9130 (t80) REVERT: B0 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9013 (t80) REVERT: B1 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.8879 (t80) REVERT: B1 69 PHE cc_start: 0.9419 (OUTLIER) cc_final: 0.8686 (t80) REVERT: B1 93 MET cc_start: 0.8899 (tpp) cc_final: 0.8597 (tpp) REVERT: B2 68 PHE cc_start: 0.9387 (m-80) cc_final: 0.9041 (t80) REVERT: B3 62 MET cc_start: 0.9426 (mmm) cc_final: 0.9175 (mmm) REVERT: B3 93 MET cc_start: 0.9155 (tpp) cc_final: 0.8638 (tpp) REVERT: B4 68 PHE cc_start: 0.9352 (m-80) cc_final: 0.9093 (t80) REVERT: B4 69 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.8547 (t80) REVERT: B4 93 MET cc_start: 0.9132 (mmm) cc_final: 0.8884 (tpp) REVERT: B6 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.8973 (t80) REVERT: B8 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.8983 (t80) REVERT: B8 93 MET cc_start: 0.8933 (tpp) cc_final: 0.8697 (tpp) REVERT: B9 68 PHE cc_start: 0.9349 (m-80) cc_final: 0.8896 (t80) REVERT: B9 69 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.8688 (t80) REVERT: CA 62 MET cc_start: 0.9454 (mmm) cc_final: 0.9178 (mmp) REVERT: CA 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.8960 (t80) REVERT: CB 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9034 (t80) REVERT: CB 73 TYR cc_start: 0.9401 (m-80) cc_final: 0.9103 (m-80) REVERT: CB 93 MET cc_start: 0.9095 (tpp) cc_final: 0.8510 (tpp) REVERT: CD 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9021 (t80) REVERT: CD 69 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.8719 (t80) REVERT: CE 68 PHE cc_start: 0.9348 (m-80) cc_final: 0.8991 (t80) REVERT: CF 93 MET cc_start: 0.8821 (tpp) cc_final: 0.8557 (tpp) REVERT: CG 68 PHE cc_start: 0.9303 (OUTLIER) cc_final: 0.8974 (t80) REVERT: CI 68 PHE cc_start: 0.9401 (OUTLIER) cc_final: 0.9050 (t80) REVERT: CJ 68 PHE cc_start: 0.9335 (m-80) cc_final: 0.9068 (t80) REVERT: CK 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9064 (t80) REVERT: CK 93 MET cc_start: 0.8965 (tpp) cc_final: 0.8757 (tpp) REVERT: CL 62 MET cc_start: 0.9410 (mmm) cc_final: 0.9185 (mmp) REVERT: CL 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.8945 (t80) REVERT: CO 68 PHE cc_start: 0.9391 (m-80) cc_final: 0.9123 (t80) REVERT: CP 68 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.9030 (t80) REVERT: CP 93 MET cc_start: 0.8898 (tpp) cc_final: 0.8501 (tpp) REVERT: CQ 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.8931 (t80) REVERT: CR 8 PHE cc_start: 0.7892 (t80) cc_final: 0.7631 (t80) REVERT: CR 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9003 (t80) REVERT: CS 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8879 (t80) REVERT: CT 68 PHE cc_start: 0.9391 (m-80) cc_final: 0.9135 (t80) REVERT: CU 62 MET cc_start: 0.9387 (mmm) cc_final: 0.9149 (mmp) REVERT: CU 69 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.8216 (t80) REVERT: CU 73 TYR cc_start: 0.9307 (m-10) cc_final: 0.8482 (m-80) REVERT: CV 8 PHE cc_start: 0.7748 (t80) cc_final: 0.7524 (t80) REVERT: CV 68 PHE cc_start: 0.9305 (OUTLIER) cc_final: 0.8994 (t80) REVERT: CV 73 TYR cc_start: 0.9340 (m-10) cc_final: 0.9088 (m-80) REVERT: CV 93 MET cc_start: 0.9250 (mmm) cc_final: 0.8930 (tpp) REVERT: CX 68 PHE cc_start: 0.9338 (OUTLIER) cc_final: 0.9020 (t80) REVERT: CX 93 MET cc_start: 0.8884 (tpp) cc_final: 0.8551 (tpp) REVERT: CY 68 PHE cc_start: 0.9353 (m-80) cc_final: 0.9029 (t80) REVERT: CY 93 MET cc_start: 0.9077 (tpp) cc_final: 0.8731 (tpp) REVERT: CZ 34 PHE cc_start: 0.9075 (t80) cc_final: 0.8855 (t80) REVERT: CZ 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9045 (t80) REVERT: CZ 93 MET cc_start: 0.9015 (tpp) cc_final: 0.8631 (tpp) REVERT: C0 26 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9256 (mp) REVERT: C0 68 PHE cc_start: 0.9295 (m-80) cc_final: 0.8993 (t80) REVERT: C3 68 PHE cc_start: 0.9353 (m-80) cc_final: 0.9064 (t80) REVERT: C4 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9041 (t80) REVERT: C4 93 MET cc_start: 0.9079 (tpp) cc_final: 0.8810 (tpp) REVERT: C4 94 GLU cc_start: 0.7865 (pm20) cc_final: 0.7100 (pm20) REVERT: C5 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.8920 (t80) REVERT: C5 93 MET cc_start: 0.8946 (tpp) cc_final: 0.8511 (mpp) REVERT: C7 68 PHE cc_start: 0.9320 (OUTLIER) cc_final: 0.8874 (t80) REVERT: C8 68 PHE cc_start: 0.9407 (m-80) cc_final: 0.9149 (t80) REVERT: C8 69 PHE cc_start: 0.9334 (OUTLIER) cc_final: 0.8632 (t80) REVERT: DA 68 PHE cc_start: 0.9332 (m-80) cc_final: 0.9012 (t80) REVERT: DA 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8524 (mpp) REVERT: DB 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9063 (t80) REVERT: DB 93 MET cc_start: 0.9241 (mmm) cc_final: 0.9026 (tpp) REVERT: DC 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.8953 (t80) REVERT: DE 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.8934 (t80) REVERT: DE 69 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.8686 (t80) REVERT: DF 68 PHE cc_start: 0.9344 (m-80) cc_final: 0.9044 (t80) REVERT: DF 93 MET cc_start: 0.8810 (tpp) cc_final: 0.8596 (tpp) REVERT: DG 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9016 (t80) REVERT: DG 69 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.8702 (t80) REVERT: DH 93 MET cc_start: 0.9094 (tpp) cc_final: 0.8883 (tpp) REVERT: DI 68 PHE cc_start: 0.9334 (m-80) cc_final: 0.9029 (t80) REVERT: DJ 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9097 (t80) REVERT: DJ 93 MET cc_start: 0.9076 (tpp) cc_final: 0.8876 (tpp) REVERT: DL 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9105 (t80) REVERT: DM 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9022 (t80) REVERT: DN 69 PHE cc_start: 0.9409 (OUTLIER) cc_final: 0.8555 (t80) REVERT: DP 68 PHE cc_start: 0.9359 (m-80) cc_final: 0.9054 (t80) REVERT: DP 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8614 (tpp) REVERT: DQ 93 MET cc_start: 0.8877 (tpp) cc_final: 0.8545 (tpp) REVERT: DS 8 PHE cc_start: 0.7763 (t80) cc_final: 0.7433 (t80) REVERT: DT 68 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9061 (t80) REVERT: DT 93 MET cc_start: 0.8896 (tpp) cc_final: 0.8599 (tpp) REVERT: DU 68 PHE cc_start: 0.9367 (m-80) cc_final: 0.9115 (t80) REVERT: DU 69 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.8642 (t80) REVERT: DV 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9002 (t80) REVERT: DV 93 MET cc_start: 0.8962 (tpp) cc_final: 0.8699 (tpp) REVERT: DY 62 MET cc_start: 0.8997 (mmm) cc_final: 0.8751 (mmp) REVERT: DY 69 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8794 (t80) REVERT: DZ 69 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.8693 (t80) REVERT: DZ 93 MET cc_start: 0.8975 (tpp) cc_final: 0.8640 (tpp) REVERT: D0 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8851 (tpp) REVERT: D2 69 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.8586 (t80) outliers start: 541 outliers final: 287 residues processed: 2675 average time/residue: 1.1428 time to fit residues: 5440.5410 Evaluate side-chains 2340 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 1942 time to evaluate : 10.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain N residue 67 SER Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 67 SER Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 67 SER Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain S residue 67 SER Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 67 SER Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain X residue 67 SER Chi-restraints excluded: chain X residue 68 PHE Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 67 SER Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 67 SER Chi-restraints excluded: chain 5 residue 67 SER Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 67 SER Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 67 SER Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 67 SER Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain c residue 67 SER Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 67 SER Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 67 SER Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain h residue 67 SER Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 67 SER Chi-restraints excluded: chain k residue 67 SER Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 67 SER Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 67 SER Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain o residue 67 SER Chi-restraints excluded: chain p residue 67 SER Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 67 SER Chi-restraints excluded: chain r residue 67 SER Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 67 SER Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 67 SER Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain y residue 67 SER Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AA residue 67 SER Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 67 SER Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 67 SER Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 67 SER Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 67 SER Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 67 SER Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 67 SER Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 67 SER Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AK residue 67 SER Chi-restraints excluded: chain AL residue 67 SER Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AN residue 67 SER Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 67 SER Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 67 SER Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AQ residue 67 SER Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 67 SER Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 67 SER Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 67 SER Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 67 SER Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AX residue 67 SER Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain AZ residue 67 SER Chi-restraints excluded: chain A0 residue 67 SER Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 67 SER Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 67 SER Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 67 SER Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 67 SER Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 67 SER Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 67 SER Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 67 SER Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 67 SER Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BI residue 67 SER Chi-restraints excluded: chain BJ residue 67 SER Chi-restraints excluded: chain BJ residue 68 PHE Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 67 SER Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 67 SER Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 67 SER Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 67 SER Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 67 SER Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 67 SER Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 67 SER Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BX residue 67 SER Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 67 SER Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain B0 residue 67 SER Chi-restraints excluded: chain B0 residue 68 PHE Chi-restraints excluded: chain B1 residue 67 SER Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 67 SER Chi-restraints excluded: chain B3 residue 67 SER Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 67 SER Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 67 SER Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 67 SER Chi-restraints excluded: chain B8 residue 68 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 67 SER Chi-restraints excluded: chain CA residue 68 PHE Chi-restraints excluded: chain CB residue 67 SER Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 67 SER Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 67 SER Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 67 SER Chi-restraints excluded: chain CF residue 68 PHE Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 67 SER Chi-restraints excluded: chain CI residue 67 SER Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CJ residue 67 SER Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 67 SER Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 67 SER Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CM residue 67 SER Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 67 SER Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 67 SER Chi-restraints excluded: chain CP residue 67 SER Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 67 SER Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 67 SER Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 67 SER Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 67 SER Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 67 SER Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 67 SER Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 5 THR Chi-restraints excluded: chain CX residue 67 SER Chi-restraints excluded: chain CX residue 68 PHE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 67 SER Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 67 SER Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 26 LEU Chi-restraints excluded: chain C1 residue 67 SER Chi-restraints excluded: chain C2 residue 67 SER Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C3 residue 67 SER Chi-restraints excluded: chain C4 residue 67 SER Chi-restraints excluded: chain C4 residue 68 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 67 SER Chi-restraints excluded: chain C7 residue 67 SER Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 67 SER Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 67 SER Chi-restraints excluded: chain C9 residue 68 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 67 SER Chi-restraints excluded: chain DB residue 68 PHE Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 67 SER Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 67 SER Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 18 LEU Chi-restraints excluded: chain DG residue 67 SER Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 67 SER Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 67 SER Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 67 SER Chi-restraints excluded: chain DJ residue 68 PHE Chi-restraints excluded: chain DL residue 67 SER Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 67 SER Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 67 SER Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 67 SER Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DQ residue 67 SER Chi-restraints excluded: chain DQ residue 68 PHE Chi-restraints excluded: chain DR residue 67 SER Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 67 SER Chi-restraints excluded: chain DT residue 67 SER Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 67 SER Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 67 SER Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 67 SER Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 67 SER Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 67 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 67 SER Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 67 SER Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 6.9990 chunk 507 optimal weight: 0.9980 chunk 1360 optimal weight: 10.0000 chunk 1113 optimal weight: 5.9990 chunk 450 optimal weight: 0.2980 chunk 1637 optimal weight: 7.9990 chunk 1769 optimal weight: 7.9990 chunk 1458 optimal weight: 0.5980 chunk 1623 optimal weight: 5.9990 chunk 558 optimal weight: 3.9990 chunk 1313 optimal weight: 6.9990 overall best weight: 2.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 60 ASN E 60 ASN F 60 ASN H 60 ASN I 60 ASN K 60 ASN N 60 ASN O 60 ASN P 60 ASN Q 60 ASN S 60 ASN T 60 ASN U 56 HIS V 60 ASN X 60 ASN Y 60 ASN 0 60 ASN 1 60 ASN 4 60 ASN 6 56 HIS 8 60 ASN 9 60 ASN b 60 ASN c 60 ASN h 60 ASN j 60 ASN m 60 ASN n 60 ASN r 60 ASN u 60 ASN v 60 ASN w 60 ASN x 60 ASN y 60 ASN AA 60 ASN AD 60 ASN AF 60 ASN AH 60 ASN AK 56 HIS AN 56 HIS AR 60 ASN AT 60 ASN AV 60 ASN AW 60 ASN AZ 60 ASN A1 56 HIS A2 60 ASN A3 60 ASN A4 60 ASN A5 60 ASN A6 60 ASN A7 60 ASN A8 56 HIS A9 60 ASN BC 60 ASN BE 60 ASN BH 60 ASN BJ 60 ASN BK 60 ASN BL 60 ASN BM 60 ASN BN 60 ASN BP 60 ASN BQ 60 ASN BS 60 ASN BU 56 HIS BV 60 ASN BX 60 ASN BY 60 ASN BZ 60 ASN B0 60 ASN B4 56 HIS B5 60 ASN B6 60 ASN B7 60 ASN B9 60 ASN CA 60 ASN CB 60 ASN CD 60 ASN CE 60 ASN CG 60 ASN CJ 60 ASN CK 60 ASN CL 56 HIS CM 60 ASN CN 60 ASN CO 60 ASN CP 60 ASN CQ 60 ASN CS 60 ASN CT 60 ASN CU 60 ASN CW 60 ASN CZ 60 ASN C0 60 ASN C3 60 ASN C6 60 ASN C7 60 ASN C8 60 ASN C9 60 ASN DA 60 ASN DB 60 ASN DC 60 ASN DD 60 ASN DE 60 ASN DF 56 HIS DG 60 ASN DI 60 ASN DJ 60 ASN DK 56 HIS DL 60 ASN DM 60 ASN DN 60 ASN DO 60 ASN DP 60 ASN DQ 60 ASN DR 60 ASN DT 60 ASN DU 60 ASN DV 60 ASN DW 60 ASN DX 60 ASN DZ 60 ASN D1 60 ASN D2 60 ASN Total number of N/Q/H flips: 125 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8670 moved from start: 0.2340 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= 0.232 Angle : 0.688 13.438 191800 Z= 0.343 Chirality : 0.044 0.209 25200 Planarity : 0.007 0.066 23000 Dihedral : 4.512 48.593 19142 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 4.39 % Allowed : 17.45 % Favored : 78.16 % 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: 3.07 (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 0.001 HISAQ 56 PHE 0.019 0.001 PHEBA 34 TYR 0.011 0.001 TYRAJ 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 2839 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 659 poor density : 2180 time to evaluate : 11.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 95 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8287 (tmtt) REVERT: C 68 PHE cc_start: 0.9501 (OUTLIER) cc_final: 0.9260 (t80) REVERT: C 93 MET cc_start: 0.9270 (tpp) cc_final: 0.9002 (tpp) REVERT: C 95 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8697 (tmtt) REVERT: D 68 PHE cc_start: 0.9462 (OUTLIER) cc_final: 0.9161 (t80) REVERT: D 95 LYS cc_start: 0.9046 (mmtt) cc_final: 0.8445 (tmtt) REVERT: E 68 PHE cc_start: 0.9503 (OUTLIER) cc_final: 0.8986 (t80) REVERT: E 95 LYS cc_start: 0.9068 (mmtt) cc_final: 0.8476 (tmtt) REVERT: F 8 PHE cc_start: 0.8150 (t80) cc_final: 0.7824 (t80) REVERT: F 95 LYS cc_start: 0.8848 (mmtt) cc_final: 0.8326 (tmtt) REVERT: G 68 PHE cc_start: 0.9481 (OUTLIER) cc_final: 0.9214 (t80) REVERT: G 95 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8377 (tmtt) REVERT: H 68 PHE cc_start: 0.9461 (OUTLIER) cc_final: 0.9215 (t80) REVERT: H 95 LYS cc_start: 0.8934 (mmtt) cc_final: 0.8241 (tmtt) REVERT: J 68 PHE cc_start: 0.9463 (OUTLIER) cc_final: 0.9052 (t80) REVERT: J 93 MET cc_start: 0.9277 (mmm) cc_final: 0.8913 (mpp) REVERT: L 68 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.9110 (t80) REVERT: M 68 PHE cc_start: 0.9525 (OUTLIER) cc_final: 0.9217 (t80) REVERT: M 93 MET cc_start: 0.8894 (tpp) cc_final: 0.8690 (tpp) REVERT: N 68 PHE cc_start: 0.9495 (OUTLIER) cc_final: 0.9239 (t80) REVERT: P 8 PHE cc_start: 0.7973 (t80) cc_final: 0.7625 (t80) REVERT: P 93 MET cc_start: 0.9051 (tpp) cc_final: 0.8759 (tpp) REVERT: Q 62 MET cc_start: 0.9402 (mmm) cc_final: 0.9053 (mmm) REVERT: Q 68 PHE cc_start: 0.9459 (OUTLIER) cc_final: 0.9230 (t80) REVERT: Q 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8804 (tpp) REVERT: Q 95 LYS cc_start: 0.8852 (mmmt) cc_final: 0.8630 (mmmt) REVERT: R 68 PHE cc_start: 0.9487 (OUTLIER) cc_final: 0.9220 (t80) REVERT: R 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8678 (mpp) REVERT: S 68 PHE cc_start: 0.9434 (OUTLIER) cc_final: 0.9163 (t80) REVERT: S 93 MET cc_start: 0.9013 (tpp) cc_final: 0.8663 (tpp) REVERT: T 68 PHE cc_start: 0.9459 (OUTLIER) cc_final: 0.9164 (t80) REVERT: T 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8636 (tpp) REVERT: T 95 LYS cc_start: 0.8875 (mmmt) cc_final: 0.8623 (mmmt) REVERT: U 68 PHE cc_start: 0.9481 (OUTLIER) cc_final: 0.9110 (t80) REVERT: U 69 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.8242 (t80) REVERT: U 73 TYR cc_start: 0.9209 (m-10) cc_final: 0.7891 (m-80) REVERT: U 93 MET cc_start: 0.9024 (tpp) cc_final: 0.8633 (tpp) REVERT: V 68 PHE cc_start: 0.9477 (OUTLIER) cc_final: 0.9217 (t80) REVERT: V 93 MET cc_start: 0.9011 (tpp) cc_final: 0.8694 (tpp) REVERT: W 68 PHE cc_start: 0.9448 (OUTLIER) cc_final: 0.9020 (t80) REVERT: W 93 MET cc_start: 0.8974 (tpp) cc_final: 0.8581 (tpp) REVERT: X 93 MET cc_start: 0.9060 (tpp) cc_final: 0.8731 (tpp) REVERT: X 94 GLU cc_start: 0.8320 (pm20) cc_final: 0.7868 (pm20) REVERT: Y 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9177 (t80) REVERT: Y 93 MET cc_start: 0.9073 (tpp) cc_final: 0.8840 (tpp) REVERT: Z 8 PHE cc_start: 0.7866 (t80) cc_final: 0.7465 (t80) REVERT: Z 93 MET cc_start: 0.9125 (mmm) cc_final: 0.8895 (tpp) REVERT: 0 93 MET cc_start: 0.9054 (tpp) cc_final: 0.8619 (tpp) REVERT: 1 8 PHE cc_start: 0.7977 (t80) cc_final: 0.7629 (t80) REVERT: 1 69 PHE cc_start: 0.9415 (OUTLIER) cc_final: 0.8892 (t80) REVERT: 1 95 LYS cc_start: 0.8981 (mmmt) cc_final: 0.8754 (mmmt) REVERT: 2 68 PHE cc_start: 0.9477 (OUTLIER) cc_final: 0.9203 (t80) REVERT: 3 68 PHE cc_start: 0.9436 (OUTLIER) cc_final: 0.9103 (t80) REVERT: 3 69 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.8521 (t80) REVERT: 3 93 MET cc_start: 0.9313 (mmm) cc_final: 0.8908 (mpp) REVERT: 4 8 PHE cc_start: 0.8093 (t80) cc_final: 0.7869 (t80) REVERT: 5 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9227 (t80) REVERT: 6 5 THR cc_start: 0.7474 (OUTLIER) cc_final: 0.7268 (t) REVERT: 6 68 PHE cc_start: 0.9456 (m-80) cc_final: 0.9052 (t80) REVERT: 6 93 MET cc_start: 0.9061 (tpp) cc_final: 0.8739 (tpp) REVERT: 8 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9164 (t80) REVERT: 9 68 PHE cc_start: 0.9486 (OUTLIER) cc_final: 0.9082 (t80) REVERT: a 68 PHE cc_start: 0.9452 (OUTLIER) cc_final: 0.9224 (t80) REVERT: a 93 MET cc_start: 0.9073 (tpp) cc_final: 0.8818 (mpp) REVERT: a 94 GLU cc_start: 0.7646 (pm20) cc_final: 0.5729 (pm20) REVERT: a 95 LYS cc_start: 0.9032 (mmtt) cc_final: 0.8778 (mmtt) REVERT: b 8 PHE cc_start: 0.7942 (t80) cc_final: 0.7676 (t80) REVERT: c 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9189 (t80) REVERT: c 93 MET cc_start: 0.9146 (tpp) cc_final: 0.8641 (tpp) REVERT: d 26 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9133 (mp) REVERT: d 69 PHE cc_start: 0.9333 (OUTLIER) cc_final: 0.8596 (t80) REVERT: d 93 MET cc_start: 0.9168 (tpp) cc_final: 0.8880 (tpp) REVERT: e 8 PHE cc_start: 0.8246 (t80) cc_final: 0.7908 (t80) REVERT: e 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9144 (t80) REVERT: e 69 PHE cc_start: 0.9450 (OUTLIER) cc_final: 0.8511 (t80) REVERT: f 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9047 (t80) REVERT: f 95 LYS cc_start: 0.8789 (mmmt) cc_final: 0.8216 (mmmt) REVERT: g 68 PHE cc_start: 0.9389 (m-80) cc_final: 0.9016 (t80) REVERT: h 93 MET cc_start: 0.9167 (tpp) cc_final: 0.8834 (tpp) REVERT: i 62 MET cc_start: 0.9429 (mmm) cc_final: 0.9041 (mmm) REVERT: i 68 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.9097 (t80) REVERT: i 94 GLU cc_start: 0.8441 (pm20) cc_final: 0.8108 (pm20) REVERT: i 95 LYS cc_start: 0.8831 (mmtt) cc_final: 0.8567 (mmmt) REVERT: j 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8756 (tpp) REVERT: k 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9106 (t80) REVERT: m 68 PHE cc_start: 0.9351 (OUTLIER) cc_final: 0.9143 (t80) REVERT: m 93 MET cc_start: 0.9105 (tpp) cc_final: 0.8725 (tpp) REVERT: n 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.9065 (t80) REVERT: n 93 MET cc_start: 0.9178 (mmm) cc_final: 0.8920 (tpp) REVERT: o 93 MET cc_start: 0.9166 (tpp) cc_final: 0.8705 (tpp) REVERT: p 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9046 (t80) REVERT: p 93 MET cc_start: 0.9174 (tpp) cc_final: 0.8695 (tpp) REVERT: q 8 PHE cc_start: 0.7671 (t80) cc_final: 0.7348 (t80) REVERT: q 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.8909 (t80) REVERT: q 93 MET cc_start: 0.9011 (tpp) cc_final: 0.8741 (tpp) REVERT: s 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9069 (t80) REVERT: s 69 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.8529 (t80) REVERT: u 93 MET cc_start: 0.8961 (tpp) cc_final: 0.8748 (tpp) REVERT: u 95 LYS cc_start: 0.8874 (mmmt) cc_final: 0.8671 (mmmt) REVERT: v 8 PHE cc_start: 0.7670 (t80) cc_final: 0.7434 (t80) REVERT: v 68 PHE cc_start: 0.9364 (m-80) cc_final: 0.9009 (t80) REVERT: w 62 MET cc_start: 0.9291 (mmm) cc_final: 0.8977 (mmp) REVERT: w 68 PHE cc_start: 0.9414 (OUTLIER) cc_final: 0.9176 (t80) REVERT: w 93 MET cc_start: 0.8940 (tpp) cc_final: 0.8560 (mpp) REVERT: x 68 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.9024 (t80) REVERT: x 69 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.8797 (t80) REVERT: y 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9123 (t80) REVERT: AA 68 PHE cc_start: 0.9375 (m-80) cc_final: 0.8976 (t80) REVERT: AC 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.8976 (t80) REVERT: AD 68 PHE cc_start: 0.9435 (OUTLIER) cc_final: 0.9145 (t80) REVERT: AE 5 THR cc_start: 0.8021 (t) cc_final: 0.7097 (t) REVERT: AE 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9029 (t80) REVERT: AE 95 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8428 (mmmt) REVERT: AF 8 PHE cc_start: 0.7904 (t80) cc_final: 0.7642 (t80) REVERT: AF 68 PHE cc_start: 0.9402 (m-80) cc_final: 0.9052 (t80) REVERT: AG 68 PHE cc_start: 0.9298 (OUTLIER) cc_final: 0.9077 (t80) REVERT: AG 93 MET cc_start: 0.8961 (tpp) cc_final: 0.8528 (tpp) REVERT: AH 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.8882 (t80) REVERT: AI 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9058 (t80) REVERT: AJ 26 LEU cc_start: 0.9403 (mt) cc_final: 0.9201 (mp) REVERT: AJ 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9051 (t80) REVERT: AK 68 PHE cc_start: 0.9360 (m-80) cc_final: 0.9099 (t80) REVERT: AL 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9080 (t80) REVERT: AL 93 MET cc_start: 0.9037 (tpp) cc_final: 0.8590 (tpp) REVERT: AL 95 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8724 (mmmt) REVERT: AM 8 PHE cc_start: 0.7861 (t80) cc_final: 0.7584 (t80) REVERT: AM 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9163 (t80) REVERT: AN 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9107 (t80) REVERT: AO 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8993 (tpp) REVERT: AP 8 PHE cc_start: 0.7812 (t80) cc_final: 0.7449 (t80) REVERT: AP 68 PHE cc_start: 0.9371 (m-80) cc_final: 0.9148 (t80) REVERT: AP 69 PHE cc_start: 0.9409 (OUTLIER) cc_final: 0.8670 (t80) REVERT: AQ 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9160 (t80) REVERT: AR 8 PHE cc_start: 0.7679 (t80) cc_final: 0.7336 (t80) REVERT: AR 68 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.8899 (t80) REVERT: AR 69 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.8763 (t80) REVERT: AR 93 MET cc_start: 0.8955 (mmm) cc_final: 0.8749 (tpp) REVERT: AT 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.9044 (t80) REVERT: AV 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9130 (t80) REVERT: AV 93 MET cc_start: 0.8965 (tpp) cc_final: 0.8703 (tpp) REVERT: AW 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.9062 (t80) REVERT: AW 93 MET cc_start: 0.9105 (tpp) cc_final: 0.8572 (tpp) REVERT: AY 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9030 (t80) REVERT: AY 93 MET cc_start: 0.9066 (tpp) cc_final: 0.8378 (mpp) REVERT: AZ 68 PHE cc_start: 0.9409 (m-80) cc_final: 0.9009 (t80) REVERT: A0 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9132 (t80) REVERT: A0 69 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.8556 (t80) REVERT: A0 93 MET cc_start: 0.9006 (tpp) cc_final: 0.8607 (tpp) REVERT: A0 94 GLU cc_start: 0.8166 (pm20) cc_final: 0.7656 (pm20) REVERT: A0 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8350 (mmmt) REVERT: A1 68 PHE cc_start: 0.9365 (m-80) cc_final: 0.9147 (t80) REVERT: A1 93 MET cc_start: 0.8686 (tpp) cc_final: 0.8402 (tpp) REVERT: A2 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8669 (tpp) REVERT: A3 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9004 (t80) REVERT: A4 69 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.8532 (t80) REVERT: A5 62 MET cc_start: 0.9327 (mmm) cc_final: 0.9007 (mmm) REVERT: A5 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9112 (t80) REVERT: A5 93 MET cc_start: 0.9122 (tpp) cc_final: 0.8829 (tpp) REVERT: A5 95 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8839 (mmtt) REVERT: A6 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.8956 (t80) REVERT: A7 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9103 (t80) REVERT: A8 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9079 (t80) REVERT: A8 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8691 (tpp) REVERT: A9 93 MET cc_start: 0.8685 (tpp) cc_final: 0.8382 (tpp) REVERT: BB 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9160 (t80) REVERT: BB 69 PHE cc_start: 0.9411 (OUTLIER) cc_final: 0.8649 (t80) REVERT: BC 69 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.8791 (t80) REVERT: A 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.8994 (t80) REVERT: BD 69 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.8768 (t80) REVERT: BD 93 MET cc_start: 0.9003 (tpp) cc_final: 0.8602 (tpp) REVERT: BF 62 MET cc_start: 0.9503 (mmm) cc_final: 0.9300 (mmm) REVERT: BF 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9084 (t80) REVERT: BF 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8561 (mpp) REVERT: BG 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9120 (t80) REVERT: BH 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.9013 (t80) REVERT: BH 93 MET cc_start: 0.8689 (tpp) cc_final: 0.8214 (mpp) REVERT: BI 68 PHE cc_start: 0.9345 (m-80) cc_final: 0.9069 (t80) REVERT: BJ 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.9057 (t80) REVERT: BK 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9130 (t80) REVERT: BK 69 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.8762 (t80) REVERT: BK 93 MET cc_start: 0.8697 (tpp) cc_final: 0.8302 (tpp) REVERT: BL 93 MET cc_start: 0.9145 (mmm) cc_final: 0.8813 (tpp) REVERT: BM 68 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9085 (t80) REVERT: BM 95 LYS cc_start: 0.8789 (mmmt) cc_final: 0.8351 (mmmt) REVERT: BO 68 PHE cc_start: 0.9386 (OUTLIER) cc_final: 0.9073 (t80) REVERT: BO 73 TYR cc_start: 0.9302 (m-10) cc_final: 0.9087 (m-80) REVERT: BP 8 PHE cc_start: 0.7811 (t80) cc_final: 0.7534 (t80) REVERT: BP 69 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.8497 (t80) REVERT: BP 93 MET cc_start: 0.9150 (mmm) cc_final: 0.8926 (tpp) REVERT: BQ 62 MET cc_start: 0.9403 (mmm) cc_final: 0.9189 (mmp) REVERT: BQ 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9103 (t80) REVERT: BQ 93 MET cc_start: 0.8969 (tpp) cc_final: 0.8682 (tpp) REVERT: BQ 95 LYS cc_start: 0.8836 (mmmt) cc_final: 0.8618 (mmmt) REVERT: BR 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9046 (t80) REVERT: BT 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9168 (t80) REVERT: BT 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8579 (tpp) REVERT: BT 94 GLU cc_start: 0.8236 (pm20) cc_final: 0.7028 (pm20) REVERT: BU 8 PHE cc_start: 0.7778 (t80) cc_final: 0.7438 (t80) REVERT: BU 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9174 (t80) REVERT: BU 93 MET cc_start: 0.9077 (tpp) cc_final: 0.8741 (tpp) REVERT: BV 93 MET cc_start: 0.9092 (tpp) cc_final: 0.8778 (tpp) REVERT: BX 68 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9088 (t80) REVERT: BX 69 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.8523 (t80) REVERT: BY 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9132 (t80) REVERT: BY 69 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.8589 (t80) REVERT: BY 93 MET cc_start: 0.9091 (tpp) cc_final: 0.8715 (tpp) REVERT: BZ 8 PHE cc_start: 0.7741 (t80) cc_final: 0.7469 (t80) REVERT: BZ 68 PHE cc_start: 0.9368 (m-80) cc_final: 0.9165 (t80) REVERT: BZ 95 LYS cc_start: 0.8934 (mmmt) cc_final: 0.8714 (mmmt) REVERT: B1 68 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.8972 (t80) REVERT: B1 69 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.8686 (t80) REVERT: B2 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9134 (t80) REVERT: B3 93 MET cc_start: 0.8960 (tpp) cc_final: 0.8547 (tpp) REVERT: B4 69 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.8631 (t80) REVERT: B6 68 PHE cc_start: 0.9306 (OUTLIER) cc_final: 0.9013 (t80) REVERT: B6 93 MET cc_start: 0.9004 (tpp) cc_final: 0.8392 (mpp) REVERT: B7 93 MET cc_start: 0.8924 (tpp) cc_final: 0.8654 (tpp) REVERT: B8 68 PHE cc_start: 0.9316 (OUTLIER) cc_final: 0.9077 (t80) REVERT: B9 68 PHE cc_start: 0.9351 (m-80) cc_final: 0.8954 (t80) REVERT: B9 69 PHE cc_start: 0.9414 (OUTLIER) cc_final: 0.8740 (t80) REVERT: CA 62 MET cc_start: 0.9404 (mmm) cc_final: 0.9191 (mmp) REVERT: CA 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9165 (t80) REVERT: CB 44 ASN cc_start: 0.9101 (m110) cc_final: 0.8847 (p0) REVERT: CB 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9141 (t80) REVERT: CB 73 TYR cc_start: 0.9372 (m-80) cc_final: 0.9099 (m-80) REVERT: CB 93 MET cc_start: 0.9031 (tpp) cc_final: 0.8411 (tpp) REVERT: CC 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9083 (t80) REVERT: CD 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9054 (t80) REVERT: CD 69 PHE cc_start: 0.9420 (OUTLIER) cc_final: 0.8700 (t80) REVERT: CE 68 PHE cc_start: 0.9330 (m-80) cc_final: 0.9018 (t80) REVERT: CG 68 PHE cc_start: 0.9319 (OUTLIER) cc_final: 0.9009 (t80) REVERT: CG 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8669 (mmmt) REVERT: CH 93 MET cc_start: 0.9061 (tpp) cc_final: 0.8850 (tpp) REVERT: CI 68 PHE cc_start: 0.9410 (OUTLIER) cc_final: 0.9155 (t80) REVERT: CI 93 MET cc_start: 0.9048 (tpp) cc_final: 0.8516 (tpp) REVERT: CJ 93 MET cc_start: 0.8800 (tpp) cc_final: 0.8536 (mpp) REVERT: CK 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9133 (t80) REVERT: CL 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9097 (t80) REVERT: CM 69 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.8711 (t80) REVERT: CM 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8717 (tpp) REVERT: CN 62 MET cc_start: 0.9333 (mmp) cc_final: 0.9047 (mmp) REVERT: CP 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9150 (t80) REVERT: CP 93 MET cc_start: 0.8821 (tpp) cc_final: 0.8345 (tpp) REVERT: CQ 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9031 (t80) REVERT: CR 8 PHE cc_start: 0.7866 (t80) cc_final: 0.7593 (t80) REVERT: CR 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9102 (t80) REVERT: CR 95 LYS cc_start: 0.8862 (mmmt) cc_final: 0.8657 (mmmt) REVERT: CS 68 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9026 (t80) REVERT: CU 69 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.8351 (t80) REVERT: CU 73 TYR cc_start: 0.9282 (m-10) cc_final: 0.8535 (m-80) REVERT: CU 93 MET cc_start: 0.8903 (tpp) cc_final: 0.8505 (tpp) REVERT: CV 68 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.9083 (t80) REVERT: CV 73 TYR cc_start: 0.9325 (m-10) cc_final: 0.9066 (m-80) REVERT: CV 93 MET cc_start: 0.9204 (mmm) cc_final: 0.8965 (tpp) REVERT: CW 93 MET cc_start: 0.8994 (tpp) cc_final: 0.8758 (tpp) REVERT: CX 93 MET cc_start: 0.8864 (tpp) cc_final: 0.8446 (tpp) REVERT: CX 95 LYS cc_start: 0.8762 (mmmt) cc_final: 0.8553 (mmmt) REVERT: CY 68 PHE cc_start: 0.9349 (m-80) cc_final: 0.9049 (t80) REVERT: CZ 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9114 (t80) REVERT: C0 68 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.9065 (t80) REVERT: C0 93 MET cc_start: 0.9059 (tpp) cc_final: 0.8762 (tpp) REVERT: C1 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8885 (tpp) REVERT: C2 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9143 (t80) REVERT: C3 93 MET cc_start: 0.9159 (mmm) cc_final: 0.8924 (tpp) REVERT: C4 69 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.8510 (t80) REVERT: C4 92 ILE cc_start: 0.9244 (mt) cc_final: 0.9035 (pt) REVERT: C4 93 MET cc_start: 0.9107 (tpp) cc_final: 0.8730 (tpp) REVERT: C5 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.8977 (t80) REVERT: C5 93 MET cc_start: 0.8784 (tpp) cc_final: 0.8513 (mpp) REVERT: C7 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9019 (t80) REVERT: C7 93 MET cc_start: 0.8595 (tpp) cc_final: 0.8393 (mpp) REVERT: C8 69 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.8651 (t80) REVERT: C8 93 MET cc_start: 0.9146 (mmm) cc_final: 0.8837 (tpp) REVERT: C9 62 MET cc_start: 0.9296 (mmm) cc_final: 0.8991 (mmp) REVERT: DA 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9072 (t80) REVERT: DC 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9128 (t80) REVERT: DE 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9074 (t80) REVERT: DE 69 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.8672 (t80) REVERT: DF 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9085 (t80) REVERT: DF 93 MET cc_start: 0.8842 (tpp) cc_final: 0.8488 (tpp) REVERT: DG 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9095 (t80) REVERT: DG 69 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.8715 (t80) REVERT: DG 93 MET cc_start: 0.9039 (tpp) cc_final: 0.8789 (tpp) REVERT: DH 93 MET cc_start: 0.9233 (tpp) cc_final: 0.8964 (tpp) REVERT: DJ 93 MET cc_start: 0.9133 (tpp) cc_final: 0.8809 (tpp) REVERT: DK 68 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9120 (t80) REVERT: DL 93 MET cc_start: 0.9018 (tpp) cc_final: 0.8799 (tpp) REVERT: DM 68 PHE cc_start: 0.9351 (OUTLIER) cc_final: 0.9084 (t80) REVERT: DM 93 MET cc_start: 0.9136 (tpp) cc_final: 0.8563 (tpp) REVERT: DN 62 MET cc_start: 0.9334 (mmp) cc_final: 0.9125 (mmm) REVERT: DN 68 PHE cc_start: 0.9338 (m-80) cc_final: 0.9137 (t80) REVERT: DN 69 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.8686 (t80) REVERT: DO 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9137 (t80) REVERT: DP 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9123 (t80) REVERT: DP 93 MET cc_start: 0.9010 (tpp) cc_final: 0.8597 (tpp) REVERT: DR 68 PHE cc_start: 0.9306 (OUTLIER) cc_final: 0.9086 (t80) REVERT: DS 8 PHE cc_start: 0.7860 (t80) cc_final: 0.7609 (t80) REVERT: DT 68 PHE cc_start: 0.9386 (OUTLIER) cc_final: 0.9136 (t80) REVERT: DU 8 PHE cc_start: 0.7771 (t80) cc_final: 0.7481 (t80) REVERT: DU 68 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.9158 (t80) REVERT: DU 69 PHE cc_start: 0.9320 (OUTLIER) cc_final: 0.8691 (t80) REVERT: DV 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9155 (t80) REVERT: DW 68 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.9021 (t80) REVERT: DY 62 MET cc_start: 0.8860 (mmm) cc_final: 0.8594 (mmp) REVERT: DY 69 PHE cc_start: 0.9265 (OUTLIER) cc_final: 0.8799 (t80) REVERT: DZ 69 PHE cc_start: 0.9304 (OUTLIER) cc_final: 0.8719 (t80) REVERT: DZ 93 MET cc_start: 0.8953 (tpp) cc_final: 0.8518 (tpp) REVERT: D1 95 LYS cc_start: 0.8725 (mmmt) cc_final: 0.8455 (mmmt) REVERT: D2 69 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8617 (t80) REVERT: D3 94 GLU cc_start: 0.8262 (pm20) cc_final: 0.8040 (pm20) REVERT: D3 95 LYS cc_start: 0.8967 (mmmt) cc_final: 0.8590 (mmmt) outliers start: 659 outliers final: 190 residues processed: 2614 average time/residue: 1.2101 time to fit residues: 5652.9538 Evaluate side-chains 2311 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1977 time to evaluate : 11.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 68 PHE Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain W residue 68 PHE Chi-restraints excluded: chain X residue 68 PHE Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain e residue 83 LEU Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 68 PHE Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 68 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 68 PHE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 68 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AE residue 89 ILE Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 68 PHE Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 68 PHE Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 68 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BJ residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 68 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 67 SER Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 67 SER Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 18 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BX residue 68 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B8 residue 68 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 18 LEU Chi-restraints excluded: chain CA residue 68 PHE Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 68 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 68 PHE Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CS residue 89 ILE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 67 SER Chi-restraints excluded: chain DP residue 68 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 67 SER Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 67 SER Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 67 SER Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.7980 chunk 1231 optimal weight: 0.9990 chunk 849 optimal weight: 5.9990 chunk 181 optimal weight: 7.9990 chunk 781 optimal weight: 6.9990 chunk 1099 optimal weight: 9.9990 chunk 1643 optimal weight: 6.9990 chunk 1739 optimal weight: 9.9990 chunk 858 optimal weight: 6.9990 chunk 1557 optimal weight: 10.0000 chunk 468 optimal weight: 20.0000 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS C 60 ASN E 56 HIS I 56 HIS K 56 HIS L 60 ASN N 56 HIS N 60 ASN O 56 HIS Q 56 HIS U 60 ASN V 56 HIS V 60 ASN Y 56 HIS 0 56 HIS 6 60 ASN 8 56 HIS c 56 HIS c 60 ASN e 60 ASN f 60 ASN h 56 HIS r 56 HIS u 56 HIS w 56 HIS w 60 ASN AG 60 ASN AH 56 HIS AI 60 ASN AJ 60 ASN AK 60 ASN AL 60 ASN AN 60 ASN AO 60 ASN AY 60 ASN A1 60 ASN A2 56 HIS A3 56 HIS A5 56 HIS A6 56 HIS A7 56 HIS A7 60 ASN A8 60 ASN BA 60 ASN A 60 ASN BR 60 ASN BU 60 ASN B2 60 ASN B4 60 ASN B8 60 ASN CD 56 HIS CD 60 ASN CH 60 ASN CI 60 ASN CL 60 ASN CN 56 HIS CN 60 ASN CQ 56 HIS CU 56 HIS CX 60 ASN C5 60 ASN C7 56 HIS C9 56 HIS DA 56 HIS DE 56 HIS DF 60 ASN DK 60 ASN DM 56 HIS DO 56 HIS DP 56 HIS DP 60 ASN DR 56 HIS DW 56 HIS Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8698 moved from start: 0.2504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 140200 Z= 0.281 Angle : 0.711 14.438 191800 Z= 0.357 Chirality : 0.045 0.157 25200 Planarity : 0.007 0.067 23000 Dihedral : 4.200 16.565 19005 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.23 % Favored : 94.77 % Rotamer: Outliers : 3.02 % Allowed : 20.83 % Favored : 76.15 % 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: 3.25 (0.06), residues: 18400 helix: 3.17 (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 0.001 HIS w 56 PHE 0.018 0.001 PHE L 66 TYR 0.015 0.001 TYR V 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 2461 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 2008 time to evaluate : 11.444 Fit side-chains REVERT: B 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8838 (tpp) REVERT: B 95 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8380 (tmtt) REVERT: C 68 PHE cc_start: 0.9510 (m-80) cc_final: 0.9278 (t80) REVERT: C 93 MET cc_start: 0.9235 (tpp) cc_final: 0.8936 (tpp) REVERT: C 95 LYS cc_start: 0.9046 (mmtt) cc_final: 0.8728 (tmtt) REVERT: D 62 MET cc_start: 0.9286 (mmm) cc_final: 0.9075 (mmp) REVERT: D 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9175 (t80) REVERT: D 95 LYS cc_start: 0.9107 (mmtt) cc_final: 0.8533 (tmtt) REVERT: E 68 PHE cc_start: 0.9496 (OUTLIER) cc_final: 0.9075 (t80) REVERT: E 95 LYS cc_start: 0.9125 (mmtt) cc_final: 0.8344 (tmtt) REVERT: F 8 PHE cc_start: 0.8082 (t80) cc_final: 0.7770 (t80) REVERT: F 69 PHE cc_start: 0.9433 (OUTLIER) cc_final: 0.8744 (t80) REVERT: F 95 LYS cc_start: 0.8895 (mmtt) cc_final: 0.8341 (tmtt) REVERT: G 68 PHE cc_start: 0.9494 (OUTLIER) cc_final: 0.9209 (t80) REVERT: G 95 LYS cc_start: 0.9013 (mmtt) cc_final: 0.8389 (tmtt) REVERT: H 68 PHE cc_start: 0.9455 (m-80) cc_final: 0.9247 (t80) REVERT: H 95 LYS cc_start: 0.8945 (mmtt) cc_final: 0.8267 (tmtt) REVERT: J 68 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.9037 (t80) REVERT: J 93 MET cc_start: 0.9281 (mmm) cc_final: 0.8985 (tpp) REVERT: L 68 PHE cc_start: 0.9427 (OUTLIER) cc_final: 0.9173 (t80) REVERT: M 68 PHE cc_start: 0.9536 (m-80) cc_final: 0.9256 (t80) REVERT: N 68 PHE cc_start: 0.9485 (OUTLIER) cc_final: 0.9220 (t80) REVERT: P 8 PHE cc_start: 0.8061 (t80) cc_final: 0.7706 (t80) REVERT: P 93 MET cc_start: 0.9133 (tpp) cc_final: 0.8815 (tpp) REVERT: Q 62 MET cc_start: 0.9384 (mmm) cc_final: 0.9174 (mmp) REVERT: Q 68 PHE cc_start: 0.9472 (OUTLIER) cc_final: 0.9193 (t80) REVERT: R 31 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8899 (mm) REVERT: R 68 PHE cc_start: 0.9490 (m-80) cc_final: 0.9216 (t80) REVERT: R 93 MET cc_start: 0.9094 (tpp) cc_final: 0.8644 (mpp) REVERT: S 68 PHE cc_start: 0.9470 (OUTLIER) cc_final: 0.9190 (t80) REVERT: T 68 PHE cc_start: 0.9464 (OUTLIER) cc_final: 0.9160 (t80) REVERT: T 93 MET cc_start: 0.9019 (tpp) cc_final: 0.8600 (tpp) REVERT: U 68 PHE cc_start: 0.9497 (m-80) cc_final: 0.9118 (t80) REVERT: U 73 TYR cc_start: 0.9303 (m-10) cc_final: 0.8997 (m-80) REVERT: U 93 MET cc_start: 0.9089 (tpp) cc_final: 0.8666 (tpp) REVERT: V 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9189 (t80) REVERT: V 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8665 (tpp) REVERT: W 68 PHE cc_start: 0.9458 (m-80) cc_final: 0.9070 (t80) REVERT: W 93 MET cc_start: 0.9125 (tpp) cc_final: 0.8700 (tpp) REVERT: Y 31 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8820 (mm) REVERT: Y 68 PHE cc_start: 0.9463 (OUTLIER) cc_final: 0.9197 (t80) REVERT: Y 93 MET cc_start: 0.9087 (tpp) cc_final: 0.8644 (tpp) REVERT: Z 8 PHE cc_start: 0.7928 (t80) cc_final: 0.7550 (t80) REVERT: Z 93 MET cc_start: 0.9148 (mmm) cc_final: 0.8853 (tpp) REVERT: 0 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8711 (tpp) REVERT: 1 8 PHE cc_start: 0.7985 (t80) cc_final: 0.7653 (t80) REVERT: 1 69 PHE cc_start: 0.9491 (OUTLIER) cc_final: 0.8923 (t80) REVERT: 1 93 MET cc_start: 0.9191 (mmm) cc_final: 0.8965 (tpp) REVERT: 2 68 PHE cc_start: 0.9470 (OUTLIER) cc_final: 0.9186 (t80) REVERT: 2 93 MET cc_start: 0.9185 (tpp) cc_final: 0.8898 (tpp) REVERT: 3 68 PHE cc_start: 0.9443 (OUTLIER) cc_final: 0.9114 (t80) REVERT: 3 93 MET cc_start: 0.9326 (mmm) cc_final: 0.8870 (mpp) REVERT: 4 26 LEU cc_start: 0.9422 (mt) cc_final: 0.9201 (mp) REVERT: 4 93 MET cc_start: 0.9055 (tpp) cc_final: 0.8762 (mpp) REVERT: 4 95 LYS cc_start: 0.8913 (mmmt) cc_final: 0.8693 (mmmt) REVERT: 5 68 PHE cc_start: 0.9486 (OUTLIER) cc_final: 0.9213 (t80) REVERT: 6 5 THR cc_start: 0.7528 (OUTLIER) cc_final: 0.7107 (t) REVERT: 6 68 PHE cc_start: 0.9455 (m-80) cc_final: 0.9039 (t80) REVERT: 6 93 MET cc_start: 0.9144 (tpp) cc_final: 0.8755 (tpp) REVERT: 7 62 MET cc_start: 0.9207 (mmp) cc_final: 0.8961 (mmp) REVERT: 8 68 PHE cc_start: 0.9479 (OUTLIER) cc_final: 0.9193 (t80) REVERT: 9 68 PHE cc_start: 0.9496 (OUTLIER) cc_final: 0.9119 (t80) REVERT: 9 93 MET cc_start: 0.9123 (tpp) cc_final: 0.8887 (tpp) REVERT: a 68 PHE cc_start: 0.9472 (OUTLIER) cc_final: 0.9216 (t80) REVERT: a 94 GLU cc_start: 0.7633 (pm20) cc_final: 0.5689 (pm20) REVERT: a 95 LYS cc_start: 0.9121 (mmtt) cc_final: 0.8874 (mmtt) REVERT: b 8 PHE cc_start: 0.7928 (t80) cc_final: 0.7643 (t80) REVERT: c 44 ASN cc_start: 0.9061 (m110) cc_final: 0.8771 (p0) REVERT: c 68 PHE cc_start: 0.9485 (OUTLIER) cc_final: 0.9171 (t80) REVERT: d 26 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9223 (mp) REVERT: d 93 MET cc_start: 0.9200 (tpp) cc_final: 0.8839 (tpp) REVERT: e 8 PHE cc_start: 0.8310 (t80) cc_final: 0.7977 (t80) REVERT: e 68 PHE cc_start: 0.9479 (OUTLIER) cc_final: 0.9135 (t80) REVERT: e 93 MET cc_start: 0.8985 (tpp) cc_final: 0.8770 (mpp) REVERT: e 95 LYS cc_start: 0.8933 (mmmt) cc_final: 0.8708 (mmmt) REVERT: f 62 MET cc_start: 0.9366 (mmp) cc_final: 0.9034 (mmp) REVERT: f 68 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.9069 (t80) REVERT: g 68 PHE cc_start: 0.9401 (m-80) cc_final: 0.9028 (t80) REVERT: g 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8885 (tpp) REVERT: h 93 MET cc_start: 0.9194 (tpp) cc_final: 0.8813 (tpp) REVERT: i 62 MET cc_start: 0.9415 (mmm) cc_final: 0.9095 (mmm) REVERT: i 95 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8586 (mmmt) REVERT: j 93 MET cc_start: 0.9104 (tpp) cc_final: 0.8738 (tpp) REVERT: k 68 PHE cc_start: 0.9385 (OUTLIER) cc_final: 0.9107 (t80) REVERT: k 93 MET cc_start: 0.8986 (tpp) cc_final: 0.8505 (mpp) REVERT: l 93 MET cc_start: 0.9470 (mmm) cc_final: 0.9139 (tpp) REVERT: m 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9139 (t80) REVERT: m 93 MET cc_start: 0.9131 (tpp) cc_final: 0.8747 (tpp) REVERT: n 68 PHE cc_start: 0.9329 (OUTLIER) cc_final: 0.9059 (t80) REVERT: o 95 LYS cc_start: 0.9025 (mmmt) cc_final: 0.8817 (mmmt) REVERT: p 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9100 (t80) REVERT: q 8 PHE cc_start: 0.7853 (t80) cc_final: 0.7525 (t80) REVERT: q 62 MET cc_start: 0.9407 (mmm) cc_final: 0.9010 (mmm) REVERT: q 68 PHE cc_start: 0.9384 (m-80) cc_final: 0.9006 (t80) REVERT: q 93 MET cc_start: 0.9116 (tpp) cc_final: 0.8780 (tpp) REVERT: s 68 PHE cc_start: 0.9352 (m-80) cc_final: 0.9077 (t80) REVERT: s 93 MET cc_start: 0.8931 (tpp) cc_final: 0.8696 (tpp) REVERT: t 93 MET cc_start: 0.9207 (mmm) cc_final: 0.8972 (tpp) REVERT: v 8 PHE cc_start: 0.7789 (t80) cc_final: 0.7539 (t80) REVERT: v 68 PHE cc_start: 0.9377 (m-80) cc_final: 0.8997 (t80) REVERT: v 95 LYS cc_start: 0.8801 (mmmt) cc_final: 0.8531 (mmmt) REVERT: w 62 MET cc_start: 0.9309 (mmm) cc_final: 0.9021 (mmp) REVERT: w 68 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9165 (t80) REVERT: w 93 MET cc_start: 0.9012 (tpp) cc_final: 0.8799 (tpp) REVERT: x 68 PHE cc_start: 0.9342 (m-80) cc_final: 0.9022 (t80) REVERT: x 93 MET cc_start: 0.8884 (tpp) cc_final: 0.8325 (mpp) REVERT: x 95 LYS cc_start: 0.8722 (mmmt) cc_final: 0.8520 (mmmt) REVERT: y 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9110 (t80) REVERT: y 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8746 (tpp) REVERT: AA 5 THR cc_start: 0.7539 (OUTLIER) cc_final: 0.7184 (t) REVERT: AA 68 PHE cc_start: 0.9411 (m-80) cc_final: 0.9051 (t80) REVERT: AA 95 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8599 (mmmt) REVERT: AC 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9005 (t80) REVERT: AD 68 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.9109 (t80) REVERT: AE 68 PHE cc_start: 0.9406 (OUTLIER) cc_final: 0.9037 (t80) REVERT: AE 93 MET cc_start: 0.8966 (tpp) cc_final: 0.8331 (mpp) REVERT: AF 8 PHE cc_start: 0.8021 (t80) cc_final: 0.7752 (t80) REVERT: AF 68 PHE cc_start: 0.9405 (m-80) cc_final: 0.9053 (t80) REVERT: AF 93 MET cc_start: 0.9271 (mmm) cc_final: 0.9067 (tpp) REVERT: AG 68 PHE cc_start: 0.9305 (OUTLIER) cc_final: 0.9050 (t80) REVERT: AG 93 MET cc_start: 0.9082 (tpp) cc_final: 0.8621 (tpp) REVERT: AH 68 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.8895 (t80) REVERT: AI 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9061 (t80) REVERT: AI 93 MET cc_start: 0.9118 (tpp) cc_final: 0.8876 (tpp) REVERT: AJ 62 MET cc_start: 0.9407 (mmm) cc_final: 0.8936 (mmm) REVERT: AJ 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.9038 (t80) REVERT: AJ 95 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8666 (mmmt) REVERT: AK 68 PHE cc_start: 0.9361 (m-80) cc_final: 0.9120 (t80) REVERT: AL 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9098 (t80) REVERT: AL 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8680 (tpp) REVERT: AM 8 PHE cc_start: 0.7956 (t80) cc_final: 0.7665 (t80) REVERT: AM 31 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8996 (mm) REVERT: AM 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9166 (t80) REVERT: AN 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9107 (t80) REVERT: AN 93 MET cc_start: 0.9208 (tpp) cc_final: 0.9002 (tpp) REVERT: AP 8 PHE cc_start: 0.7975 (t80) cc_final: 0.7619 (t80) REVERT: AP 69 PHE cc_start: 0.9513 (OUTLIER) cc_final: 0.8732 (t80) REVERT: AP 93 MET cc_start: 0.9151 (mmm) cc_final: 0.8900 (tpp) REVERT: AQ 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.9170 (t80) REVERT: AQ 93 MET cc_start: 0.9195 (tpp) cc_final: 0.8784 (tpp) REVERT: AR 31 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8933 (mm) REVERT: AR 68 PHE cc_start: 0.9328 (m-80) cc_final: 0.8882 (t80) REVERT: AR 69 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.8848 (t80) REVERT: AR 93 MET cc_start: 0.9048 (mmm) cc_final: 0.8734 (tpp) REVERT: AR 95 LYS cc_start: 0.8931 (mmmt) cc_final: 0.8705 (mmmt) REVERT: AT 31 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8899 (mm) REVERT: AT 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9067 (t80) REVERT: AV 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9116 (t80) REVERT: AV 93 MET cc_start: 0.9070 (tpp) cc_final: 0.8744 (tpp) REVERT: AW 68 PHE cc_start: 0.9328 (m-80) cc_final: 0.9085 (t80) REVERT: AX 44 ASN cc_start: 0.9073 (m110) cc_final: 0.8837 (p0) REVERT: AX 62 MET cc_start: 0.9277 (mmp) cc_final: 0.9056 (mmp) REVERT: AY 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9001 (t80) REVERT: AY 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8404 (mpp) REVERT: AZ 68 PHE cc_start: 0.9413 (m-80) cc_final: 0.9081 (t80) REVERT: A0 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9135 (t80) REVERT: A0 93 MET cc_start: 0.9111 (tpp) cc_final: 0.8879 (tpp) REVERT: A0 94 GLU cc_start: 0.8276 (pm20) cc_final: 0.7965 (pm20) REVERT: A0 95 LYS cc_start: 0.8863 (mmmt) cc_final: 0.8520 (mmmt) REVERT: A1 68 PHE cc_start: 0.9374 (m-80) cc_final: 0.9128 (t80) REVERT: A1 93 MET cc_start: 0.8700 (tpp) cc_final: 0.8436 (tpp) REVERT: A2 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8795 (tpp) REVERT: A3 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9021 (t80) REVERT: A5 62 MET cc_start: 0.9426 (mmm) cc_final: 0.9183 (mmp) REVERT: A5 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9109 (t80) REVERT: A5 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8682 (tpp) REVERT: A5 94 GLU cc_start: 0.8426 (pm20) cc_final: 0.8091 (pm20) REVERT: A5 95 LYS cc_start: 0.8997 (mmtt) cc_final: 0.8746 (mmtt) REVERT: A6 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.8959 (t80) REVERT: A7 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9121 (t80) REVERT: A8 68 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.9089 (t80) REVERT: A8 93 MET cc_start: 0.9121 (tpp) cc_final: 0.8741 (tpp) REVERT: A9 93 MET cc_start: 0.8940 (tpp) cc_final: 0.8547 (tpp) REVERT: BA 62 MET cc_start: 0.9189 (mmp) cc_final: 0.8911 (mmp) REVERT: BB 68 PHE cc_start: 0.9387 (m-80) cc_final: 0.9155 (t80) REVERT: BB 69 PHE cc_start: 0.9427 (OUTLIER) cc_final: 0.8627 (t80) REVERT: A 31 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8886 (mm) REVERT: A 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.8998 (t80) REVERT: A 93 MET cc_start: 0.9234 (mmm) cc_final: 0.9029 (mpp) REVERT: BD 93 MET cc_start: 0.9014 (tpp) cc_final: 0.8598 (tpp) REVERT: BE 93 MET cc_start: 0.8967 (mmm) cc_final: 0.8762 (tpp) REVERT: BF 68 PHE cc_start: 0.9367 (m-80) cc_final: 0.9098 (t80) REVERT: BF 93 MET cc_start: 0.9012 (tpp) cc_final: 0.8504 (mpp) REVERT: BG 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9062 (t80) REVERT: BH 62 MET cc_start: 0.9448 (mmp) cc_final: 0.9244 (mmp) REVERT: BH 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9017 (t80) REVERT: BI 68 PHE cc_start: 0.9349 (m-80) cc_final: 0.9113 (t80) REVERT: BJ 68 PHE cc_start: 0.9334 (OUTLIER) cc_final: 0.9105 (t80) REVERT: BK 68 PHE cc_start: 0.9379 (m-80) cc_final: 0.9145 (t80) REVERT: BK 69 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.8809 (t80) REVERT: BK 93 MET cc_start: 0.8818 (tpp) cc_final: 0.8358 (tpp) REVERT: BM 68 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.9070 (t80) REVERT: BO 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9083 (t80) REVERT: BP 8 PHE cc_start: 0.7792 (t80) cc_final: 0.7538 (t80) REVERT: BP 69 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.8597 (t80) REVERT: BP 93 MET cc_start: 0.9105 (mmm) cc_final: 0.8831 (tpp) REVERT: BQ 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9125 (t80) REVERT: BQ 93 MET cc_start: 0.8880 (tpp) cc_final: 0.8531 (tpp) REVERT: BQ 95 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8592 (mmmt) REVERT: BR 68 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.9076 (t80) REVERT: BR 95 LYS cc_start: 0.8854 (mmtt) cc_final: 0.8561 (mmmt) REVERT: BS 26 LEU cc_start: 0.9467 (mt) cc_final: 0.9254 (mp) REVERT: BT 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9122 (t80) REVERT: BU 8 PHE cc_start: 0.7799 (t80) cc_final: 0.7474 (t80) REVERT: BU 68 PHE cc_start: 0.9385 (m-80) cc_final: 0.9166 (t80) REVERT: BU 93 MET cc_start: 0.9182 (tpp) cc_final: 0.8704 (tpp) REVERT: BV 93 MET cc_start: 0.9142 (tpp) cc_final: 0.8755 (tpp) REVERT: BV 95 LYS cc_start: 0.8799 (mmmt) cc_final: 0.8582 (mmmt) REVERT: BX 62 MET cc_start: 0.9387 (mmm) cc_final: 0.9002 (mmm) REVERT: BY 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9136 (t80) REVERT: BY 93 MET cc_start: 0.9300 (tpp) cc_final: 0.8889 (tpp) REVERT: BZ 8 PHE cc_start: 0.7808 (t80) cc_final: 0.7542 (t80) REVERT: BZ 68 PHE cc_start: 0.9392 (m-80) cc_final: 0.9190 (t80) REVERT: BZ 95 LYS cc_start: 0.8890 (mmmt) cc_final: 0.8553 (mmmt) REVERT: B1 31 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.9015 (mm) REVERT: B1 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9010 (t80) REVERT: B1 69 PHE cc_start: 0.9505 (OUTLIER) cc_final: 0.8736 (t80) REVERT: B2 68 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.9140 (t80) REVERT: B4 69 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.8701 (t80) REVERT: B4 93 MET cc_start: 0.9051 (tpp) cc_final: 0.8811 (tpp) REVERT: B5 93 MET cc_start: 0.8970 (tpp) cc_final: 0.8724 (tpp) REVERT: B6 31 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8953 (mm) REVERT: B6 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9013 (t80) REVERT: B6 93 MET cc_start: 0.9051 (tpp) cc_final: 0.8271 (mpp) REVERT: B7 93 MET cc_start: 0.8968 (tpp) cc_final: 0.8743 (tpp) REVERT: B8 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9110 (t80) REVERT: B9 68 PHE cc_start: 0.9373 (m-80) cc_final: 0.8947 (t80) REVERT: B9 69 PHE cc_start: 0.9503 (OUTLIER) cc_final: 0.8792 (t80) REVERT: B9 93 MET cc_start: 0.9295 (mmm) cc_final: 0.9060 (tpp) REVERT: CA 62 MET cc_start: 0.9404 (mmm) cc_final: 0.9187 (mmp) REVERT: CA 68 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.9180 (t80) REVERT: CB 31 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8951 (mm) REVERT: CB 44 ASN cc_start: 0.9122 (m110) cc_final: 0.8873 (p0) REVERT: CB 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9113 (t80) REVERT: CB 73 TYR cc_start: 0.9420 (m-80) cc_final: 0.9140 (m-80) REVERT: CB 93 MET cc_start: 0.9056 (tpp) cc_final: 0.8420 (tpp) REVERT: CC 68 PHE cc_start: 0.9396 (m-80) cc_final: 0.9101 (t80) REVERT: CC 93 MET cc_start: 0.9139 (tpp) cc_final: 0.8900 (tpp) REVERT: CD 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.9037 (t80) REVERT: CE 68 PHE cc_start: 0.9349 (m-80) cc_final: 0.9034 (t80) REVERT: CG 68 PHE cc_start: 0.9301 (OUTLIER) cc_final: 0.8987 (t80) REVERT: CH 93 MET cc_start: 0.9118 (tpp) cc_final: 0.8825 (tpp) REVERT: CI 68 PHE cc_start: 0.9413 (OUTLIER) cc_final: 0.9145 (t80) REVERT: CJ 95 LYS cc_start: 0.8880 (mmmt) cc_final: 0.8598 (mmmt) REVERT: CK 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9119 (t80) REVERT: CK 93 MET cc_start: 0.9016 (tpp) cc_final: 0.8719 (tpp) REVERT: CL 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9092 (t80) REVERT: CL 93 MET cc_start: 0.8928 (tpp) cc_final: 0.8689 (tpp) REVERT: CM 69 PHE cc_start: 0.9421 (OUTLIER) cc_final: 0.8656 (t80) REVERT: CM 93 MET cc_start: 0.9088 (tpp) cc_final: 0.8708 (tpp) REVERT: CN 62 MET cc_start: 0.9329 (mmp) cc_final: 0.9032 (mmp) REVERT: CN 95 LYS cc_start: 0.8816 (mmmt) cc_final: 0.8413 (mmmt) REVERT: CO 68 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.8994 (t80) REVERT: CP 68 PHE cc_start: 0.9385 (OUTLIER) cc_final: 0.9158 (t80) REVERT: CP 93 MET cc_start: 0.8920 (tpp) cc_final: 0.8509 (tpp) REVERT: CQ 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9050 (t80) REVERT: CQ 95 LYS cc_start: 0.8864 (mmmt) cc_final: 0.8663 (mmmt) REVERT: CR 8 PHE cc_start: 0.7892 (t80) cc_final: 0.7625 (t80) REVERT: CR 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9102 (t80) REVERT: CS 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.9045 (t80) REVERT: CS 93 MET cc_start: 0.8768 (tpp) cc_final: 0.8272 (mpp) REVERT: CT 68 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9104 (t80) REVERT: CT 93 MET cc_start: 0.8920 (tpp) cc_final: 0.8712 (tpp) REVERT: CU 69 PHE cc_start: 0.9508 (OUTLIER) cc_final: 0.8358 (t80) REVERT: CU 73 TYR cc_start: 0.9317 (m-10) cc_final: 0.8436 (m-80) REVERT: CU 93 MET cc_start: 0.9041 (tpp) cc_final: 0.8716 (tpp) REVERT: CV 68 PHE cc_start: 0.9320 (OUTLIER) cc_final: 0.9067 (t80) REVERT: CV 73 TYR cc_start: 0.9342 (m-10) cc_final: 0.9090 (m-80) REVERT: CW 93 MET cc_start: 0.9043 (tpp) cc_final: 0.8808 (tpp) REVERT: CX 93 MET cc_start: 0.8960 (tpp) cc_final: 0.8467 (tpp) REVERT: CY 68 PHE cc_start: 0.9369 (OUTLIER) cc_final: 0.9067 (t80) REVERT: CZ 68 PHE cc_start: 0.9397 (OUTLIER) cc_final: 0.9117 (t80) REVERT: CZ 95 LYS cc_start: 0.8647 (mmmt) cc_final: 0.8374 (mmmt) REVERT: C0 68 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.9066 (t80) REVERT: C0 93 MET cc_start: 0.9114 (tpp) cc_final: 0.8848 (tpp) REVERT: C0 95 LYS cc_start: 0.8823 (mmmt) cc_final: 0.8597 (mmmt) REVERT: C2 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9130 (t80) REVERT: C3 95 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8686 (mmmt) REVERT: C4 93 MET cc_start: 0.9176 (tpp) cc_final: 0.8789 (tpp) REVERT: C5 31 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8948 (mm) REVERT: C5 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9002 (t80) REVERT: C5 93 MET cc_start: 0.8857 (tpp) cc_final: 0.8543 (mpp) REVERT: C7 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9058 (t80) REVERT: C8 31 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.9016 (mm) REVERT: C8 44 ASN cc_start: 0.9049 (m110) cc_final: 0.8811 (p0) REVERT: C8 69 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.8683 (t80) REVERT: C9 62 MET cc_start: 0.9347 (mmm) cc_final: 0.8995 (mmm) REVERT: DA 31 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8978 (mm) REVERT: DA 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9084 (t80) REVERT: DA 95 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8505 (mmmt) REVERT: DB 93 MET cc_start: 0.9254 (mmm) cc_final: 0.8996 (tpp) REVERT: DC 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9074 (t80) REVERT: DE 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9085 (t80) REVERT: DE 69 PHE cc_start: 0.9493 (OUTLIER) cc_final: 0.8720 (t80) REVERT: DF 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9108 (t80) REVERT: DF 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8679 (tpp) REVERT: DG 68 PHE cc_start: 0.9388 (OUTLIER) cc_final: 0.9122 (t80) REVERT: DG 69 PHE cc_start: 0.9473 (OUTLIER) cc_final: 0.8791 (t80) REVERT: DG 93 MET cc_start: 0.8948 (tpp) cc_final: 0.8670 (tpp) REVERT: DH 93 MET cc_start: 0.9294 (tpp) cc_final: 0.8989 (tpp) REVERT: DJ 93 MET cc_start: 0.9170 (tpp) cc_final: 0.8832 (tpp) REVERT: DK 93 MET cc_start: 0.8852 (tpp) cc_final: 0.8645 (tpp) REVERT: DL 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8635 (tpp) REVERT: DM 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9075 (t80) REVERT: DM 93 MET cc_start: 0.9150 (tpp) cc_final: 0.8589 (tpp) REVERT: DN 62 MET cc_start: 0.9335 (mmp) cc_final: 0.9064 (mmp) REVERT: DN 69 PHE cc_start: 0.9496 (OUTLIER) cc_final: 0.8715 (t80) REVERT: DO 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9134 (t80) REVERT: DP 31 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8976 (mm) REVERT: DP 68 PHE cc_start: 0.9382 (OUTLIER) cc_final: 0.9121 (t80) REVERT: DP 93 MET cc_start: 0.9121 (tpp) cc_final: 0.8713 (tpp) REVERT: DR 31 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8993 (mm) REVERT: DR 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9094 (t80) REVERT: DS 8 PHE cc_start: 0.7918 (t80) cc_final: 0.7623 (t80) REVERT: DT 68 PHE cc_start: 0.9404 (OUTLIER) cc_final: 0.9132 (t80) REVERT: DU 8 PHE cc_start: 0.7810 (t80) cc_final: 0.7575 (t80) REVERT: DU 69 PHE cc_start: 0.9433 (OUTLIER) cc_final: 0.8760 (t80) REVERT: DU 93 MET cc_start: 0.9101 (mmm) cc_final: 0.8784 (mpp) REVERT: DV 68 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9144 (t80) REVERT: DW 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8459 (mpp) REVERT: DY 69 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.8852 (t80) REVERT: DZ 69 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.8717 (t80) REVERT: DZ 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8672 (tpp) REVERT: D0 93 MET cc_start: 0.8997 (tpp) cc_final: 0.8751 (tpp) REVERT: D2 69 PHE cc_start: 0.9404 (OUTLIER) cc_final: 0.8656 (t80) outliers start: 453 outliers final: 229 residues processed: 2265 average time/residue: 1.1580 time to fit residues: 4604.2092 Evaluate side-chains 2324 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1967 time to evaluate : 11.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 67 SER Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 67 SER Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 68 PHE Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain b residue 68 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 26 LEU Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain w residue 76 LEU Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AE residue 89 ILE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 31 LEU Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 68 PHE Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BJ residue 68 PHE Chi-restraints excluded: chain BJ residue 89 ILE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 67 SER Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 68 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 67 SER Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 18 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 31 LEU Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B8 residue 68 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 18 LEU Chi-restraints excluded: chain CA residue 68 PHE Chi-restraints excluded: chain CB residue 31 LEU Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 89 ILE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CJ residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 18 LEU Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CS residue 89 ILE Chi-restraints excluded: chain CT residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C5 residue 31 LEU Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 68 PHE Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 31 LEU Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 31 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 67 SER Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DC residue 89 ILE Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 67 SER Chi-restraints excluded: chain DP residue 68 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 67 SER Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 1.9990 chunk 987 optimal weight: 6.9990 chunk 25 optimal weight: 6.9990 chunk 1295 optimal weight: 6.9990 chunk 717 optimal weight: 6.9990 chunk 1484 optimal weight: 1.9990 chunk 1202 optimal weight: 5.9990 chunk 2 optimal weight: 6.9990 chunk 888 optimal weight: 3.9990 chunk 1561 optimal weight: 20.0000 chunk 439 optimal weight: 8.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 56 HIS E 60 ASN L 56 HIS O 60 ASN 3 60 ASN f 56 HIS r 56 HIS r 60 ASN s 60 ASN AC 60 ASN AD 56 HIS AH 56 HIS AH 60 ASN AO 56 HIS AQ 60 ASN A6 56 HIS A6 60 ASN A 56 HIS BV 56 HIS CO 56 HIS CS 56 HIS DA 56 HIS DA 60 ASN DE 56 HIS DE 60 ASN DF 56 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8703 moved from start: 0.2620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 140200 Z= 0.273 Angle : 0.720 15.239 191800 Z= 0.357 Chirality : 0.044 0.159 25200 Planarity : 0.006 0.060 23000 Dihedral : 4.210 17.689 19000 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 4.40 % Allowed : 18.97 % Favored : 76.63 % 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: 3.29 (0.06), residues: 18400 helix: 3.22 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.34 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HISD1 56 PHE 0.019 0.001 PHECO 66 TYR 0.015 0.001 TYRAJ 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 2681 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 660 poor density : 2021 time to evaluate : 10.759 Fit side-chains revert: symmetry clash REVERT: B 93 MET cc_start: 0.9206 (tpp) cc_final: 0.8816 (tpp) REVERT: B 95 LYS cc_start: 0.9033 (mmtt) cc_final: 0.8330 (tmtt) REVERT: C 68 PHE cc_start: 0.9533 (OUTLIER) cc_final: 0.9305 (t80) REVERT: C 95 LYS cc_start: 0.9088 (mmtt) cc_final: 0.8737 (tmtt) REVERT: D 62 MET cc_start: 0.9285 (mmm) cc_final: 0.9066 (mmp) REVERT: D 68 PHE cc_start: 0.9490 (OUTLIER) cc_final: 0.9209 (t80) REVERT: D 95 LYS cc_start: 0.9150 (mmtt) cc_final: 0.8609 (tmtt) REVERT: E 31 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9168 (mm) REVERT: E 68 PHE cc_start: 0.9494 (OUTLIER) cc_final: 0.9082 (t80) REVERT: E 95 LYS cc_start: 0.9043 (mmtt) cc_final: 0.8362 (tmtt) REVERT: F 8 PHE cc_start: 0.7954 (t80) cc_final: 0.7678 (t80) REVERT: F 69 PHE cc_start: 0.9504 (OUTLIER) cc_final: 0.8768 (t80) REVERT: F 95 LYS cc_start: 0.8907 (mmtt) cc_final: 0.8312 (tmtt) REVERT: G 31 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9107 (mm) REVERT: G 68 PHE cc_start: 0.9492 (OUTLIER) cc_final: 0.9221 (t80) REVERT: G 95 LYS cc_start: 0.9019 (mmtt) cc_final: 0.8404 (tmtt) REVERT: H 68 PHE cc_start: 0.9462 (OUTLIER) cc_final: 0.9243 (t80) REVERT: H 95 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8238 (tmtt) REVERT: J 68 PHE cc_start: 0.9447 (OUTLIER) cc_final: 0.9051 (t80) REVERT: J 93 MET cc_start: 0.9293 (mmm) cc_final: 0.8931 (tpp) REVERT: K 31 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8908 (mm) REVERT: L 31 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8985 (mm) REVERT: L 68 PHE cc_start: 0.9430 (OUTLIER) cc_final: 0.9136 (t80) REVERT: M 31 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8998 (mm) REVERT: M 68 PHE cc_start: 0.9527 (OUTLIER) cc_final: 0.9229 (t80) REVERT: N 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9210 (t80) REVERT: O 5 THR cc_start: 0.7781 (t) cc_final: 0.7444 (t) REVERT: P 8 PHE cc_start: 0.7988 (t80) cc_final: 0.7675 (t80) REVERT: Q 68 PHE cc_start: 0.9480 (OUTLIER) cc_final: 0.9240 (t80) REVERT: R 31 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8909 (mm) REVERT: R 68 PHE cc_start: 0.9486 (m-80) cc_final: 0.9244 (t80) REVERT: R 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8666 (mpp) REVERT: S 68 PHE cc_start: 0.9461 (OUTLIER) cc_final: 0.9195 (t80) REVERT: S 93 MET cc_start: 0.8942 (tpp) cc_final: 0.8662 (tpp) REVERT: T 68 PHE cc_start: 0.9460 (OUTLIER) cc_final: 0.9165 (t80) REVERT: T 93 MET cc_start: 0.9095 (tpp) cc_final: 0.8631 (tpp) REVERT: U 68 PHE cc_start: 0.9487 (m-80) cc_final: 0.9119 (t80) REVERT: U 73 TYR cc_start: 0.9250 (m-80) cc_final: 0.8982 (m-80) REVERT: V 31 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8947 (mm) REVERT: V 68 PHE cc_start: 0.9479 (OUTLIER) cc_final: 0.9216 (t80) REVERT: V 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8678 (tpp) REVERT: W 68 PHE cc_start: 0.9466 (m-80) cc_final: 0.9091 (t80) REVERT: W 93 MET cc_start: 0.9151 (tpp) cc_final: 0.8665 (tpp) REVERT: Y 31 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8889 (mm) REVERT: Y 68 PHE cc_start: 0.9479 (OUTLIER) cc_final: 0.9208 (t80) REVERT: Y 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8681 (tpp) REVERT: Y 95 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8669 (mmmt) REVERT: Z 8 PHE cc_start: 0.7908 (t80) cc_final: 0.7551 (t80) REVERT: 0 31 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8860 (mm) REVERT: 0 93 MET cc_start: 0.9122 (tpp) cc_final: 0.8808 (tpp) REVERT: 0 95 LYS cc_start: 0.8804 (mmmt) cc_final: 0.8538 (mmmt) REVERT: 1 8 PHE cc_start: 0.7963 (t80) cc_final: 0.7632 (t80) REVERT: 1 69 PHE cc_start: 0.9525 (OUTLIER) cc_final: 0.9002 (t80) REVERT: 1 93 MET cc_start: 0.9219 (mmm) cc_final: 0.8969 (tpp) REVERT: 2 68 PHE cc_start: 0.9466 (OUTLIER) cc_final: 0.9194 (t80) REVERT: 2 93 MET cc_start: 0.9214 (tpp) cc_final: 0.8918 (tpp) REVERT: 3 68 PHE cc_start: 0.9443 (OUTLIER) cc_final: 0.9122 (t80) REVERT: 3 93 MET cc_start: 0.9263 (mmm) cc_final: 0.8966 (tpp) REVERT: 3 94 GLU cc_start: 0.8622 (pm20) cc_final: 0.7905 (pm20) REVERT: 3 95 LYS cc_start: 0.8772 (mmmt) cc_final: 0.8278 (mmmt) REVERT: 4 26 LEU cc_start: 0.9477 (mt) cc_final: 0.9253 (mp) REVERT: 4 93 MET cc_start: 0.9176 (tpp) cc_final: 0.8810 (tpp) REVERT: 5 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8984 (mm) REVERT: 5 68 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.9231 (t80) REVERT: 6 5 THR cc_start: 0.7287 (OUTLIER) cc_final: 0.6944 (t) REVERT: 6 68 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.9040 (t80) REVERT: 6 93 MET cc_start: 0.9175 (tpp) cc_final: 0.8719 (tpp) REVERT: 7 62 MET cc_start: 0.9257 (mmp) cc_final: 0.8913 (mmp) REVERT: 8 68 PHE cc_start: 0.9474 (OUTLIER) cc_final: 0.9199 (t80) REVERT: 8 93 MET cc_start: 0.9269 (mmm) cc_final: 0.8908 (mpp) REVERT: 9 68 PHE cc_start: 0.9494 (OUTLIER) cc_final: 0.9133 (t80) REVERT: 9 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8813 (tpp) REVERT: a 68 PHE cc_start: 0.9451 (OUTLIER) cc_final: 0.9213 (t80) REVERT: a 93 MET cc_start: 0.8907 (tpp) cc_final: 0.8618 (mpp) REVERT: b 8 PHE cc_start: 0.8036 (t80) cc_final: 0.7782 (t80) REVERT: b 31 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8958 (mm) REVERT: b 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8556 (mmmt) REVERT: c 44 ASN cc_start: 0.9057 (m110) cc_final: 0.8834 (p0) REVERT: c 68 PHE cc_start: 0.9489 (OUTLIER) cc_final: 0.9201 (t80) REVERT: c 95 LYS cc_start: 0.8752 (mmmt) cc_final: 0.8547 (mmmt) REVERT: d 93 MET cc_start: 0.9206 (tpp) cc_final: 0.8772 (tpp) REVERT: e 8 PHE cc_start: 0.8348 (t80) cc_final: 0.8035 (t80) REVERT: e 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9145 (t80) REVERT: e 93 MET cc_start: 0.9029 (tpp) cc_final: 0.8775 (mpp) REVERT: f 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8906 (mm) REVERT: f 62 MET cc_start: 0.9383 (mmp) cc_final: 0.9053 (mmp) REVERT: f 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9068 (t80) REVERT: f 94 GLU cc_start: 0.8135 (pm20) cc_final: 0.7905 (pm20) REVERT: f 95 LYS cc_start: 0.8523 (mmmt) cc_final: 0.8098 (mmmt) REVERT: g 31 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9026 (mm) REVERT: g 68 PHE cc_start: 0.9393 (m-80) cc_final: 0.9031 (t80) REVERT: g 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8757 (tpp) REVERT: h 93 MET cc_start: 0.9217 (tpp) cc_final: 0.8792 (tpp) REVERT: i 31 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8930 (mm) REVERT: i 62 MET cc_start: 0.9423 (mmm) cc_final: 0.9213 (mmp) REVERT: j 93 MET cc_start: 0.9170 (tpp) cc_final: 0.8903 (tpp) REVERT: k 31 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.9022 (mm) REVERT: k 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9120 (t80) REVERT: k 93 MET cc_start: 0.8975 (tpp) cc_final: 0.8687 (tpp) REVERT: m 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9134 (t80) REVERT: m 95 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8673 (mmmt) REVERT: n 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9063 (t80) REVERT: n 93 MET cc_start: 0.9201 (mmm) cc_final: 0.8771 (mpp) REVERT: o 8 PHE cc_start: 0.8028 (t80) cc_final: 0.7755 (t80) REVERT: o 93 MET cc_start: 0.9335 (mmm) cc_final: 0.8952 (tpp) REVERT: o 95 LYS cc_start: 0.8956 (mmmt) cc_final: 0.8715 (mmmt) REVERT: p 68 PHE cc_start: 0.9392 (OUTLIER) cc_final: 0.9114 (t80) REVERT: q 8 PHE cc_start: 0.7875 (t80) cc_final: 0.7587 (t80) REVERT: q 62 MET cc_start: 0.9464 (mmm) cc_final: 0.9053 (mmm) REVERT: q 68 PHE cc_start: 0.9376 (m-80) cc_final: 0.9017 (t80) REVERT: q 93 MET cc_start: 0.9160 (tpp) cc_final: 0.8742 (tpp) REVERT: s 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9095 (t80) REVERT: s 93 MET cc_start: 0.9058 (tpp) cc_final: 0.8770 (tpp) REVERT: t 68 PHE cc_start: 0.9388 (m-80) cc_final: 0.9158 (t80) REVERT: t 93 MET cc_start: 0.9198 (mmm) cc_final: 0.8956 (tpp) REVERT: u 31 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9025 (mm) REVERT: v 8 PHE cc_start: 0.7790 (t80) cc_final: 0.7556 (t80) REVERT: v 68 PHE cc_start: 0.9383 (m-80) cc_final: 0.9025 (t80) REVERT: w 62 MET cc_start: 0.9373 (mmm) cc_final: 0.9120 (mmp) REVERT: w 68 PHE cc_start: 0.9418 (OUTLIER) cc_final: 0.9169 (t80) REVERT: w 93 MET cc_start: 0.9043 (tpp) cc_final: 0.8838 (tpp) REVERT: x 68 PHE cc_start: 0.9329 (OUTLIER) cc_final: 0.9024 (t80) REVERT: x 69 PHE cc_start: 0.9517 (OUTLIER) cc_final: 0.8907 (t80) REVERT: x 93 MET cc_start: 0.8866 (tpp) cc_final: 0.8287 (mpp) REVERT: x 95 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8457 (mmmt) REVERT: y 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9105 (t80) REVERT: y 93 MET cc_start: 0.9078 (tpp) cc_final: 0.8748 (tpp) REVERT: z 31 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8985 (mm) REVERT: AA 5 THR cc_start: 0.7451 (OUTLIER) cc_final: 0.7139 (t) REVERT: AA 68 PHE cc_start: 0.9398 (m-80) cc_final: 0.9019 (t80) REVERT: AA 95 LYS cc_start: 0.8783 (mmmt) cc_final: 0.8579 (mmmt) REVERT: AC 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9040 (t80) REVERT: AC 93 MET cc_start: 0.9113 (tpp) cc_final: 0.8692 (mpp) REVERT: AD 8 PHE cc_start: 0.7924 (t80) cc_final: 0.7671 (t80) REVERT: AD 68 PHE cc_start: 0.9431 (OUTLIER) cc_final: 0.9200 (t80) REVERT: AD 93 MET cc_start: 0.9329 (mmm) cc_final: 0.9085 (mmm) REVERT: AE 68 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9040 (t80) REVERT: AF 8 PHE cc_start: 0.8005 (t80) cc_final: 0.7749 (t80) REVERT: AF 31 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8979 (mm) REVERT: AF 68 PHE cc_start: 0.9404 (m-80) cc_final: 0.9058 (t80) REVERT: AF 93 MET cc_start: 0.9295 (mmm) cc_final: 0.8900 (tpp) REVERT: AG 31 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8900 (mm) REVERT: AG 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.9076 (t80) REVERT: AH 68 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.8904 (t80) REVERT: AI 62 MET cc_start: 0.9392 (mmm) cc_final: 0.9114 (mmp) REVERT: AI 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9065 (t80) REVERT: AI 93 MET cc_start: 0.9151 (tpp) cc_final: 0.8905 (tpp) REVERT: AJ 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9053 (t80) REVERT: AK 31 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8895 (mm) REVERT: AK 68 PHE cc_start: 0.9364 (m-80) cc_final: 0.9132 (t80) REVERT: AL 68 PHE cc_start: 0.9369 (OUTLIER) cc_final: 0.9102 (t80) REVERT: AL 93 MET cc_start: 0.9212 (tpp) cc_final: 0.8679 (tpp) REVERT: AM 8 PHE cc_start: 0.7995 (t80) cc_final: 0.7702 (t80) REVERT: AM 31 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8975 (mm) REVERT: AN 62 MET cc_start: 0.9442 (mmm) cc_final: 0.9096 (mmm) REVERT: AN 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9111 (t80) REVERT: AN 93 MET cc_start: 0.9212 (tpp) cc_final: 0.8842 (tpp) REVERT: AO 93 MET cc_start: 0.9155 (tpp) cc_final: 0.8580 (tpp) REVERT: AO 95 LYS cc_start: 0.8763 (mmmt) cc_final: 0.8492 (mmmt) REVERT: AP 8 PHE cc_start: 0.7989 (t80) cc_final: 0.7652 (t80) REVERT: AP 69 PHE cc_start: 0.9541 (OUTLIER) cc_final: 0.8782 (t80) REVERT: AQ 68 PHE cc_start: 0.9399 (OUTLIER) cc_final: 0.9178 (t80) REVERT: AQ 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8839 (tpp) REVERT: AQ 95 LYS cc_start: 0.8759 (mmmt) cc_final: 0.8430 (mmmt) REVERT: AR 8 PHE cc_start: 0.7792 (t80) cc_final: 0.7431 (t80) REVERT: AR 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.8907 (t80) REVERT: AR 69 PHE cc_start: 0.9518 (OUTLIER) cc_final: 0.8690 (t80) REVERT: AR 73 TYR cc_start: 0.9330 (m-10) cc_final: 0.8650 (m-80) REVERT: AR 93 MET cc_start: 0.9086 (mmm) cc_final: 0.8631 (mpp) REVERT: AR 95 LYS cc_start: 0.8961 (mmmt) cc_final: 0.8614 (mmmt) REVERT: AS 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.8913 (t80) REVERT: AT 31 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8903 (mm) REVERT: AT 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.9030 (t80) REVERT: AU 31 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.9012 (mm) REVERT: AV 31 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9056 (mm) REVERT: AV 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9132 (t80) REVERT: AV 93 MET cc_start: 0.9092 (tpp) cc_final: 0.8688 (tpp) REVERT: AW 68 PHE cc_start: 0.9334 (m-80) cc_final: 0.9095 (t80) REVERT: AW 93 MET cc_start: 0.9408 (mmm) cc_final: 0.8997 (tpp) REVERT: AX 62 MET cc_start: 0.9239 (mmp) cc_final: 0.9030 (mmp) REVERT: AY 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9089 (t80) REVERT: AY 93 MET cc_start: 0.9068 (tpp) cc_final: 0.8624 (tpp) REVERT: AZ 68 PHE cc_start: 0.9402 (m-80) cc_final: 0.9079 (t80) REVERT: A0 31 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8975 (mm) REVERT: A0 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9145 (t80) REVERT: A0 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8788 (tpp) REVERT: A0 95 LYS cc_start: 0.8849 (mmmt) cc_final: 0.8553 (mmmt) REVERT: A1 68 PHE cc_start: 0.9383 (m-80) cc_final: 0.9165 (t80) REVERT: A1 93 MET cc_start: 0.8775 (tpp) cc_final: 0.8524 (tpp) REVERT: A2 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8753 (tpp) REVERT: A3 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9027 (t80) REVERT: A3 95 LYS cc_start: 0.8878 (mmmt) cc_final: 0.8588 (mmmt) REVERT: A4 69 PHE cc_start: 0.9498 (OUTLIER) cc_final: 0.8671 (t80) REVERT: A4 93 MET cc_start: 0.9003 (tpp) cc_final: 0.8652 (tpp) REVERT: A5 62 MET cc_start: 0.9421 (mmm) cc_final: 0.9175 (mmp) REVERT: A5 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9114 (t80) REVERT: A5 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8745 (tpp) REVERT: A5 94 GLU cc_start: 0.8339 (pm20) cc_final: 0.8095 (pm20) REVERT: A5 95 LYS cc_start: 0.8984 (mmtt) cc_final: 0.8707 (mmtt) REVERT: A6 31 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8981 (mm) REVERT: A6 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.8981 (t80) REVERT: A7 62 MET cc_start: 0.9354 (mmm) cc_final: 0.9079 (mmm) REVERT: A7 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9100 (t80) REVERT: A8 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9097 (t80) REVERT: A8 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8776 (tpp) REVERT: A9 26 LEU cc_start: 0.9435 (mt) cc_final: 0.9183 (mp) REVERT: A9 93 MET cc_start: 0.9117 (tpp) cc_final: 0.8599 (tpp) REVERT: A9 94 GLU cc_start: 0.8576 (pm20) cc_final: 0.8293 (pm20) REVERT: BA 31 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.9017 (mm) REVERT: BA 62 MET cc_start: 0.9180 (mmp) cc_final: 0.8895 (mmp) REVERT: BB 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9164 (t80) REVERT: BC 69 PHE cc_start: 0.9534 (OUTLIER) cc_final: 0.8811 (t80) REVERT: A 31 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.8956 (mm) REVERT: A 68 PHE cc_start: 0.9378 (OUTLIER) cc_final: 0.8998 (t80) REVERT: BD 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8654 (tpp) REVERT: BD 95 LYS cc_start: 0.8700 (mmmt) cc_final: 0.8415 (mmmt) REVERT: BE 31 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8936 (mm) REVERT: BE 93 MET cc_start: 0.9016 (mmm) cc_final: 0.8743 (tpp) REVERT: BF 31 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8982 (mm) REVERT: BF 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9116 (t80) REVERT: BF 93 MET cc_start: 0.9072 (tpp) cc_final: 0.8618 (mpp) REVERT: BG 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9071 (t80) REVERT: BH 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.8999 (t80) REVERT: BH 93 MET cc_start: 0.9142 (mmm) cc_final: 0.8852 (mpp) REVERT: BH 95 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8662 (mmmt) REVERT: BI 68 PHE cc_start: 0.9346 (m-80) cc_final: 0.9132 (t80) REVERT: BJ 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9119 (t80) REVERT: BK 68 PHE cc_start: 0.9385 (OUTLIER) cc_final: 0.9180 (t80) REVERT: BK 69 PHE cc_start: 0.9510 (OUTLIER) cc_final: 0.8822 (t80) REVERT: BK 93 MET cc_start: 0.8943 (tpp) cc_final: 0.8638 (tpp) REVERT: BM 68 PHE cc_start: 0.9406 (OUTLIER) cc_final: 0.9141 (t80) REVERT: BM 93 MET cc_start: 0.9132 (tpp) cc_final: 0.8606 (tpp) REVERT: BN 68 PHE cc_start: 0.9416 (OUTLIER) cc_final: 0.8849 (t80) REVERT: BO 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9110 (t80) REVERT: BP 8 PHE cc_start: 0.7814 (t80) cc_final: 0.7569 (t80) REVERT: BP 69 PHE cc_start: 0.9493 (OUTLIER) cc_final: 0.8647 (t80) REVERT: BP 93 MET cc_start: 0.9079 (mmm) cc_final: 0.8784 (tpp) REVERT: BQ 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9105 (t80) REVERT: BQ 93 MET cc_start: 0.8928 (tpp) cc_final: 0.8495 (tpp) REVERT: BR 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9074 (t80) REVERT: BS 26 LEU cc_start: 0.9495 (mt) cc_final: 0.9284 (mp) REVERT: BT 31 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.9059 (mm) REVERT: BT 68 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.9151 (t80) REVERT: BU 8 PHE cc_start: 0.7916 (t80) cc_final: 0.7605 (t80) REVERT: BU 93 MET cc_start: 0.9159 (tpp) cc_final: 0.8674 (tpp) REVERT: BU 95 LYS cc_start: 0.8795 (mmmt) cc_final: 0.8531 (mmmt) REVERT: BV 93 MET cc_start: 0.9176 (tpp) cc_final: 0.8818 (tpp) REVERT: BY 31 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8957 (mm) REVERT: BY 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.9130 (t80) REVERT: BY 93 MET cc_start: 0.9310 (tpp) cc_final: 0.8859 (tpp) REVERT: BZ 8 PHE cc_start: 0.7825 (t80) cc_final: 0.7536 (t80) REVERT: B1 31 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.9019 (mm) REVERT: B1 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9013 (t80) REVERT: B1 69 PHE cc_start: 0.9551 (OUTLIER) cc_final: 0.8811 (t80) REVERT: B1 95 LYS cc_start: 0.8920 (mmmt) cc_final: 0.8676 (mmmt) REVERT: B2 68 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.9145 (t80) REVERT: B4 69 PHE cc_start: 0.9506 (OUTLIER) cc_final: 0.8785 (t80) REVERT: B4 93 MET cc_start: 0.9027 (tpp) cc_final: 0.8507 (tpp) REVERT: B5 93 MET cc_start: 0.8966 (tpp) cc_final: 0.8762 (tpp) REVERT: B6 31 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8940 (mm) REVERT: B6 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9045 (t80) REVERT: B6 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8209 (mpp) REVERT: B7 68 PHE cc_start: 0.9411 (OUTLIER) cc_final: 0.8973 (t80) REVERT: B8 31 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9100 (mm) REVERT: B8 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9122 (t80) REVERT: B8 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8495 (tpp) REVERT: B9 68 PHE cc_start: 0.9379 (m-80) cc_final: 0.8969 (t80) REVERT: B9 69 PHE cc_start: 0.9554 (OUTLIER) cc_final: 0.8829 (t80) REVERT: B9 93 MET cc_start: 0.9279 (mmm) cc_final: 0.9067 (tpp) REVERT: CA 62 MET cc_start: 0.9429 (mmm) cc_final: 0.9224 (mmp) REVERT: CA 68 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.9185 (t80) REVERT: CB 31 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8988 (mm) REVERT: CB 44 ASN cc_start: 0.9134 (m110) cc_final: 0.8875 (p0) REVERT: CB 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9116 (t80) REVERT: CB 73 TYR cc_start: 0.9428 (m-80) cc_final: 0.9107 (m-80) REVERT: CB 93 MET cc_start: 0.9162 (tpp) cc_final: 0.8676 (tpp) REVERT: CC 31 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.9006 (mm) REVERT: CC 68 PHE cc_start: 0.9396 (m-80) cc_final: 0.9112 (t80) REVERT: CC 93 MET cc_start: 0.9176 (tpp) cc_final: 0.8788 (tpp) REVERT: CD 44 ASN cc_start: 0.9057 (m110) cc_final: 0.8787 (p0) REVERT: CD 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9098 (t80) REVERT: CD 69 PHE cc_start: 0.9553 (OUTLIER) cc_final: 0.8772 (t80) REVERT: CE 44 ASN cc_start: 0.8986 (m110) cc_final: 0.8758 (p0) REVERT: CE 68 PHE cc_start: 0.9342 (m-80) cc_final: 0.9061 (t80) REVERT: CG 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.8991 (t80) REVERT: CH 93 MET cc_start: 0.9133 (tpp) cc_final: 0.8783 (tpp) REVERT: CI 31 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8969 (mm) REVERT: CI 68 PHE cc_start: 0.9406 (OUTLIER) cc_final: 0.9127 (t80) REVERT: CI 95 LYS cc_start: 0.8818 (mmmt) cc_final: 0.8552 (mmmt) REVERT: CJ 95 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8625 (mmmt) REVERT: CK 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9101 (t80) REVERT: CK 93 MET cc_start: 0.9039 (tpp) cc_final: 0.8682 (tpp) REVERT: CL 31 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.9046 (mm) REVERT: CL 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9094 (t80) REVERT: CL 93 MET cc_start: 0.9058 (tpp) cc_final: 0.8667 (tpp) REVERT: CM 69 PHE cc_start: 0.9478 (OUTLIER) cc_final: 0.8729 (t80) REVERT: CM 93 MET cc_start: 0.9089 (tpp) cc_final: 0.8747 (tpp) REVERT: CM 95 LYS cc_start: 0.8796 (mmmt) cc_final: 0.8573 (mmmt) REVERT: CN 31 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.9006 (mm) REVERT: CN 62 MET cc_start: 0.9308 (mmp) cc_final: 0.8995 (mmp) REVERT: CO 31 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8980 (mm) REVERT: CO 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9027 (t80) REVERT: CP 62 MET cc_start: 0.9229 (mmp) cc_final: 0.9025 (mmp) REVERT: CP 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9158 (t80) REVERT: CQ 31 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8852 (mm) REVERT: CQ 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9054 (t80) REVERT: CQ 95 LYS cc_start: 0.8893 (mmmt) cc_final: 0.8629 (mmmt) REVERT: CR 8 PHE cc_start: 0.7870 (t80) cc_final: 0.7626 (t80) REVERT: CR 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9109 (t80) REVERT: CR 93 MET cc_start: 0.8975 (tpp) cc_final: 0.8701 (tpp) REVERT: CR 95 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8458 (mmmt) REVERT: CS 31 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.8979 (mm) REVERT: CS 68 PHE cc_start: 0.9318 (OUTLIER) cc_final: 0.9045 (t80) REVERT: CT 93 MET cc_start: 0.9019 (tpp) cc_final: 0.8763 (tpp) REVERT: CU 31 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9012 (mm) REVERT: CU 62 MET cc_start: 0.9211 (mmp) cc_final: 0.8896 (mmp) REVERT: CU 69 PHE cc_start: 0.9550 (OUTLIER) cc_final: 0.8403 (t80) REVERT: CU 73 TYR cc_start: 0.9327 (m-10) cc_final: 0.8418 (m-80) REVERT: CV 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9076 (t80) REVERT: CV 73 TYR cc_start: 0.9348 (m-10) cc_final: 0.9069 (m-80) REVERT: CV 93 MET cc_start: 0.9286 (mmm) cc_final: 0.8945 (tpp) REVERT: CW 31 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8933 (mm) REVERT: CX 31 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8930 (mm) REVERT: CX 93 MET cc_start: 0.8992 (tpp) cc_final: 0.8465 (tpp) REVERT: CX 95 LYS cc_start: 0.8757 (mmmt) cc_final: 0.8485 (mmmt) REVERT: CY 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9073 (t80) REVERT: CZ 31 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9014 (mm) REVERT: CZ 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9122 (t80) REVERT: CZ 95 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8480 (mmmt) REVERT: C0 68 PHE cc_start: 0.9317 (OUTLIER) cc_final: 0.9073 (t80) REVERT: C0 93 MET cc_start: 0.9149 (tpp) cc_final: 0.8865 (tpp) REVERT: C1 93 MET cc_start: 0.9258 (mmm) cc_final: 0.8978 (tpp) REVERT: C2 31 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9064 (mm) REVERT: C2 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9148 (t80) REVERT: C2 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8437 (mmmt) REVERT: C3 8 PHE cc_start: 0.7631 (t80) cc_final: 0.7363 (t80) REVERT: C4 93 MET cc_start: 0.9142 (tpp) cc_final: 0.8847 (tpp) REVERT: C5 31 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8964 (mm) REVERT: C5 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9004 (t80) REVERT: C6 31 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8977 (mm) REVERT: C7 31 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8970 (mm) REVERT: C7 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9013 (t80) REVERT: C8 31 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9058 (mm) REVERT: C8 69 PHE cc_start: 0.9448 (OUTLIER) cc_final: 0.8707 (t80) REVERT: C9 31 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.9008 (mm) REVERT: C9 62 MET cc_start: 0.9371 (mmm) cc_final: 0.9141 (mmp) REVERT: DA 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9111 (t80) REVERT: DB 31 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9008 (mm) REVERT: DB 93 MET cc_start: 0.9289 (mmm) cc_final: 0.8997 (tpp) REVERT: DB 95 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8603 (mmmt) REVERT: DC 31 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9075 (mm) REVERT: DC 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9059 (t80) REVERT: DD 95 LYS cc_start: 0.8707 (mmmt) cc_final: 0.8485 (mmmt) REVERT: DE 31 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.9003 (mm) REVERT: DE 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9078 (t80) REVERT: DE 69 PHE cc_start: 0.9552 (OUTLIER) cc_final: 0.9277 (m-80) REVERT: DF 68 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.9116 (t80) REVERT: DF 93 MET cc_start: 0.9097 (tpp) cc_final: 0.8671 (tpp) REVERT: DG 31 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9041 (mm) REVERT: DG 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9124 (t80) REVERT: DG 69 PHE cc_start: 0.9516 (OUTLIER) cc_final: 0.8862 (t80) REVERT: DG 93 MET cc_start: 0.9071 (tpp) cc_final: 0.8780 (tpp) REVERT: DH 44 ASN cc_start: 0.9142 (m110) cc_final: 0.8847 (p0) REVERT: DH 93 MET cc_start: 0.9277 (tpp) cc_final: 0.8948 (tpp) REVERT: DJ 93 MET cc_start: 0.9246 (tpp) cc_final: 0.8908 (tpp) REVERT: DK 31 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8993 (mm) REVERT: DK 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9123 (t80) REVERT: DL 8 PHE cc_start: 0.7688 (t80) cc_final: 0.7479 (t80) REVERT: DL 93 MET cc_start: 0.9138 (tpp) cc_final: 0.8851 (tpp) REVERT: DM 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8910 (mm) REVERT: DM 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9086 (t80) REVERT: DM 93 MET cc_start: 0.9125 (tpp) cc_final: 0.8590 (tpp) REVERT: DN 31 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.9043 (mm) REVERT: DN 62 MET cc_start: 0.9316 (mmp) cc_final: 0.9048 (mmp) REVERT: DN 69 PHE cc_start: 0.9526 (OUTLIER) cc_final: 0.8739 (t80) REVERT: DN 95 LYS cc_start: 0.8763 (mmmt) cc_final: 0.8495 (mmmt) REVERT: DO 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9139 (t80) REVERT: DP 31 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.9019 (mm) REVERT: DP 44 ASN cc_start: 0.9018 (m110) cc_final: 0.8815 (p0) REVERT: DP 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9131 (t80) REVERT: DP 93 MET cc_start: 0.9191 (tpp) cc_final: 0.8722 (tpp) REVERT: DQ 31 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.9008 (mm) REVERT: DR 31 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.9036 (mm) REVERT: DR 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.9005 (t80) REVERT: DR 95 LYS cc_start: 0.8867 (mmmt) cc_final: 0.8609 (mmmt) REVERT: DS 8 PHE cc_start: 0.7940 (t80) cc_final: 0.7655 (t80) REVERT: DS 31 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8907 (mm) REVERT: DS 44 ASN cc_start: 0.9126 (m110) cc_final: 0.8901 (p0) REVERT: DS 95 LYS cc_start: 0.8719 (mmmt) cc_final: 0.8504 (mmmt) REVERT: DT 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.9137 (t80) REVERT: DT 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8660 (tpp) REVERT: DT 95 LYS cc_start: 0.8954 (mmmt) cc_final: 0.8744 (mmmt) REVERT: DU 8 PHE cc_start: 0.7826 (t80) cc_final: 0.7617 (t80) REVERT: DU 69 PHE cc_start: 0.9465 (OUTLIER) cc_final: 0.8736 (t80) REVERT: DU 93 MET cc_start: 0.9085 (mmm) cc_final: 0.8863 (tpp) REVERT: DV 68 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9152 (t80) REVERT: DW 31 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8998 (mm) REVERT: DW 62 MET cc_start: 0.9316 (mmp) cc_final: 0.9071 (mmt) REVERT: DW 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8460 (mpp) REVERT: DX 95 LYS cc_start: 0.8872 (mmmt) cc_final: 0.8641 (mmmt) REVERT: DY 44 ASN cc_start: 0.9084 (m110) cc_final: 0.8874 (p0) REVERT: DY 69 PHE cc_start: 0.9447 (OUTLIER) cc_final: 0.8831 (t80) REVERT: DY 95 LYS cc_start: 0.8901 (mmmt) cc_final: 0.8498 (mmmt) REVERT: DZ 69 PHE cc_start: 0.9428 (OUTLIER) cc_final: 0.8783 (t80) REVERT: DZ 93 MET cc_start: 0.9149 (tpp) cc_final: 0.8672 (tpp) REVERT: D1 93 MET cc_start: 0.9128 (tpp) cc_final: 0.8592 (mpp) REVERT: D1 95 LYS cc_start: 0.8553 (mmmt) cc_final: 0.8303 (mmmt) REVERT: D2 69 PHE cc_start: 0.9429 (OUTLIER) cc_final: 0.8691 (t80) REVERT: D2 95 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8680 (mmmt) outliers start: 660 outliers final: 240 residues processed: 2473 average time/residue: 1.1109 time to fit residues: 4835.4225 Evaluate side-chains 2412 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 1979 time to evaluate : 11.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 68 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 4 residue 68 PHE Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 68 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain b residue 68 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 68 PHE Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 76 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain w residue 18 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain w residue 76 LEU Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 31 LEU Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AE residue 89 ILE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 31 LEU Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 31 LEU Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AQ residue 18 LEU Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 68 PHE Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 31 LEU Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 68 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 31 LEU Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BJ residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 68 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 68 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 67 SER Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 18 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 18 LEU Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 31 LEU Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B8 residue 68 PHE Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 18 LEU Chi-restraints excluded: chain CA residue 68 PHE Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CB residue 18 LEU Chi-restraints excluded: chain CB residue 31 LEU Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 31 LEU Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CD residue 89 ILE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 54 LEU Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CJ residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 31 LEU Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 31 LEU Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C1 residue 76 LEU Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C5 residue 31 LEU Chi-restraints excluded: chain C5 residue 67 SER Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C6 residue 68 PHE Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 31 LEU Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DC residue 89 ILE Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 31 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 68 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DP residue 76 LEU Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 31 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 0.0070 chunk 1566 optimal weight: 0.0370 chunk 343 optimal weight: 9.9990 chunk 1021 optimal weight: 6.9990 chunk 429 optimal weight: 5.9990 chunk 1741 optimal weight: 20.0000 chunk 1445 optimal weight: 6.9990 chunk 806 optimal weight: 6.9990 chunk 144 optimal weight: 20.0000 chunk 576 optimal weight: 4.9990 chunk 914 optimal weight: 10.0000 overall best weight: 3.6082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 60 ASN Y 56 HIS Y 60 ASN h 56 HIS h 60 ASN r 60 ASN AH 60 ASN AJ 56 HIS A6 60 ASN A 56 HIS A 60 ASN BV 56 HIS BV 60 ASN BW 60 ASN CO 56 HIS CO 60 ASN CS 56 HIS CS 60 ASN DA 60 ASN DE 60 ASN DO 56 HIS DO 60 ASN DR 56 HIS DR 60 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.2744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 140200 Z= 0.265 Angle : 0.745 15.825 191800 Z= 0.363 Chirality : 0.045 0.203 25200 Planarity : 0.006 0.068 23000 Dihedral : 4.262 19.443 19000 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.32 % Favored : 94.68 % Rotamer: Outliers : 4.30 % Allowed : 18.59 % 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: 3.25 (0.06), residues: 18400 helix: 3.20 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.40 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBJ 56 PHE 0.019 0.001 PHECW 66 TYR 0.014 0.001 TYRAJ 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 2713 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 645 poor density : 2068 time to evaluate : 11.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.9133 (tpp) cc_final: 0.8732 (tpp) REVERT: B 95 LYS cc_start: 0.8960 (mmtt) cc_final: 0.8402 (tmtt) REVERT: C 68 PHE cc_start: 0.9532 (OUTLIER) cc_final: 0.9310 (t80) REVERT: C 95 LYS cc_start: 0.9087 (mmtt) cc_final: 0.8746 (tmtt) REVERT: D 62 MET cc_start: 0.9281 (mmm) cc_final: 0.9062 (mmp) REVERT: D 68 PHE cc_start: 0.9484 (OUTLIER) cc_final: 0.9203 (t80) REVERT: D 95 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8636 (tmtt) REVERT: E 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9088 (t80) REVERT: E 95 LYS cc_start: 0.9027 (mmtt) cc_final: 0.8423 (tmtt) REVERT: F 8 PHE cc_start: 0.7910 (t80) cc_final: 0.7671 (t80) REVERT: F 69 PHE cc_start: 0.9512 (OUTLIER) cc_final: 0.8776 (t80) REVERT: F 95 LYS cc_start: 0.8880 (mmtt) cc_final: 0.8296 (tmtt) REVERT: G 31 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9108 (mm) REVERT: G 68 PHE cc_start: 0.9489 (OUTLIER) cc_final: 0.9230 (t80) REVERT: G 93 MET cc_start: 0.9202 (tpp) cc_final: 0.8946 (tpp) REVERT: G 95 LYS cc_start: 0.9021 (mmtt) cc_final: 0.8386 (tmtt) REVERT: H 68 PHE cc_start: 0.9452 (OUTLIER) cc_final: 0.9228 (t80) REVERT: H 95 LYS cc_start: 0.8927 (mmtt) cc_final: 0.8191 (tmtt) REVERT: I 31 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8944 (mm) REVERT: J 68 PHE cc_start: 0.9465 (OUTLIER) cc_final: 0.9079 (t80) REVERT: J 93 MET cc_start: 0.9224 (mmm) cc_final: 0.8817 (tpp) REVERT: K 31 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8934 (mm) REVERT: L 31 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.9005 (mm) REVERT: L 68 PHE cc_start: 0.9418 (OUTLIER) cc_final: 0.9144 (t80) REVERT: M 31 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.9002 (mm) REVERT: M 68 PHE cc_start: 0.9519 (OUTLIER) cc_final: 0.9234 (t80) REVERT: N 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9229 (t80) REVERT: O 5 THR cc_start: 0.7686 (t) cc_final: 0.7447 (t) REVERT: P 8 PHE cc_start: 0.7974 (t80) cc_final: 0.7676 (t80) REVERT: Q 62 MET cc_start: 0.9244 (mmm) cc_final: 0.8975 (mmm) REVERT: Q 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9254 (t80) REVERT: R 31 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8901 (mm) REVERT: R 68 PHE cc_start: 0.9490 (m-80) cc_final: 0.9262 (t80) REVERT: S 31 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8899 (mm) REVERT: S 68 PHE cc_start: 0.9452 (OUTLIER) cc_final: 0.9197 (t80) REVERT: T 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9200 (t80) REVERT: T 93 MET cc_start: 0.9104 (tpp) cc_final: 0.8625 (tpp) REVERT: U 68 PHE cc_start: 0.9478 (m-80) cc_final: 0.9121 (t80) REVERT: U 69 PHE cc_start: 0.9548 (OUTLIER) cc_final: 0.8397 (t80) REVERT: U 73 TYR cc_start: 0.9256 (m-80) cc_final: 0.7980 (m-80) REVERT: U 93 MET cc_start: 0.9235 (mmm) cc_final: 0.8985 (tpp) REVERT: V 68 PHE cc_start: 0.9472 (OUTLIER) cc_final: 0.9222 (t80) REVERT: V 93 MET cc_start: 0.9129 (tpp) cc_final: 0.8702 (tpp) REVERT: W 68 PHE cc_start: 0.9462 (m-80) cc_final: 0.9083 (t80) REVERT: W 93 MET cc_start: 0.9210 (tpp) cc_final: 0.8744 (tpp) REVERT: W 95 LYS cc_start: 0.8858 (mmmt) cc_final: 0.8617 (mmmt) REVERT: X 31 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9035 (mm) REVERT: Y 31 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8889 (mm) REVERT: Y 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9209 (t80) REVERT: Y 93 MET cc_start: 0.9168 (tpp) cc_final: 0.8687 (tpp) REVERT: Z 8 PHE cc_start: 0.7949 (t80) cc_final: 0.7634 (t80) REVERT: 0 31 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8849 (mm) REVERT: 0 68 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.9142 (t80) REVERT: 0 93 MET cc_start: 0.9104 (tpp) cc_final: 0.8782 (tpp) REVERT: 1 8 PHE cc_start: 0.7909 (t80) cc_final: 0.7614 (t80) REVERT: 1 69 PHE cc_start: 0.9518 (OUTLIER) cc_final: 0.9014 (t80) REVERT: 1 95 LYS cc_start: 0.8890 (mmmt) cc_final: 0.8546 (mmmt) REVERT: 2 68 PHE cc_start: 0.9452 (OUTLIER) cc_final: 0.9192 (t80) REVERT: 2 93 MET cc_start: 0.9194 (tpp) cc_final: 0.8906 (tpp) REVERT: 3 68 PHE cc_start: 0.9436 (OUTLIER) cc_final: 0.9113 (t80) REVERT: 3 93 MET cc_start: 0.9201 (mmm) cc_final: 0.8948 (tpp) REVERT: 4 31 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8929 (mm) REVERT: 4 93 MET cc_start: 0.9190 (tpp) cc_final: 0.8795 (tpp) REVERT: 4 95 LYS cc_start: 0.8843 (mmmt) cc_final: 0.8574 (mmmt) REVERT: 5 31 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.9002 (mm) REVERT: 5 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9235 (t80) REVERT: 6 5 THR cc_start: 0.7227 (OUTLIER) cc_final: 0.6965 (t) REVERT: 6 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9074 (t80) REVERT: 6 93 MET cc_start: 0.9136 (tpp) cc_final: 0.8657 (tpp) REVERT: 7 62 MET cc_start: 0.9266 (mmp) cc_final: 0.8900 (mmp) REVERT: 8 68 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.9194 (t80) REVERT: 8 93 MET cc_start: 0.9265 (mmm) cc_final: 0.8868 (mpp) REVERT: 9 31 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8916 (mm) REVERT: 9 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9141 (t80) REVERT: 9 93 MET cc_start: 0.9119 (tpp) cc_final: 0.8761 (tpp) REVERT: a 68 PHE cc_start: 0.9446 (OUTLIER) cc_final: 0.9216 (t80) REVERT: a 93 MET cc_start: 0.9086 (tpp) cc_final: 0.8695 (mpp) REVERT: a 94 GLU cc_start: 0.7268 (pm20) cc_final: 0.5343 (pm20) REVERT: b 8 PHE cc_start: 0.8040 (t80) cc_final: 0.7806 (t80) REVERT: b 95 LYS cc_start: 0.8820 (mmmt) cc_final: 0.8565 (mmmt) REVERT: c 31 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8962 (mm) REVERT: c 68 PHE cc_start: 0.9502 (OUTLIER) cc_final: 0.9208 (t80) REVERT: c 95 LYS cc_start: 0.8735 (mmmt) cc_final: 0.8472 (mmmt) REVERT: d 93 MET cc_start: 0.9220 (tpp) cc_final: 0.8736 (tpp) REVERT: e 8 PHE cc_start: 0.8270 (t80) cc_final: 0.7986 (t80) REVERT: e 68 PHE cc_start: 0.9477 (OUTLIER) cc_final: 0.9158 (t80) REVERT: e 93 MET cc_start: 0.9043 (tpp) cc_final: 0.8754 (tpp) REVERT: f 31 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8895 (mm) REVERT: f 62 MET cc_start: 0.9358 (mmp) cc_final: 0.9022 (mmp) REVERT: f 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9069 (t80) REVERT: g 8 PHE cc_start: 0.7753 (t80) cc_final: 0.7483 (t80) REVERT: g 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.9027 (mm) REVERT: g 68 PHE cc_start: 0.9382 (m-80) cc_final: 0.9032 (t80) REVERT: g 93 MET cc_start: 0.9093 (tpp) cc_final: 0.8689 (tpp) REVERT: h 93 MET cc_start: 0.9284 (tpp) cc_final: 0.8806 (tpp) REVERT: i 31 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8959 (mm) REVERT: i 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8663 (mpp) REVERT: j 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8932 (mm) REVERT: j 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8699 (tpp) REVERT: k 31 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.9034 (mm) REVERT: k 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9107 (t80) REVERT: k 93 MET cc_start: 0.9030 (tpp) cc_final: 0.8676 (tpp) REVERT: m 31 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8989 (mm) REVERT: m 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9144 (t80) REVERT: n 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9065 (t80) REVERT: n 93 MET cc_start: 0.9194 (mmm) cc_final: 0.8845 (tpp) REVERT: o 8 PHE cc_start: 0.8000 (t80) cc_final: 0.7754 (t80) REVERT: o 31 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.9014 (mm) REVERT: o 93 MET cc_start: 0.9309 (mmm) cc_final: 0.8880 (tpp) REVERT: p 68 PHE cc_start: 0.9375 (OUTLIER) cc_final: 0.9040 (t80) REVERT: q 8 PHE cc_start: 0.7889 (t80) cc_final: 0.7609 (t80) REVERT: q 68 PHE cc_start: 0.9341 (m-80) cc_final: 0.9007 (t80) REVERT: q 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8698 (tpp) REVERT: s 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9106 (t80) REVERT: s 69 PHE cc_start: 0.9566 (OUTLIER) cc_final: 0.8714 (t80) REVERT: s 93 MET cc_start: 0.9020 (tpp) cc_final: 0.8748 (tpp) REVERT: t 68 PHE cc_start: 0.9387 (m-80) cc_final: 0.9151 (t80) REVERT: t 93 MET cc_start: 0.9166 (mmm) cc_final: 0.8927 (tpp) REVERT: u 31 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.9036 (mm) REVERT: u 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8606 (mmmt) REVERT: v 8 PHE cc_start: 0.7826 (t80) cc_final: 0.7606 (t80) REVERT: v 68 PHE cc_start: 0.9366 (m-80) cc_final: 0.9021 (t80) REVERT: w 31 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8965 (mm) REVERT: w 62 MET cc_start: 0.9349 (mmm) cc_final: 0.9133 (mmp) REVERT: w 68 PHE cc_start: 0.9412 (OUTLIER) cc_final: 0.9185 (t80) REVERT: w 93 MET cc_start: 0.9116 (tpp) cc_final: 0.8874 (tpp) REVERT: x 68 PHE cc_start: 0.9334 (OUTLIER) cc_final: 0.9038 (t80) REVERT: x 69 PHE cc_start: 0.9523 (OUTLIER) cc_final: 0.8912 (t80) REVERT: x 93 MET cc_start: 0.8965 (tpp) cc_final: 0.8320 (mpp) REVERT: x 95 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8447 (mmmt) REVERT: y 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9116 (t80) REVERT: y 93 MET cc_start: 0.9061 (tpp) cc_final: 0.8755 (tpp) REVERT: z 31 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.8990 (mm) REVERT: AA 5 THR cc_start: 0.7653 (OUTLIER) cc_final: 0.7254 (t) REVERT: AA 68 PHE cc_start: 0.9387 (m-80) cc_final: 0.9019 (t80) REVERT: AA 95 LYS cc_start: 0.8872 (mmmt) cc_final: 0.8634 (mmmt) REVERT: AC 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9043 (t80) REVERT: AC 93 MET cc_start: 0.9105 (tpp) cc_final: 0.8628 (mpp) REVERT: AC 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8451 (mmmt) REVERT: AD 8 PHE cc_start: 0.7887 (t80) cc_final: 0.7665 (t80) REVERT: AD 31 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8988 (mm) REVERT: AD 62 MET cc_start: 0.9261 (mmp) cc_final: 0.8910 (mmm) REVERT: AD 68 PHE cc_start: 0.9426 (OUTLIER) cc_final: 0.9204 (t80) REVERT: AD 93 MET cc_start: 0.9293 (mmm) cc_final: 0.9083 (mmm) REVERT: AD 95 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8447 (mmmt) REVERT: AE 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9040 (t80) REVERT: AE 93 MET cc_start: 0.9181 (mmm) cc_final: 0.8821 (mpp) REVERT: AE 95 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8500 (mmmt) REVERT: AF 8 PHE cc_start: 0.8073 (t80) cc_final: 0.7817 (t80) REVERT: AF 68 PHE cc_start: 0.9413 (m-80) cc_final: 0.9074 (t80) REVERT: AF 93 MET cc_start: 0.9280 (mmm) cc_final: 0.8908 (tpp) REVERT: AF 95 LYS cc_start: 0.8746 (mmmt) cc_final: 0.8544 (mmmt) REVERT: AG 31 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8889 (mm) REVERT: AG 68 PHE cc_start: 0.9299 (OUTLIER) cc_final: 0.9078 (t80) REVERT: AH 68 PHE cc_start: 0.9304 (OUTLIER) cc_final: 0.8906 (t80) REVERT: AI 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9090 (t80) REVERT: AI 93 MET cc_start: 0.9131 (tpp) cc_final: 0.8863 (tpp) REVERT: AJ 68 PHE cc_start: 0.9401 (OUTLIER) cc_final: 0.9042 (t80) REVERT: AK 31 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8897 (mm) REVERT: AK 68 PHE cc_start: 0.9351 (m-80) cc_final: 0.9104 (t80) REVERT: AK 93 MET cc_start: 0.9233 (mmm) cc_final: 0.8966 (tpp) REVERT: AL 31 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.9002 (mm) REVERT: AL 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9107 (t80) REVERT: AL 93 MET cc_start: 0.9193 (tpp) cc_final: 0.8658 (tpp) REVERT: AM 8 PHE cc_start: 0.7954 (t80) cc_final: 0.7715 (t80) REVERT: AM 31 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8972 (mm) REVERT: AN 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9117 (t80) REVERT: AN 93 MET cc_start: 0.9258 (tpp) cc_final: 0.8832 (tpp) REVERT: AP 8 PHE cc_start: 0.8032 (t80) cc_final: 0.7724 (t80) REVERT: AP 69 PHE cc_start: 0.9554 (OUTLIER) cc_final: 0.8818 (t80) REVERT: AQ 31 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.9005 (mm) REVERT: AQ 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9184 (t80) REVERT: AQ 93 MET cc_start: 0.9299 (tpp) cc_final: 0.8848 (tpp) REVERT: AR 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7455 (t80) REVERT: AR 68 PHE cc_start: 0.9345 (OUTLIER) cc_final: 0.9039 (t80) REVERT: AR 69 PHE cc_start: 0.9523 (OUTLIER) cc_final: 0.8879 (t80) REVERT: AR 95 LYS cc_start: 0.8979 (mmmt) cc_final: 0.8752 (mmmt) REVERT: AS 31 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8935 (mm) REVERT: AS 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.8956 (t80) REVERT: AT 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8943 (mm) REVERT: AT 68 PHE cc_start: 0.9310 (OUTLIER) cc_final: 0.9037 (t80) REVERT: AV 31 LEU cc_start: 0.9315 (OUTLIER) cc_final: 0.9061 (mm) REVERT: AV 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9128 (t80) REVERT: AV 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8674 (tpp) REVERT: AW 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9085 (t80) REVERT: AW 93 MET cc_start: 0.9377 (mmm) cc_final: 0.8985 (tpp) REVERT: AW 95 LYS cc_start: 0.8942 (mmmt) cc_final: 0.8654 (mmmt) REVERT: AY 8 PHE cc_start: 0.7645 (t80) cc_final: 0.7377 (t80) REVERT: AY 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9057 (t80) REVERT: AY 93 MET cc_start: 0.9067 (tpp) cc_final: 0.8584 (tpp) REVERT: AZ 8 PHE cc_start: 0.7814 (t80) cc_final: 0.7517 (t80) REVERT: AZ 68 PHE cc_start: 0.9396 (m-80) cc_final: 0.9085 (t80) REVERT: AZ 93 MET cc_start: 0.8768 (tpp) cc_final: 0.8568 (tpp) REVERT: A0 31 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8947 (mm) REVERT: A0 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9147 (t80) REVERT: A0 93 MET cc_start: 0.9137 (tpp) cc_final: 0.8804 (tpp) REVERT: A0 95 LYS cc_start: 0.8871 (mmmt) cc_final: 0.8577 (mmmt) REVERT: A1 68 PHE cc_start: 0.9375 (m-80) cc_final: 0.9167 (t80) REVERT: A1 95 LYS cc_start: 0.8804 (mmmt) cc_final: 0.8595 (mmmt) REVERT: A2 31 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8917 (mm) REVERT: A2 93 MET cc_start: 0.9006 (tpp) cc_final: 0.8640 (tpp) REVERT: A3 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9096 (t80) REVERT: A3 95 LYS cc_start: 0.8899 (mmmt) cc_final: 0.8660 (mmmt) REVERT: A4 69 PHE cc_start: 0.9495 (OUTLIER) cc_final: 0.8670 (t80) REVERT: A4 93 MET cc_start: 0.8983 (tpp) cc_final: 0.8554 (tpp) REVERT: A4 95 LYS cc_start: 0.8534 (mmmt) cc_final: 0.8320 (mmmt) REVERT: A5 62 MET cc_start: 0.9405 (mmm) cc_final: 0.9181 (mmp) REVERT: A5 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9119 (t80) REVERT: A5 93 MET cc_start: 0.9016 (tpp) cc_final: 0.8692 (tpp) REVERT: A5 95 LYS cc_start: 0.8968 (mmtt) cc_final: 0.8695 (mmtt) REVERT: A6 31 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8960 (mm) REVERT: A6 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.8986 (t80) REVERT: A7 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9102 (t80) REVERT: A8 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9099 (t80) REVERT: A8 93 MET cc_start: 0.9139 (tpp) cc_final: 0.8715 (tpp) REVERT: A8 95 LYS cc_start: 0.8805 (mmmt) cc_final: 0.8461 (mmmt) REVERT: A9 26 LEU cc_start: 0.9460 (mt) cc_final: 0.9236 (mp) REVERT: A9 31 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8958 (mm) REVERT: A9 93 MET cc_start: 0.9169 (tpp) cc_final: 0.8678 (tpp) REVERT: BA 31 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9033 (mm) REVERT: BA 62 MET cc_start: 0.9171 (mmp) cc_final: 0.8874 (mmp) REVERT: BB 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9158 (t80) REVERT: BC 31 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.9017 (mm) REVERT: BC 69 PHE cc_start: 0.9519 (OUTLIER) cc_final: 0.8800 (t80) REVERT: A 31 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8966 (mm) REVERT: A 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.8996 (t80) REVERT: A 93 MET cc_start: 0.8902 (tpp) cc_final: 0.8445 (mpp) REVERT: BD 93 MET cc_start: 0.9211 (tpp) cc_final: 0.8728 (tpp) REVERT: BE 31 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8913 (mm) REVERT: BE 93 MET cc_start: 0.8966 (mmm) cc_final: 0.8614 (tpp) REVERT: BE 95 LYS cc_start: 0.8797 (mmmt) cc_final: 0.8553 (mmmt) REVERT: BF 31 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8998 (mm) REVERT: BF 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.9103 (t80) REVERT: BF 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8493 (mpp) REVERT: BG 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9128 (t80) REVERT: BG 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8745 (tpp) REVERT: BH 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.8999 (t80) REVERT: BH 93 MET cc_start: 0.9266 (mmm) cc_final: 0.8881 (tpp) REVERT: BI 68 PHE cc_start: 0.9356 (m-80) cc_final: 0.9153 (t80) REVERT: BI 94 GLU cc_start: 0.8543 (pm20) cc_final: 0.8268 (pm20) REVERT: BK 31 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8908 (mm) REVERT: BK 68 PHE cc_start: 0.9374 (m-80) cc_final: 0.9173 (t80) REVERT: BK 69 PHE cc_start: 0.9537 (OUTLIER) cc_final: 0.8859 (t80) REVERT: BK 93 MET cc_start: 0.8977 (tpp) cc_final: 0.8631 (tpp) REVERT: BM 68 PHE cc_start: 0.9399 (OUTLIER) cc_final: 0.9141 (t80) REVERT: BN 31 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8960 (mm) REVERT: BN 68 PHE cc_start: 0.9412 (OUTLIER) cc_final: 0.8860 (t80) REVERT: BO 68 PHE cc_start: 0.9382 (OUTLIER) cc_final: 0.9109 (t80) REVERT: BP 8 PHE cc_start: 0.7829 (t80) cc_final: 0.7597 (t80) REVERT: BP 69 PHE cc_start: 0.9508 (OUTLIER) cc_final: 0.8710 (t80) REVERT: BP 95 LYS cc_start: 0.8601 (mmmt) cc_final: 0.8358 (mmmt) REVERT: BQ 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8987 (mm) REVERT: BQ 62 MET cc_start: 0.9326 (mmm) cc_final: 0.9069 (mmp) REVERT: BQ 68 PHE cc_start: 0.9388 (OUTLIER) cc_final: 0.9155 (t80) REVERT: BQ 93 MET cc_start: 0.8883 (tpp) cc_final: 0.8444 (tpp) REVERT: BQ 95 LYS cc_start: 0.8675 (mmmt) cc_final: 0.8455 (mmmt) REVERT: BR 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9074 (t80) REVERT: BR 93 MET cc_start: 0.8641 (tpp) cc_final: 0.8192 (mpp) REVERT: BS 26 LEU cc_start: 0.9495 (mt) cc_final: 0.9285 (mp) REVERT: BS 44 ASN cc_start: 0.8971 (m110) cc_final: 0.8723 (p0) REVERT: BS 62 MET cc_start: 0.9351 (mmm) cc_final: 0.9126 (mmp) REVERT: BT 31 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.9023 (mm) REVERT: BT 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9156 (t80) REVERT: BU 8 PHE cc_start: 0.7935 (t80) cc_final: 0.7629 (t80) REVERT: BU 93 MET cc_start: 0.9208 (tpp) cc_final: 0.8769 (tpp) REVERT: BV 93 MET cc_start: 0.9140 (tpp) cc_final: 0.8770 (tpp) REVERT: BX 68 PHE cc_start: 0.9304 (t80) cc_final: 0.9095 (t80) REVERT: BY 31 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8970 (mm) REVERT: BY 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9131 (t80) REVERT: BY 93 MET cc_start: 0.9293 (tpp) cc_final: 0.8836 (tpp) REVERT: BZ 8 PHE cc_start: 0.7797 (t80) cc_final: 0.7581 (t80) REVERT: B0 31 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8980 (mm) REVERT: B0 95 LYS cc_start: 0.8771 (mmmt) cc_final: 0.8510 (mmmt) REVERT: B1 31 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.9025 (mm) REVERT: B1 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9026 (t80) REVERT: B1 69 PHE cc_start: 0.9554 (OUTLIER) cc_final: 0.8829 (t80) REVERT: B1 93 MET cc_start: 0.9127 (mmm) cc_final: 0.8791 (tpp) REVERT: B2 31 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.9041 (mm) REVERT: B2 62 MET cc_start: 0.9280 (mmm) cc_final: 0.9035 (mmp) REVERT: B2 68 PHE cc_start: 0.9382 (OUTLIER) cc_final: 0.9127 (t80) REVERT: B2 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8781 (mpp) REVERT: B4 69 PHE cc_start: 0.9481 (OUTLIER) cc_final: 0.8767 (t80) REVERT: B4 93 MET cc_start: 0.9085 (tpp) cc_final: 0.8484 (mpp) REVERT: B6 68 PHE cc_start: 0.9323 (OUTLIER) cc_final: 0.9039 (t80) REVERT: B7 68 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9004 (t80) REVERT: B8 31 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.9102 (mm) REVERT: B8 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9123 (t80) REVERT: B8 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8555 (tpp) REVERT: B9 68 PHE cc_start: 0.9354 (m-80) cc_final: 0.8954 (t80) REVERT: B9 69 PHE cc_start: 0.9561 (OUTLIER) cc_final: 0.8863 (t80) REVERT: B9 95 LYS cc_start: 0.8780 (mmmt) cc_final: 0.8527 (mmmt) REVERT: CA 31 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8999 (mm) REVERT: CA 62 MET cc_start: 0.9437 (mmm) cc_final: 0.9224 (mmp) REVERT: CB 44 ASN cc_start: 0.9122 (m110) cc_final: 0.8858 (p0) REVERT: CB 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9114 (t80) REVERT: CB 73 TYR cc_start: 0.9424 (m-80) cc_final: 0.9134 (m-80) REVERT: CB 93 MET cc_start: 0.9189 (tpp) cc_final: 0.8731 (tpp) REVERT: CC 31 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9020 (mm) REVERT: CC 68 PHE cc_start: 0.9394 (m-80) cc_final: 0.9120 (t80) REVERT: CC 93 MET cc_start: 0.9150 (tpp) cc_final: 0.8758 (tpp) REVERT: CD 44 ASN cc_start: 0.9026 (m110) cc_final: 0.8787 (p0) REVERT: CD 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9066 (t80) REVERT: CD 69 PHE cc_start: 0.9553 (OUTLIER) cc_final: 0.8807 (t80) REVERT: CE 68 PHE cc_start: 0.9338 (m-80) cc_final: 0.9061 (t80) REVERT: CG 68 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.9002 (t80) REVERT: CI 31 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8972 (mm) REVERT: CI 68 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9148 (t80) REVERT: CJ 31 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.9003 (mm) REVERT: CJ 93 MET cc_start: 0.9309 (mmm) cc_final: 0.9000 (tpp) REVERT: CK 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.9109 (t80) REVERT: CK 93 MET cc_start: 0.9038 (tpp) cc_final: 0.8638 (tpp) REVERT: CL 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9116 (t80) REVERT: CL 93 MET cc_start: 0.9092 (tpp) cc_final: 0.8763 (tpp) REVERT: CM 31 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8944 (mm) REVERT: CM 69 PHE cc_start: 0.9487 (OUTLIER) cc_final: 0.8727 (t80) REVERT: CM 93 MET cc_start: 0.9083 (tpp) cc_final: 0.8678 (tpp) REVERT: CN 31 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.9015 (mm) REVERT: CN 62 MET cc_start: 0.9317 (mmp) cc_final: 0.9102 (mmp) REVERT: CO 31 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.9008 (mm) REVERT: CO 68 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.9015 (t80) REVERT: CO 95 LYS cc_start: 0.8750 (mmmt) cc_final: 0.8533 (mmmt) REVERT: CP 31 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.9019 (mm) REVERT: CP 62 MET cc_start: 0.9275 (mmp) cc_final: 0.9026 (mmp) REVERT: CP 68 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.9154 (t80) REVERT: CQ 8 PHE cc_start: 0.7727 (t80) cc_final: 0.7476 (t80) REVERT: CQ 31 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8854 (mm) REVERT: CQ 68 PHE cc_start: 0.9345 (OUTLIER) cc_final: 0.9062 (t80) REVERT: CQ 95 LYS cc_start: 0.8884 (mmmt) cc_final: 0.8644 (mmmt) REVERT: CR 8 PHE cc_start: 0.7844 (t80) cc_final: 0.7613 (t80) REVERT: CR 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9148 (t80) REVERT: CR 95 LYS cc_start: 0.8774 (mmmt) cc_final: 0.8536 (mmmt) REVERT: CS 31 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.9022 (mm) REVERT: CS 68 PHE cc_start: 0.9307 (OUTLIER) cc_final: 0.9014 (t80) REVERT: CS 93 MET cc_start: 0.9142 (mmm) cc_final: 0.8831 (mpp) REVERT: CT 93 MET cc_start: 0.9042 (tpp) cc_final: 0.8734 (tpp) REVERT: CT 95 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8338 (mmmt) REVERT: CU 31 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8999 (mm) REVERT: CU 62 MET cc_start: 0.9202 (mmp) cc_final: 0.8866 (mmp) REVERT: CU 69 PHE cc_start: 0.9553 (OUTLIER) cc_final: 0.8488 (t80) REVERT: CU 73 TYR cc_start: 0.9320 (m-10) cc_final: 0.8456 (m-80) REVERT: CU 93 MET cc_start: 0.9021 (mmm) cc_final: 0.8730 (tpp) REVERT: CV 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9094 (t80) REVERT: CV 73 TYR cc_start: 0.9345 (m-10) cc_final: 0.9068 (m-80) REVERT: CW 31 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8939 (mm) REVERT: CW 95 LYS cc_start: 0.8836 (mmmt) cc_final: 0.8582 (mmmt) REVERT: CX 31 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8916 (mm) REVERT: CX 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8505 (tpp) REVERT: CY 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9064 (t80) REVERT: CZ 31 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.9024 (mm) REVERT: CZ 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9133 (t80) REVERT: C0 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9102 (t80) REVERT: C0 93 MET cc_start: 0.9162 (tpp) cc_final: 0.8724 (tpp) REVERT: C2 5 THR cc_start: 0.7749 (t) cc_final: 0.7490 (t) REVERT: C2 31 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9082 (mm) REVERT: C2 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9148 (t80) REVERT: C3 8 PHE cc_start: 0.7667 (t80) cc_final: 0.7426 (t80) REVERT: C3 44 ASN cc_start: 0.9084 (m110) cc_final: 0.8833 (p0) REVERT: C4 93 MET cc_start: 0.9206 (tpp) cc_final: 0.8786 (tpp) REVERT: C5 31 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8958 (mm) REVERT: C5 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9010 (t80) REVERT: C6 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8975 (mm) REVERT: C7 31 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8956 (mm) REVERT: C7 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.9012 (t80) REVERT: C7 93 MET cc_start: 0.8852 (tpp) cc_final: 0.8517 (mpp) REVERT: C8 31 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.9043 (mm) REVERT: C8 69 PHE cc_start: 0.9460 (OUTLIER) cc_final: 0.8706 (t80) REVERT: C8 95 LYS cc_start: 0.8489 (mmmt) cc_final: 0.8137 (mmmt) REVERT: C9 31 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.9002 (mm) REVERT: C9 62 MET cc_start: 0.9386 (mmm) cc_final: 0.9151 (mmp) REVERT: DA 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.9113 (t80) REVERT: DA 95 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8340 (mmmt) REVERT: DB 31 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9031 (mm) REVERT: DC 31 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9065 (mm) REVERT: DC 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9074 (t80) REVERT: DC 93 MET cc_start: 0.8854 (tpp) cc_final: 0.8257 (mpp) REVERT: DD 95 LYS cc_start: 0.8776 (mmmt) cc_final: 0.8523 (mmmt) REVERT: DE 31 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9018 (mm) REVERT: DE 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9087 (t80) REVERT: DF 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9129 (t80) REVERT: DF 93 MET cc_start: 0.9118 (tpp) cc_final: 0.8667 (tpp) REVERT: DG 31 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9031 (mm) REVERT: DG 68 PHE cc_start: 0.9382 (OUTLIER) cc_final: 0.9149 (t80) REVERT: DG 69 PHE cc_start: 0.9531 (OUTLIER) cc_final: 0.8907 (t80) REVERT: DG 93 MET cc_start: 0.9083 (tpp) cc_final: 0.8817 (tpp) REVERT: DH 93 MET cc_start: 0.9258 (tpp) cc_final: 0.8796 (tpp) REVERT: DJ 93 MET cc_start: 0.9238 (tpp) cc_final: 0.8906 (tpp) REVERT: DK 31 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8998 (mm) REVERT: DK 68 PHE cc_start: 0.9333 (OUTLIER) cc_final: 0.9128 (t80) REVERT: DL 44 ASN cc_start: 0.8977 (m110) cc_final: 0.8754 (p0) REVERT: DL 68 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9073 (t80) REVERT: DM 31 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8933 (mm) REVERT: DM 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9122 (t80) REVERT: DN 31 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9051 (mm) REVERT: DN 69 PHE cc_start: 0.9551 (OUTLIER) cc_final: 0.8824 (t80) REVERT: DO 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9164 (t80) REVERT: DP 31 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.9010 (mm) REVERT: DP 68 PHE cc_start: 0.9389 (m-80) cc_final: 0.9149 (t80) REVERT: DP 93 MET cc_start: 0.9216 (tpp) cc_final: 0.8682 (tpp) REVERT: DR 31 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.9025 (mm) REVERT: DR 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9084 (t80) REVERT: DS 8 PHE cc_start: 0.7950 (t80) cc_final: 0.7682 (t80) REVERT: DS 31 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8926 (mm) REVERT: DS 95 LYS cc_start: 0.8718 (mmmt) cc_final: 0.8476 (mmmt) REVERT: DT 68 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.9140 (t80) REVERT: DU 8 PHE cc_start: 0.7814 (t80) cc_final: 0.7599 (t80) REVERT: DU 69 PHE cc_start: 0.9459 (OUTLIER) cc_final: 0.8814 (t80) REVERT: DV 62 MET cc_start: 0.9309 (mmm) cc_final: 0.9017 (mmp) REVERT: DV 68 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.9155 (t80) REVERT: DW 62 MET cc_start: 0.9332 (mmp) cc_final: 0.9089 (mmt) REVERT: DW 93 MET cc_start: 0.9068 (tpp) cc_final: 0.8628 (tpp) REVERT: DY 44 ASN cc_start: 0.9111 (m110) cc_final: 0.8899 (p0) REVERT: DY 69 PHE cc_start: 0.9441 (OUTLIER) cc_final: 0.8819 (t80) REVERT: DY 95 LYS cc_start: 0.8784 (mmmt) cc_final: 0.8531 (mmmt) REVERT: DZ 69 PHE cc_start: 0.9432 (OUTLIER) cc_final: 0.8794 (t80) REVERT: DZ 93 MET cc_start: 0.9248 (tpp) cc_final: 0.8773 (tpp) REVERT: DZ 95 LYS cc_start: 0.8839 (mmmt) cc_final: 0.8506 (mmmt) REVERT: D1 93 MET cc_start: 0.9162 (tpp) cc_final: 0.8565 (mpp) REVERT: D2 69 PHE cc_start: 0.9424 (OUTLIER) cc_final: 0.8733 (t80) REVERT: D2 93 MET cc_start: 0.9241 (mmm) cc_final: 0.9007 (mmm) REVERT: D3 95 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8486 (mmmt) outliers start: 645 outliers final: 232 residues processed: 2485 average time/residue: 1.1061 time to fit residues: 4848.6528 Evaluate side-chains 2454 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 2013 time to evaluate : 11.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 67 SER Chi-restraints excluded: chain M residue 68 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 68 PHE Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 68 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 31 LEU Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 31 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 67 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 68 PHE Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 31 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain w residue 76 LEU Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 31 LEU Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AA residue 76 LEU Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 67 SER Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 31 LEU Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 68 PHE Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 31 LEU Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 68 PHE Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 31 LEU Chi-restraints excluded: chain A2 residue 68 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 31 LEU Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 34 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain BC residue 68 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 31 LEU Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 31 LEU Chi-restraints excluded: chain BK residue 67 SER Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 68 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 68 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B8 residue 68 PHE Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 18 LEU Chi-restraints excluded: chain CA residue 31 LEU Chi-restraints excluded: chain CA residue 76 LEU Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 31 LEU Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 5 THR Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CD residue 89 ILE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CJ residue 31 LEU Chi-restraints excluded: chain CJ residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 31 LEU Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 31 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 31 LEU Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C5 residue 31 LEU Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 31 LEU Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DC residue 89 ILE Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DI residue 94 GLU Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 31 LEU Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 18 LEU Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 9.9990 chunk 196 optimal weight: 3.9990 chunk 992 optimal weight: 6.9990 chunk 1271 optimal weight: 1.9990 chunk 985 optimal weight: 3.9990 chunk 1466 optimal weight: 5.9990 chunk 972 optimal weight: 20.0000 chunk 1734 optimal weight: 5.9990 chunk 1085 optimal weight: 5.9990 chunk 1057 optimal weight: 30.0000 chunk 800 optimal weight: 10.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Y 60 ASN h 60 ASN AJ 56 HIS AJ 60 ASN AL 44 ASN A 60 ASN BV 60 ASN CE 44 ASN CO 60 ASN CS 60 ASN C2 44 ASN DJ 44 ASN DO 60 ASN DP 44 ASN DR 60 ASN DW 44 ASN DZ 44 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8713 moved from start: 0.2833 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= 0.290 Angle : 0.788 16.992 191800 Z= 0.381 Chirality : 0.046 0.294 25200 Planarity : 0.006 0.072 23000 Dihedral : 4.332 22.315 19000 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 11.25 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.05 % Favored : 94.93 % Rotamer: Outliers : 3.59 % Allowed : 19.27 % Favored : 77.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.21 (0.06), residues: 18400 helix: 3.19 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.50 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBV 56 PHE 0.019 0.001 PHEC5 66 TYR 0.015 0.001 TYRAJ 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 2608 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 539 poor density : 2069 time to evaluate : 11.328 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.9154 (tpp) cc_final: 0.8711 (tpp) REVERT: B 95 LYS cc_start: 0.9060 (mmtt) cc_final: 0.8437 (tmtt) REVERT: C 68 PHE cc_start: 0.9541 (OUTLIER) cc_final: 0.9329 (t80) REVERT: C 95 LYS cc_start: 0.9077 (mmtt) cc_final: 0.8745 (tmtt) REVERT: D 62 MET cc_start: 0.9279 (mmm) cc_final: 0.9066 (mmp) REVERT: D 68 PHE cc_start: 0.9491 (OUTLIER) cc_final: 0.9227 (t80) REVERT: D 95 LYS cc_start: 0.9161 (mmtt) cc_final: 0.8665 (tmtt) REVERT: E 68 PHE cc_start: 0.9486 (OUTLIER) cc_final: 0.9072 (t80) REVERT: E 95 LYS cc_start: 0.9120 (mmtt) cc_final: 0.8450 (tmtt) REVERT: F 8 PHE cc_start: 0.7947 (t80) cc_final: 0.7713 (t80) REVERT: F 95 LYS cc_start: 0.8901 (mmtt) cc_final: 0.8313 (tmtt) REVERT: G 31 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9116 (mm) REVERT: G 68 PHE cc_start: 0.9495 (OUTLIER) cc_final: 0.9244 (t80) REVERT: G 93 MET cc_start: 0.9206 (tpp) cc_final: 0.8988 (tpp) REVERT: G 95 LYS cc_start: 0.9046 (mmtt) cc_final: 0.8412 (tmtt) REVERT: H 68 PHE cc_start: 0.9464 (OUTLIER) cc_final: 0.9251 (t80) REVERT: H 95 LYS cc_start: 0.8938 (mmtt) cc_final: 0.8209 (tmtt) REVERT: I 31 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8985 (mm) REVERT: I 95 LYS cc_start: 0.8821 (mmmt) cc_final: 0.8551 (mmmt) REVERT: J 68 PHE cc_start: 0.9470 (OUTLIER) cc_final: 0.9081 (t80) REVERT: K 31 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8967 (mm) REVERT: L 31 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.9006 (mm) REVERT: L 68 PHE cc_start: 0.9423 (OUTLIER) cc_final: 0.9126 (t80) REVERT: M 31 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.9020 (mm) REVERT: M 68 PHE cc_start: 0.9515 (m-80) cc_final: 0.9235 (t80) REVERT: N 68 PHE cc_start: 0.9464 (OUTLIER) cc_final: 0.9222 (t80) REVERT: P 8 PHE cc_start: 0.7973 (t80) cc_final: 0.7699 (t80) REVERT: Q 62 MET cc_start: 0.9403 (mmm) cc_final: 0.9073 (mmm) REVERT: Q 68 PHE cc_start: 0.9474 (OUTLIER) cc_final: 0.9260 (t80) REVERT: R 31 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8929 (mm) REVERT: R 68 PHE cc_start: 0.9492 (m-80) cc_final: 0.9265 (t80) REVERT: S 31 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8940 (mm) REVERT: S 68 PHE cc_start: 0.9454 (OUTLIER) cc_final: 0.9202 (t80) REVERT: T 68 PHE cc_start: 0.9467 (OUTLIER) cc_final: 0.9205 (t80) REVERT: T 93 MET cc_start: 0.9138 (tpp) cc_final: 0.8675 (tpp) REVERT: U 68 PHE cc_start: 0.9482 (m-80) cc_final: 0.9152 (t80) REVERT: U 69 PHE cc_start: 0.9572 (OUTLIER) cc_final: 0.8465 (t80) REVERT: U 73 TYR cc_start: 0.9289 (m-80) cc_final: 0.8033 (m-80) REVERT: U 93 MET cc_start: 0.9228 (mmm) cc_final: 0.9000 (tpp) REVERT: V 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9213 (t80) REVERT: V 93 MET cc_start: 0.9252 (tpp) cc_final: 0.8779 (tpp) REVERT: W 68 PHE cc_start: 0.9468 (m-80) cc_final: 0.9097 (t80) REVERT: W 93 MET cc_start: 0.9200 (tpp) cc_final: 0.8723 (tpp) REVERT: W 95 LYS cc_start: 0.8800 (mmmt) cc_final: 0.8592 (mmmt) REVERT: X 31 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9073 (mm) REVERT: X 68 PHE cc_start: 0.9517 (t80) cc_final: 0.9131 (t80) REVERT: Y 31 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8909 (mm) REVERT: Y 68 PHE cc_start: 0.9469 (OUTLIER) cc_final: 0.9208 (t80) REVERT: Y 93 MET cc_start: 0.9142 (tpp) cc_final: 0.8677 (tpp) REVERT: Y 95 LYS cc_start: 0.8886 (mmmt) cc_final: 0.8659 (mmmt) REVERT: Z 8 PHE cc_start: 0.7998 (t80) cc_final: 0.7693 (t80) REVERT: 0 31 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8872 (mm) REVERT: 0 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9159 (t80) REVERT: 0 93 MET cc_start: 0.9115 (tpp) cc_final: 0.8801 (tpp) REVERT: 1 8 PHE cc_start: 0.7971 (t80) cc_final: 0.7665 (t80) REVERT: 1 69 PHE cc_start: 0.9554 (OUTLIER) cc_final: 0.9075 (t80) REVERT: 2 68 PHE cc_start: 0.9457 (OUTLIER) cc_final: 0.9197 (t80) REVERT: 2 93 MET cc_start: 0.9222 (tpp) cc_final: 0.8926 (tpp) REVERT: 3 68 PHE cc_start: 0.9431 (OUTLIER) cc_final: 0.9107 (t80) REVERT: 3 93 MET cc_start: 0.9240 (mmm) cc_final: 0.8927 (tpp) REVERT: 4 31 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8971 (mm) REVERT: 4 93 MET cc_start: 0.9263 (tpp) cc_final: 0.8836 (tpp) REVERT: 5 31 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9017 (mm) REVERT: 5 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9241 (t80) REVERT: 6 68 PHE cc_start: 0.9458 (m-80) cc_final: 0.9081 (t80) REVERT: 6 93 MET cc_start: 0.9131 (tpp) cc_final: 0.8660 (tpp) REVERT: 7 62 MET cc_start: 0.9272 (mmp) cc_final: 0.8971 (mmp) REVERT: 8 68 PHE cc_start: 0.9453 (OUTLIER) cc_final: 0.9201 (t80) REVERT: 9 31 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8917 (mm) REVERT: 9 68 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.9146 (t80) REVERT: 9 93 MET cc_start: 0.9173 (tpp) cc_final: 0.8872 (tpp) REVERT: a 68 PHE cc_start: 0.9450 (OUTLIER) cc_final: 0.9209 (t80) REVERT: a 93 MET cc_start: 0.9146 (tpp) cc_final: 0.8639 (mpp) REVERT: b 8 PHE cc_start: 0.8107 (t80) cc_final: 0.7859 (t80) REVERT: b 95 LYS cc_start: 0.8867 (mmmt) cc_final: 0.8386 (mmmt) REVERT: c 31 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8951 (mm) REVERT: c 68 PHE cc_start: 0.9491 (OUTLIER) cc_final: 0.9186 (t80) REVERT: c 93 MET cc_start: 0.8971 (tpp) cc_final: 0.8476 (tpp) REVERT: c 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8579 (mmmt) REVERT: d 93 MET cc_start: 0.9241 (tpp) cc_final: 0.8798 (tpp) REVERT: e 8 PHE cc_start: 0.8275 (t80) cc_final: 0.8030 (t80) REVERT: e 68 PHE cc_start: 0.9469 (OUTLIER) cc_final: 0.9154 (t80) REVERT: e 93 MET cc_start: 0.9107 (tpp) cc_final: 0.8813 (tpp) REVERT: f 31 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8925 (mm) REVERT: f 62 MET cc_start: 0.9349 (mmp) cc_final: 0.9010 (mmp) REVERT: f 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.9073 (t80) REVERT: f 95 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8533 (mmmt) REVERT: g 8 PHE cc_start: 0.7783 (t80) cc_final: 0.7515 (t80) REVERT: g 31 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9049 (mm) REVERT: g 62 MET cc_start: 0.9296 (mmm) cc_final: 0.9062 (mmp) REVERT: g 68 PHE cc_start: 0.9383 (m-80) cc_final: 0.9042 (t80) REVERT: g 93 MET cc_start: 0.9090 (tpp) cc_final: 0.8674 (tpp) REVERT: h 31 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8803 (mm) REVERT: h 93 MET cc_start: 0.9247 (tpp) cc_final: 0.8853 (tpp) REVERT: i 31 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.9012 (mm) REVERT: i 93 MET cc_start: 0.9177 (tpp) cc_final: 0.8894 (tpp) REVERT: j 31 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8972 (mm) REVERT: j 93 MET cc_start: 0.9173 (tpp) cc_final: 0.8714 (tpp) REVERT: k 31 LEU cc_start: 0.9276 (OUTLIER) cc_final: 0.9028 (mm) REVERT: k 68 PHE cc_start: 0.9371 (OUTLIER) cc_final: 0.9130 (t80) REVERT: k 93 MET cc_start: 0.9097 (tpp) cc_final: 0.8697 (tpp) REVERT: m 31 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.9014 (mm) REVERT: m 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9152 (t80) REVERT: m 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8568 (mmmt) REVERT: n 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9073 (t80) REVERT: n 93 MET cc_start: 0.9187 (mmm) cc_final: 0.8829 (tpp) REVERT: o 8 PHE cc_start: 0.8099 (t80) cc_final: 0.7846 (t80) REVERT: o 31 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.9042 (mm) REVERT: o 93 MET cc_start: 0.9316 (mmm) cc_final: 0.8879 (tpp) REVERT: p 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9126 (t80) REVERT: q 8 PHE cc_start: 0.7820 (t80) cc_final: 0.7568 (t80) REVERT: q 68 PHE cc_start: 0.9347 (m-80) cc_final: 0.9017 (t80) REVERT: q 93 MET cc_start: 0.9172 (tpp) cc_final: 0.8766 (tpp) REVERT: s 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9108 (t80) REVERT: s 93 MET cc_start: 0.9036 (tpp) cc_final: 0.8758 (tpp) REVERT: t 68 PHE cc_start: 0.9375 (m-80) cc_final: 0.9138 (t80) REVERT: u 31 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9068 (mm) REVERT: u 95 LYS cc_start: 0.8899 (mmmt) cc_final: 0.8647 (mmmt) REVERT: v 8 PHE cc_start: 0.7871 (t80) cc_final: 0.7658 (t80) REVERT: v 68 PHE cc_start: 0.9385 (m-80) cc_final: 0.9047 (t80) REVERT: w 31 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8988 (mm) REVERT: w 62 MET cc_start: 0.9364 (mmm) cc_final: 0.9148 (mmp) REVERT: w 68 PHE cc_start: 0.9415 (OUTLIER) cc_final: 0.9179 (t80) REVERT: w 93 MET cc_start: 0.9140 (tpp) cc_final: 0.8888 (tpp) REVERT: x 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9047 (t80) REVERT: x 69 PHE cc_start: 0.9577 (OUTLIER) cc_final: 0.8925 (t80) REVERT: x 93 MET cc_start: 0.8987 (tpp) cc_final: 0.8368 (mpp) REVERT: x 95 LYS cc_start: 0.8786 (mmmt) cc_final: 0.8572 (mmmt) REVERT: y 8 PHE cc_start: 0.8107 (t80) cc_final: 0.7905 (t80) REVERT: y 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9116 (t80) REVERT: z 31 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.9005 (mm) REVERT: z 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9116 (t80) REVERT: AA 68 PHE cc_start: 0.9400 (m-80) cc_final: 0.9028 (t80) REVERT: AC 68 PHE cc_start: 0.9386 (OUTLIER) cc_final: 0.9034 (t80) REVERT: AC 93 MET cc_start: 0.9125 (tpp) cc_final: 0.8624 (mpp) REVERT: AC 95 LYS cc_start: 0.8756 (mmmt) cc_final: 0.8541 (mmmt) REVERT: AD 8 PHE cc_start: 0.7901 (t80) cc_final: 0.7697 (t80) REVERT: AD 31 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.9020 (mm) REVERT: AD 68 PHE cc_start: 0.9409 (OUTLIER) cc_final: 0.9183 (t80) REVERT: AE 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9051 (t80) REVERT: AE 93 MET cc_start: 0.9254 (mmm) cc_final: 0.8839 (tpp) REVERT: AE 95 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8567 (mmmt) REVERT: AF 8 PHE cc_start: 0.8102 (t80) cc_final: 0.7852 (t80) REVERT: AF 68 PHE cc_start: 0.9402 (m-80) cc_final: 0.9130 (t80) REVERT: AG 31 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8924 (mm) REVERT: AG 68 PHE cc_start: 0.9301 (OUTLIER) cc_final: 0.9082 (t80) REVERT: AH 68 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.8913 (t80) REVERT: AI 68 PHE cc_start: 0.9383 (OUTLIER) cc_final: 0.9099 (t80) REVERT: AI 93 MET cc_start: 0.9141 (tpp) cc_final: 0.8852 (tpp) REVERT: AJ 68 PHE cc_start: 0.9399 (OUTLIER) cc_final: 0.9037 (t80) REVERT: AJ 93 MET cc_start: 0.8973 (tpp) cc_final: 0.8653 (tpp) REVERT: AK 31 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8914 (mm) REVERT: AK 68 PHE cc_start: 0.9353 (m-80) cc_final: 0.9113 (t80) REVERT: AL 31 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8989 (mm) REVERT: AL 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9114 (t80) REVERT: AL 93 MET cc_start: 0.9181 (tpp) cc_final: 0.8658 (tpp) REVERT: AM 8 PHE cc_start: 0.8019 (t80) cc_final: 0.7791 (t80) REVERT: AM 31 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8988 (mm) REVERT: AM 68 PHE cc_start: 0.9469 (OUTLIER) cc_final: 0.9263 (t80) REVERT: AN 68 PHE cc_start: 0.9379 (OUTLIER) cc_final: 0.9130 (t80) REVERT: AN 93 MET cc_start: 0.9250 (tpp) cc_final: 0.8792 (tpp) REVERT: AP 8 PHE cc_start: 0.8035 (t80) cc_final: 0.7715 (t80) REVERT: AP 69 PHE cc_start: 0.9586 (OUTLIER) cc_final: 0.8859 (t80) REVERT: AQ 31 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9027 (mm) REVERT: AQ 68 PHE cc_start: 0.9399 (OUTLIER) cc_final: 0.9194 (t80) REVERT: AQ 95 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8558 (mmmt) REVERT: AR 8 PHE cc_start: 0.7838 (t80) cc_final: 0.7476 (t80) REVERT: AR 68 PHE cc_start: 0.9346 (m-80) cc_final: 0.8939 (t80) REVERT: AR 69 PHE cc_start: 0.9552 (OUTLIER) cc_final: 0.8876 (t80) REVERT: AR 93 MET cc_start: 0.9165 (mmm) cc_final: 0.8736 (mpp) REVERT: AR 95 LYS cc_start: 0.8995 (mmmt) cc_final: 0.8768 (mmmt) REVERT: AS 31 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8992 (mm) REVERT: AS 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.8954 (t80) REVERT: AT 31 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8886 (mm) REVERT: AT 68 PHE cc_start: 0.9307 (OUTLIER) cc_final: 0.9086 (t80) REVERT: AT 95 LYS cc_start: 0.8654 (mmmt) cc_final: 0.8443 (mmmt) REVERT: AU 62 MET cc_start: 0.9296 (mmm) cc_final: 0.9051 (mmp) REVERT: AV 31 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9110 (mm) REVERT: AV 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9142 (t80) REVERT: AV 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8864 (tpp) REVERT: AW 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9091 (t80) REVERT: AW 93 MET cc_start: 0.9387 (mmm) cc_final: 0.8936 (tpp) REVERT: AY 8 PHE cc_start: 0.7683 (t80) cc_final: 0.7403 (t80) REVERT: AY 68 PHE cc_start: 0.9381 (OUTLIER) cc_final: 0.9065 (t80) REVERT: AY 93 MET cc_start: 0.9110 (tpp) cc_final: 0.8582 (tpp) REVERT: AZ 8 PHE cc_start: 0.7922 (t80) cc_final: 0.7646 (t80) REVERT: AZ 68 PHE cc_start: 0.9394 (m-80) cc_final: 0.9089 (t80) REVERT: AZ 93 MET cc_start: 0.8869 (tpp) cc_final: 0.8560 (tpp) REVERT: A0 31 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8965 (mm) REVERT: A0 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9152 (t80) REVERT: A0 93 MET cc_start: 0.9193 (tpp) cc_final: 0.8763 (tpp) REVERT: A1 68 PHE cc_start: 0.9370 (m-80) cc_final: 0.9158 (t80) REVERT: A1 93 MET cc_start: 0.9162 (mmm) cc_final: 0.8782 (mpp) REVERT: A1 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8597 (mmmt) REVERT: A2 31 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8972 (mm) REVERT: A2 93 MET cc_start: 0.9145 (tpp) cc_final: 0.8798 (tpp) REVERT: A3 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9009 (t80) REVERT: A3 95 LYS cc_start: 0.8885 (mmmt) cc_final: 0.8607 (mmmt) REVERT: A4 69 PHE cc_start: 0.9523 (OUTLIER) cc_final: 0.8693 (t80) REVERT: A4 93 MET cc_start: 0.8971 (tpp) cc_final: 0.8600 (tpp) REVERT: A4 95 LYS cc_start: 0.8521 (mmmt) cc_final: 0.8313 (mmmt) REVERT: A5 62 MET cc_start: 0.9418 (mmm) cc_final: 0.9176 (mmp) REVERT: A5 68 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.9125 (t80) REVERT: A5 93 MET cc_start: 0.9110 (tpp) cc_final: 0.8742 (tpp) REVERT: A5 95 LYS cc_start: 0.8986 (mmtt) cc_final: 0.8713 (mmmt) REVERT: A6 31 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8979 (mm) REVERT: A6 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.8978 (t80) REVERT: A7 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9107 (t80) REVERT: A7 95 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8423 (mmmt) REVERT: A8 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9094 (t80) REVERT: A8 93 MET cc_start: 0.9164 (tpp) cc_final: 0.8708 (tpp) REVERT: A9 31 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8977 (mm) REVERT: A9 93 MET cc_start: 0.9141 (tpp) cc_final: 0.8670 (tpp) REVERT: BA 31 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.9050 (mm) REVERT: BA 62 MET cc_start: 0.9183 (mmp) cc_final: 0.8888 (mmp) REVERT: BB 68 PHE cc_start: 0.9379 (m-80) cc_final: 0.9169 (t80) REVERT: BC 31 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9062 (mm) REVERT: BC 69 PHE cc_start: 0.9546 (OUTLIER) cc_final: 0.8835 (t80) REVERT: A 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8980 (mm) REVERT: A 68 PHE cc_start: 0.9365 (OUTLIER) cc_final: 0.8976 (t80) REVERT: A 93 MET cc_start: 0.8885 (tpp) cc_final: 0.8376 (mpp) REVERT: BD 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8769 (tpp) REVERT: BD 95 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8449 (mmmt) REVERT: BE 31 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8933 (mm) REVERT: BE 93 MET cc_start: 0.9022 (mmm) cc_final: 0.8656 (tpp) REVERT: BF 31 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.9021 (mm) REVERT: BF 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9126 (t80) REVERT: BF 93 MET cc_start: 0.9052 (tpp) cc_final: 0.8558 (mpp) REVERT: BG 68 PHE cc_start: 0.9375 (OUTLIER) cc_final: 0.9131 (t80) REVERT: BH 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9005 (t80) REVERT: BH 93 MET cc_start: 0.9215 (mmm) cc_final: 0.8811 (tpp) REVERT: BK 31 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8935 (mm) REVERT: BK 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9178 (t80) REVERT: BK 69 PHE cc_start: 0.9556 (OUTLIER) cc_final: 0.8860 (t80) REVERT: BK 93 MET cc_start: 0.9054 (tpp) cc_final: 0.8543 (tpp) REVERT: BM 68 PHE cc_start: 0.9400 (OUTLIER) cc_final: 0.9135 (t80) REVERT: BM 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8709 (tpp) REVERT: BN 31 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8970 (mm) REVERT: BN 62 MET cc_start: 0.9442 (mmm) cc_final: 0.9082 (mmm) REVERT: BN 68 PHE cc_start: 0.9420 (OUTLIER) cc_final: 0.8877 (t80) REVERT: BO 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9120 (t80) REVERT: BP 8 PHE cc_start: 0.7897 (t80) cc_final: 0.7644 (t80) REVERT: BP 69 PHE cc_start: 0.9547 (OUTLIER) cc_final: 0.8753 (t80) REVERT: BP 95 LYS cc_start: 0.8662 (mmmt) cc_final: 0.8400 (mmmt) REVERT: BQ 31 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9006 (mm) REVERT: BQ 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9163 (t80) REVERT: BQ 93 MET cc_start: 0.8890 (tpp) cc_final: 0.8401 (tpp) REVERT: BQ 95 LYS cc_start: 0.8727 (mmmt) cc_final: 0.8471 (mmmt) REVERT: BR 31 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8817 (mm) REVERT: BR 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9078 (t80) REVERT: BR 95 LYS cc_start: 0.8957 (mmmt) cc_final: 0.8678 (mmmt) REVERT: BS 26 LEU cc_start: 0.9490 (mt) cc_final: 0.9284 (mp) REVERT: BS 44 ASN cc_start: 0.8981 (m110) cc_final: 0.8723 (p0) REVERT: BS 62 MET cc_start: 0.9309 (mmm) cc_final: 0.9088 (mmp) REVERT: BT 31 LEU cc_start: 0.9277 (OUTLIER) cc_final: 0.9041 (mm) REVERT: BT 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9144 (t80) REVERT: BU 8 PHE cc_start: 0.7938 (t80) cc_final: 0.7649 (t80) REVERT: BU 93 MET cc_start: 0.9233 (tpp) cc_final: 0.8779 (tpp) REVERT: BV 93 MET cc_start: 0.9111 (tpp) cc_final: 0.8726 (tpp) REVERT: BW 62 MET cc_start: 0.9382 (mmp) cc_final: 0.8957 (mmp) REVERT: BY 31 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8981 (mm) REVERT: BY 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9123 (t80) REVERT: BY 93 MET cc_start: 0.9255 (tpp) cc_final: 0.8751 (tpp) REVERT: BZ 8 PHE cc_start: 0.7916 (t80) cc_final: 0.7711 (t80) REVERT: BZ 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.8858 (t80) REVERT: B0 31 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8989 (mm) REVERT: B0 95 LYS cc_start: 0.8782 (mmmt) cc_final: 0.8482 (mmmt) REVERT: B1 31 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.9011 (mm) REVERT: B1 68 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.9085 (t80) REVERT: B1 69 PHE cc_start: 0.9578 (OUTLIER) cc_final: 0.8856 (t80) REVERT: B1 93 MET cc_start: 0.9171 (mmm) cc_final: 0.8787 (tpp) REVERT: B1 95 LYS cc_start: 0.8943 (mmmt) cc_final: 0.8702 (mmmt) REVERT: B2 31 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.9058 (mm) REVERT: B2 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9127 (t80) REVERT: B4 93 MET cc_start: 0.9119 (tpp) cc_final: 0.8835 (tpp) REVERT: B6 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.9028 (t80) REVERT: B6 93 MET cc_start: 0.9309 (mmm) cc_final: 0.8839 (mpp) REVERT: B7 68 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9004 (t80) REVERT: B7 93 MET cc_start: 0.9194 (mmm) cc_final: 0.8955 (mmm) REVERT: B8 31 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.9099 (mm) REVERT: B8 93 MET cc_start: 0.9137 (tpp) cc_final: 0.8580 (tpp) REVERT: B9 68 PHE cc_start: 0.9365 (m-80) cc_final: 0.8980 (t80) REVERT: B9 69 PHE cc_start: 0.9597 (OUTLIER) cc_final: 0.8885 (t80) REVERT: B9 95 LYS cc_start: 0.8831 (mmmt) cc_final: 0.8510 (mmmt) REVERT: CA 31 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.9056 (mm) REVERT: CA 62 MET cc_start: 0.9436 (mmm) cc_final: 0.9233 (mmp) REVERT: CB 44 ASN cc_start: 0.9123 (m110) cc_final: 0.8848 (p0) REVERT: CB 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9123 (t80) REVERT: CB 73 TYR cc_start: 0.9448 (m-80) cc_final: 0.9102 (m-80) REVERT: CB 93 MET cc_start: 0.9194 (tpp) cc_final: 0.8731 (tpp) REVERT: CC 26 LEU cc_start: 0.9366 (mt) cc_final: 0.9149 (mp) REVERT: CC 31 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9056 (mm) REVERT: CC 68 PHE cc_start: 0.9399 (m-80) cc_final: 0.9126 (t80) REVERT: CC 93 MET cc_start: 0.9163 (tpp) cc_final: 0.8770 (tpp) REVERT: CD 44 ASN cc_start: 0.9002 (m110) cc_final: 0.8791 (p0) REVERT: CD 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9066 (t80) REVERT: CD 69 PHE cc_start: 0.9581 (OUTLIER) cc_final: 0.8801 (t80) REVERT: CE 68 PHE cc_start: 0.9343 (m-80) cc_final: 0.9117 (t80) REVERT: CG 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9019 (t80) REVERT: CI 31 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8988 (mm) REVERT: CI 68 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9127 (t80) REVERT: CI 93 MET cc_start: 0.9143 (tpp) cc_final: 0.8721 (tpp) REVERT: CI 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8547 (mmmt) REVERT: CJ 31 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.9018 (mm) REVERT: CJ 93 MET cc_start: 0.9303 (mmm) cc_final: 0.8998 (tpp) REVERT: CK 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9114 (t80) REVERT: CK 93 MET cc_start: 0.9080 (tpp) cc_final: 0.8660 (tpp) REVERT: CL 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9108 (t80) REVERT: CL 93 MET cc_start: 0.9130 (tpp) cc_final: 0.8787 (tpp) REVERT: CM 31 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8959 (mm) REVERT: CM 69 PHE cc_start: 0.9535 (OUTLIER) cc_final: 0.8802 (t80) REVERT: CM 93 MET cc_start: 0.9098 (tpp) cc_final: 0.8828 (tpp) REVERT: CM 95 LYS cc_start: 0.8858 (mmmt) cc_final: 0.8596 (mmmt) REVERT: CN 31 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.9022 (mm) REVERT: CN 62 MET cc_start: 0.9324 (mmp) cc_final: 0.9110 (mmp) REVERT: CO 31 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9024 (mm) REVERT: CO 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9020 (t80) REVERT: CO 95 LYS cc_start: 0.8786 (mmmt) cc_final: 0.8552 (mmmt) REVERT: CP 31 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.9046 (mm) REVERT: CP 62 MET cc_start: 0.9267 (mmp) cc_final: 0.9008 (mmp) REVERT: CP 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9160 (t80) REVERT: CQ 8 PHE cc_start: 0.7777 (t80) cc_final: 0.7536 (t80) REVERT: CQ 31 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8889 (mm) REVERT: CQ 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.9043 (t80) REVERT: CQ 95 LYS cc_start: 0.8890 (mmmt) cc_final: 0.8647 (mmmt) REVERT: CR 8 PHE cc_start: 0.7893 (t80) cc_final: 0.7659 (t80) REVERT: CR 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9134 (t80) REVERT: CR 93 MET cc_start: 0.9093 (mmm) cc_final: 0.8891 (tpp) REVERT: CR 95 LYS cc_start: 0.8799 (mmmt) cc_final: 0.8567 (mmmt) REVERT: CS 31 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9004 (mm) REVERT: CS 68 PHE cc_start: 0.9320 (OUTLIER) cc_final: 0.9039 (t80) REVERT: CS 93 MET cc_start: 0.9122 (mmm) cc_final: 0.8810 (tpp) REVERT: CT 93 MET cc_start: 0.9017 (tpp) cc_final: 0.8689 (tpp) REVERT: CT 95 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8432 (mmmt) REVERT: CU 31 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.9018 (mm) REVERT: CU 62 MET cc_start: 0.9235 (mmp) cc_final: 0.8998 (mmp) REVERT: CU 69 PHE cc_start: 0.9574 (OUTLIER) cc_final: 0.8465 (t80) REVERT: CU 73 TYR cc_start: 0.9346 (m-10) cc_final: 0.8433 (m-80) REVERT: CV 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9093 (t80) REVERT: CV 73 TYR cc_start: 0.9363 (m-10) cc_final: 0.9079 (m-80) REVERT: CV 93 MET cc_start: 0.9288 (mmm) cc_final: 0.8891 (tpp) REVERT: CW 31 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8956 (mm) REVERT: CW 95 LYS cc_start: 0.8816 (mmmt) cc_final: 0.8555 (mmmt) REVERT: CX 31 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8933 (mm) REVERT: CX 62 MET cc_start: 0.9278 (mmm) cc_final: 0.9070 (mmp) REVERT: CX 93 MET cc_start: 0.9075 (tpp) cc_final: 0.8502 (tpp) REVERT: CX 95 LYS cc_start: 0.8839 (mmmt) cc_final: 0.8602 (mmmt) REVERT: CY 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9077 (t80) REVERT: CZ 31 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9023 (mm) REVERT: CZ 68 PHE cc_start: 0.9378 (OUTLIER) cc_final: 0.9131 (t80) REVERT: C0 68 PHE cc_start: 0.9315 (OUTLIER) cc_final: 0.9087 (t80) REVERT: C0 93 MET cc_start: 0.9146 (tpp) cc_final: 0.8710 (tpp) REVERT: C2 5 THR cc_start: 0.7715 (t) cc_final: 0.7442 (t) REVERT: C2 31 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.9074 (mm) REVERT: C2 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9139 (t80) REVERT: C2 95 LYS cc_start: 0.8670 (mmmt) cc_final: 0.8429 (mmmt) REVERT: C3 8 PHE cc_start: 0.7709 (t80) cc_final: 0.7460 (t80) REVERT: C3 44 ASN cc_start: 0.9098 (m110) cc_final: 0.8835 (p0) REVERT: C4 93 MET cc_start: 0.9170 (tpp) cc_final: 0.8875 (tpp) REVERT: C5 31 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8971 (mm) REVERT: C5 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9012 (t80) REVERT: C5 93 MET cc_start: 0.9034 (tpp) cc_final: 0.8481 (mpp) REVERT: C6 31 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8996 (mm) REVERT: C7 31 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8981 (mm) REVERT: C7 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9008 (t80) REVERT: C7 93 MET cc_start: 0.8912 (tpp) cc_final: 0.8441 (mpp) REVERT: C8 31 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.9056 (mm) REVERT: C8 69 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.8666 (t80) REVERT: C9 31 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.9030 (mm) REVERT: C9 62 MET cc_start: 0.9433 (mmm) cc_final: 0.9162 (mmp) REVERT: C9 93 MET cc_start: 0.9149 (tpp) cc_final: 0.8867 (tpp) REVERT: C9 95 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8413 (mmmt) REVERT: DA 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9113 (t80) REVERT: DB 31 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.9044 (mm) REVERT: DB 95 LYS cc_start: 0.8761 (mmmt) cc_final: 0.8408 (mmmt) REVERT: DC 31 LEU cc_start: 0.9333 (OUTLIER) cc_final: 0.9093 (mm) REVERT: DC 68 PHE cc_start: 0.9393 (OUTLIER) cc_final: 0.9080 (t80) REVERT: DC 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8354 (mpp) REVERT: DE 31 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9005 (mm) REVERT: DE 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.9071 (t80) REVERT: DE 69 PHE cc_start: 0.9567 (OUTLIER) cc_final: 0.8799 (t80) REVERT: DF 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9122 (t80) REVERT: DF 93 MET cc_start: 0.9204 (tpp) cc_final: 0.8734 (tpp) REVERT: DG 31 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.9027 (mm) REVERT: DG 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9154 (t80) REVERT: DG 69 PHE cc_start: 0.9557 (OUTLIER) cc_final: 0.8928 (t80) REVERT: DG 93 MET cc_start: 0.9070 (tpp) cc_final: 0.8818 (tpp) REVERT: DH 44 ASN cc_start: 0.9096 (m110) cc_final: 0.8811 (p0) REVERT: DH 93 MET cc_start: 0.9264 (tpp) cc_final: 0.8882 (tpp) REVERT: DJ 93 MET cc_start: 0.9254 (tpp) cc_final: 0.8936 (tpp) REVERT: DK 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.9141 (t80) REVERT: DL 68 PHE cc_start: 0.9414 (OUTLIER) cc_final: 0.9068 (t80) REVERT: DL 93 MET cc_start: 0.9144 (tpp) cc_final: 0.8852 (tpp) REVERT: DM 31 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8943 (mm) REVERT: DM 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9111 (t80) REVERT: DM 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8544 (tpp) REVERT: DN 31 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.9060 (mm) REVERT: DN 69 PHE cc_start: 0.9571 (OUTLIER) cc_final: 0.8815 (t80) REVERT: DO 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9148 (t80) REVERT: DP 68 PHE cc_start: 0.9386 (m-80) cc_final: 0.9148 (t80) REVERT: DP 93 MET cc_start: 0.9264 (tpp) cc_final: 0.8702 (tpp) REVERT: DP 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8523 (mmmt) REVERT: DR 31 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9046 (mm) REVERT: DR 68 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.9007 (t80) REVERT: DS 8 PHE cc_start: 0.7951 (t80) cc_final: 0.7684 (t80) REVERT: DS 31 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8935 (mm) REVERT: DS 95 LYS cc_start: 0.8740 (mmmt) cc_final: 0.8464 (mmmt) REVERT: DT 68 PHE cc_start: 0.9404 (OUTLIER) cc_final: 0.9149 (t80) REVERT: DU 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7563 (t80) REVERT: DU 69 PHE cc_start: 0.9491 (OUTLIER) cc_final: 0.8812 (t80) REVERT: DU 93 MET cc_start: 0.8870 (tpp) cc_final: 0.8202 (mpp) REVERT: DV 31 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8928 (mm) REVERT: DV 44 ASN cc_start: 0.9086 (m110) cc_final: 0.8862 (p0) REVERT: DV 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9156 (t80) REVERT: DV 95 LYS cc_start: 0.8703 (mmmt) cc_final: 0.8440 (mmmt) REVERT: DW 62 MET cc_start: 0.9341 (mmp) cc_final: 0.9091 (mmt) REVERT: DW 93 MET cc_start: 0.9107 (tpp) cc_final: 0.8629 (tpp) REVERT: DY 69 PHE cc_start: 0.9476 (OUTLIER) cc_final: 0.8822 (t80) REVERT: DY 95 LYS cc_start: 0.8846 (mmmt) cc_final: 0.8526 (mmmt) REVERT: DZ 69 PHE cc_start: 0.9454 (OUTLIER) cc_final: 0.8836 (t80) REVERT: DZ 93 MET cc_start: 0.9293 (tpp) cc_final: 0.8803 (tpp) REVERT: D1 93 MET cc_start: 0.9192 (tpp) cc_final: 0.8615 (mpp) REVERT: D2 69 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.8772 (t80) REVERT: D2 93 MET cc_start: 0.9289 (mmm) cc_final: 0.9029 (mmm) REVERT: D2 95 LYS cc_start: 0.8818 (mmmt) cc_final: 0.8601 (mmmt) outliers start: 539 outliers final: 247 residues processed: 2396 average time/residue: 1.1136 time to fit residues: 4692.3381 Evaluate side-chains 2469 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 452 poor density : 2017 time to evaluate : 10.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 67 SER Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain Q residue 68 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 34 PHE Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 68 PHE Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 5 residue 68 PHE Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 31 LEU Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain b residue 68 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 31 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain f residue 67 SER Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 67 SER Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 68 PHE Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 31 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 76 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 68 PHE Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 18 LEU Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 5 THR Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain w residue 76 LEU Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 31 LEU Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 68 PHE Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AA residue 76 LEU Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 67 SER Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 31 LEU Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 44 ASN Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 34 PHE Chi-restraints excluded: chain AP residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AQ residue 68 PHE Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 31 LEU Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 68 PHE Chi-restraints excluded: chain AY residue 18 LEU Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 31 LEU Chi-restraints excluded: chain A2 residue 68 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 18 LEU Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A9 residue 31 LEU Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 34 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 31 LEU Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 31 LEU Chi-restraints excluded: chain BK residue 68 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 68 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain BZ residue 68 PHE Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 31 LEU Chi-restraints excluded: chain CA residue 76 LEU Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CC residue 31 LEU Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CD residue 89 ILE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 44 ASN Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CF residue 68 PHE Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CJ residue 31 LEU Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 31 LEU Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 31 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CR residue 68 PHE Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 31 LEU Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 67 SER Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C1 residue 76 LEU Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C5 residue 31 LEU Chi-restraints excluded: chain C5 residue 67 SER Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C5 residue 76 LEU Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C6 residue 68 PHE Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 31 LEU Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DC residue 68 PHE Chi-restraints excluded: chain DC residue 89 ILE Chi-restraints excluded: chain DD residue 67 SER Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DJ residue 44 ASN Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 68 PHE Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DP residue 44 ASN Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 31 LEU Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 18 LEU Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 76 LEU Chi-restraints excluded: chain D1 residue 62 MET Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 3.9990 chunk 692 optimal weight: 0.7980 chunk 1036 optimal weight: 6.9990 chunk 522 optimal weight: 0.2980 chunk 340 optimal weight: 10.0000 chunk 336 optimal weight: 6.9990 chunk 1102 optimal weight: 5.9990 chunk 1181 optimal weight: 8.9990 chunk 857 optimal weight: 2.9990 chunk 161 optimal weight: 7.9990 chunk 1363 optimal weight: 4.9990 overall best weight: 2.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 44 ASN AJ 60 ASN AL 44 ASN CE 44 ASN CI 44 ASN C1 44 ASN C2 44 ASN C7 44 ASN DJ 44 ASN DL 44 ASN DM 44 ASN DO 44 ASN DP 44 ASN DR 44 ASN DW 44 ASN DZ 44 ASN D1 44 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.2961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 140200 Z= 0.253 Angle : 0.793 16.611 191800 Z= 0.379 Chirality : 0.046 0.215 25200 Planarity : 0.006 0.073 23000 Dihedral : 4.373 23.879 19000 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.12 % Favored : 94.83 % Rotamer: Outliers : 3.61 % Allowed : 19.70 % Favored : 76.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.18 (0.06), residues: 18400 helix: 3.17 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.48 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISCX 56 PHE 0.017 0.001 PHECT 66 TYR 0.013 0.001 TYRAJ 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 2709 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 542 poor density : 2167 time to evaluate : 11.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.9189 (tpp) cc_final: 0.8677 (tpp) REVERT: B 95 LYS cc_start: 0.9055 (mmtt) cc_final: 0.8449 (tmtt) REVERT: C 95 LYS cc_start: 0.9089 (mmtt) cc_final: 0.8762 (tmtt) REVERT: D 62 MET cc_start: 0.9276 (mmm) cc_final: 0.9055 (mmp) REVERT: D 68 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.9249 (t80) REVERT: D 95 LYS cc_start: 0.9091 (mmtt) cc_final: 0.8473 (tmtt) REVERT: E 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9104 (t80) REVERT: E 95 LYS cc_start: 0.9126 (mmtt) cc_final: 0.8355 (tmtt) REVERT: F 8 PHE cc_start: 0.7826 (t80) cc_final: 0.7575 (t80) REVERT: F 69 PHE cc_start: 0.9509 (OUTLIER) cc_final: 0.8796 (t80) REVERT: F 95 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8298 (tmtt) REVERT: G 31 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9090 (mm) REVERT: G 68 PHE cc_start: 0.9474 (OUTLIER) cc_final: 0.9259 (t80) REVERT: G 93 MET cc_start: 0.9133 (tpp) cc_final: 0.8929 (tpp) REVERT: G 95 LYS cc_start: 0.8999 (mmtt) cc_final: 0.8408 (tmtt) REVERT: H 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9211 (t80) REVERT: H 95 LYS cc_start: 0.8981 (mmtt) cc_final: 0.8099 (tmtt) REVERT: I 31 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8950 (mm) REVERT: J 68 PHE cc_start: 0.9463 (OUTLIER) cc_final: 0.9098 (t80) REVERT: J 93 MET cc_start: 0.9224 (mmm) cc_final: 0.8880 (tpp) REVERT: K 31 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8920 (mm) REVERT: L 31 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.9008 (mm) REVERT: L 68 PHE cc_start: 0.9429 (OUTLIER) cc_final: 0.9135 (t80) REVERT: M 68 PHE cc_start: 0.9502 (OUTLIER) cc_final: 0.9202 (t80) REVERT: N 68 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.9261 (t80) REVERT: O 8 PHE cc_start: 0.7945 (t80) cc_final: 0.7660 (t80) REVERT: P 8 PHE cc_start: 0.7916 (t80) cc_final: 0.7664 (t80) REVERT: Q 62 MET cc_start: 0.9383 (mmm) cc_final: 0.9064 (mmm) REVERT: R 31 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8886 (mm) REVERT: R 68 PHE cc_start: 0.9478 (m-80) cc_final: 0.9240 (t80) REVERT: S 31 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8949 (mm) REVERT: S 68 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.9197 (t80) REVERT: T 68 PHE cc_start: 0.9458 (OUTLIER) cc_final: 0.9205 (t80) REVERT: T 93 MET cc_start: 0.9088 (tpp) cc_final: 0.8615 (tpp) REVERT: U 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9180 (t80) REVERT: U 69 PHE cc_start: 0.9495 (OUTLIER) cc_final: 0.8463 (t80) REVERT: U 73 TYR cc_start: 0.9236 (m-80) cc_final: 0.8135 (m-80) REVERT: U 93 MET cc_start: 0.9198 (mmm) cc_final: 0.8974 (tpp) REVERT: V 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9257 (t80) REVERT: V 93 MET cc_start: 0.9256 (tpp) cc_final: 0.8769 (tpp) REVERT: W 68 PHE cc_start: 0.9450 (m-80) cc_final: 0.9099 (t80) REVERT: W 93 MET cc_start: 0.9169 (tpp) cc_final: 0.8681 (tpp) REVERT: X 31 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8972 (mm) REVERT: X 68 PHE cc_start: 0.9533 (t80) cc_final: 0.9159 (t80) REVERT: Y 31 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8914 (mm) REVERT: Y 68 PHE cc_start: 0.9468 (OUTLIER) cc_final: 0.9228 (t80) REVERT: Y 93 MET cc_start: 0.9095 (tpp) cc_final: 0.8631 (tpp) REVERT: Y 95 LYS cc_start: 0.8892 (mmmt) cc_final: 0.8633 (mmmt) REVERT: Z 8 PHE cc_start: 0.7794 (t80) cc_final: 0.7573 (t80) REVERT: Z 31 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8928 (mm) REVERT: 0 31 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8795 (mm) REVERT: 0 68 PHE cc_start: 0.9456 (OUTLIER) cc_final: 0.9194 (t80) REVERT: 1 8 PHE cc_start: 0.7920 (t80) cc_final: 0.7645 (t80) REVERT: 1 69 PHE cc_start: 0.9495 (OUTLIER) cc_final: 0.9025 (t80) REVERT: 2 68 PHE cc_start: 0.9454 (OUTLIER) cc_final: 0.9214 (t80) REVERT: 3 68 PHE cc_start: 0.9415 (OUTLIER) cc_final: 0.9113 (t80) REVERT: 4 31 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8931 (mm) REVERT: 6 8 PHE cc_start: 0.7784 (t80) cc_final: 0.7513 (t80) REVERT: 6 68 PHE cc_start: 0.9453 (m-80) cc_final: 0.9147 (t80) REVERT: 6 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8696 (tpp) REVERT: 7 31 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8804 (mm) REVERT: 7 62 MET cc_start: 0.9251 (mmp) cc_final: 0.8946 (mmp) REVERT: 8 68 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.9203 (t80) REVERT: 9 31 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8871 (mm) REVERT: 9 68 PHE cc_start: 0.9480 (OUTLIER) cc_final: 0.9176 (t80) REVERT: 9 93 MET cc_start: 0.9126 (tpp) cc_final: 0.8799 (tpp) REVERT: a 68 PHE cc_start: 0.9441 (OUTLIER) cc_final: 0.9234 (t80) REVERT: a 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8632 (mpp) REVERT: b 8 PHE cc_start: 0.8098 (t80) cc_final: 0.7861 (t80) REVERT: b 93 MET cc_start: 0.9284 (mmm) cc_final: 0.8982 (mpp) REVERT: b 95 LYS cc_start: 0.8834 (mmmt) cc_final: 0.8389 (mmmt) REVERT: c 68 PHE cc_start: 0.9474 (OUTLIER) cc_final: 0.9220 (t80) REVERT: c 93 MET cc_start: 0.8924 (tpp) cc_final: 0.8431 (tpp) REVERT: c 95 LYS cc_start: 0.8838 (mmmt) cc_final: 0.8591 (mmmt) REVERT: d 93 MET cc_start: 0.9214 (tpp) cc_final: 0.8709 (tpp) REVERT: e 8 PHE cc_start: 0.8180 (t80) cc_final: 0.7975 (t80) REVERT: e 68 PHE cc_start: 0.9458 (OUTLIER) cc_final: 0.9157 (t80) REVERT: e 69 PHE cc_start: 0.9516 (OUTLIER) cc_final: 0.8688 (t80) REVERT: f 62 MET cc_start: 0.9356 (mmp) cc_final: 0.9008 (mmp) REVERT: f 68 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.9066 (t80) REVERT: f 94 GLU cc_start: 0.8186 (pm20) cc_final: 0.7925 (pm20) REVERT: f 95 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8297 (mmmt) REVERT: g 8 PHE cc_start: 0.7705 (t80) cc_final: 0.7452 (t80) REVERT: g 68 PHE cc_start: 0.9375 (m-80) cc_final: 0.9071 (t80) REVERT: g 93 MET cc_start: 0.9086 (tpp) cc_final: 0.8690 (tpp) REVERT: h 31 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8748 (mm) REVERT: h 93 MET cc_start: 0.9283 (tpp) cc_final: 0.8823 (tpp) REVERT: i 8 PHE cc_start: 0.7824 (t80) cc_final: 0.7586 (t80) REVERT: i 62 MET cc_start: 0.9398 (mmm) cc_final: 0.9177 (mmm) REVERT: i 93 MET cc_start: 0.9227 (tpp) cc_final: 0.8919 (tpp) REVERT: j 93 MET cc_start: 0.9242 (tpp) cc_final: 0.8790 (tpp) REVERT: j 95 LYS cc_start: 0.8851 (mmmt) cc_final: 0.8580 (mmmt) REVERT: k 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9123 (t80) REVERT: k 93 MET cc_start: 0.9054 (tpp) cc_final: 0.8649 (tpp) REVERT: m 31 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.9012 (mm) REVERT: m 95 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8582 (mmmt) REVERT: n 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.9094 (t80) REVERT: n 93 MET cc_start: 0.9154 (mmm) cc_final: 0.8767 (tpp) REVERT: o 8 PHE cc_start: 0.8046 (t80) cc_final: 0.7816 (t80) REVERT: o 31 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.9034 (mm) REVERT: o 93 MET cc_start: 0.9259 (mmm) cc_final: 0.8965 (tpp) REVERT: o 95 LYS cc_start: 0.8808 (mmmt) cc_final: 0.8598 (mmmt) REVERT: p 68 PHE cc_start: 0.9387 (OUTLIER) cc_final: 0.9065 (t80) REVERT: p 92 ILE cc_start: 0.9230 (mt) cc_final: 0.9015 (pt) REVERT: q 8 PHE cc_start: 0.7843 (t80) cc_final: 0.7630 (t80) REVERT: q 68 PHE cc_start: 0.9326 (m-80) cc_final: 0.9015 (t80) REVERT: q 93 MET cc_start: 0.9148 (tpp) cc_final: 0.8758 (tpp) REVERT: s 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9140 (t80) REVERT: s 69 PHE cc_start: 0.9551 (OUTLIER) cc_final: 0.8752 (t80) REVERT: s 93 MET cc_start: 0.9087 (tpp) cc_final: 0.8800 (tpp) REVERT: t 68 PHE cc_start: 0.9378 (m-80) cc_final: 0.9169 (t80) REVERT: u 31 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.9044 (mm) REVERT: u 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9118 (t80) REVERT: v 68 PHE cc_start: 0.9355 (m-80) cc_final: 0.9045 (t80) REVERT: w 31 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8994 (mm) REVERT: w 62 MET cc_start: 0.9352 (mmm) cc_final: 0.9145 (mmp) REVERT: w 68 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.9188 (t80) REVERT: w 93 MET cc_start: 0.9115 (tpp) cc_final: 0.8834 (tpp) REVERT: x 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9059 (t80) REVERT: x 69 PHE cc_start: 0.9512 (OUTLIER) cc_final: 0.8914 (t80) REVERT: x 93 MET cc_start: 0.8932 (tpp) cc_final: 0.8385 (mpp) REVERT: x 95 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8532 (mmmt) REVERT: y 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9128 (t80) REVERT: y 95 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8509 (mmmt) REVERT: AA 68 PHE cc_start: 0.9404 (m-80) cc_final: 0.9060 (t80) REVERT: AA 95 LYS cc_start: 0.8660 (mmmt) cc_final: 0.8280 (mmmt) REVERT: AC 68 PHE cc_start: 0.9345 (OUTLIER) cc_final: 0.9024 (t80) REVERT: AC 93 MET cc_start: 0.9070 (tpp) cc_final: 0.8561 (mpp) REVERT: AC 95 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8505 (mmmt) REVERT: AD 31 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.9009 (mm) REVERT: AD 62 MET cc_start: 0.9215 (mmp) cc_final: 0.8863 (mmm) REVERT: AD 68 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9202 (t80) REVERT: AD 93 MET cc_start: 0.9278 (mmm) cc_final: 0.9059 (mmm) REVERT: AD 95 LYS cc_start: 0.8745 (mmmt) cc_final: 0.8521 (mmmt) REVERT: AE 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9104 (t80) REVERT: AE 93 MET cc_start: 0.9183 (mmm) cc_final: 0.8802 (tpp) REVERT: AF 8 PHE cc_start: 0.7985 (t80) cc_final: 0.7766 (t80) REVERT: AF 68 PHE cc_start: 0.9401 (m-80) cc_final: 0.9119 (t80) REVERT: AG 31 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8920 (mm) REVERT: AH 68 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.8916 (t80) REVERT: AI 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9098 (t80) REVERT: AI 93 MET cc_start: 0.9116 (tpp) cc_final: 0.8810 (tpp) REVERT: AJ 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9048 (t80) REVERT: AK 31 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8876 (mm) REVERT: AK 68 PHE cc_start: 0.9328 (m-80) cc_final: 0.9092 (t80) REVERT: AL 31 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8895 (mm) REVERT: AL 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9153 (t80) REVERT: AL 93 MET cc_start: 0.9138 (tpp) cc_final: 0.8677 (tpp) REVERT: AM 8 PHE cc_start: 0.7952 (t80) cc_final: 0.7692 (t80) REVERT: AM 31 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.9004 (mm) REVERT: AM 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9209 (t80) REVERT: AN 31 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.9021 (mm) REVERT: AN 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9130 (t80) REVERT: AN 93 MET cc_start: 0.9289 (tpp) cc_final: 0.8768 (tpp) REVERT: AO 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9083 (t80) REVERT: AP 8 PHE cc_start: 0.8060 (t80) cc_final: 0.7763 (t80) REVERT: AP 69 PHE cc_start: 0.9529 (OUTLIER) cc_final: 0.8811 (t80) REVERT: AP 93 MET cc_start: 0.9195 (mmm) cc_final: 0.8978 (mpp) REVERT: AQ 95 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8521 (mmmt) REVERT: AR 8 PHE cc_start: 0.7733 (t80) cc_final: 0.7443 (t80) REVERT: AR 68 PHE cc_start: 0.9337 (m-80) cc_final: 0.8931 (t80) REVERT: AR 69 PHE cc_start: 0.9518 (OUTLIER) cc_final: 0.8901 (t80) REVERT: AR 93 MET cc_start: 0.9234 (mmm) cc_final: 0.8890 (tpp) REVERT: AR 95 LYS cc_start: 0.8982 (mmmt) cc_final: 0.8729 (mmmt) REVERT: AS 68 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.8989 (t80) REVERT: AS 93 MET cc_start: 0.9218 (tpp) cc_final: 0.8962 (tpp) REVERT: AT 68 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.9106 (t80) REVERT: AT 69 PHE cc_start: 0.9544 (OUTLIER) cc_final: 0.8777 (t80) REVERT: AV 31 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.9061 (mm) REVERT: AV 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9147 (t80) REVERT: AW 68 PHE cc_start: 0.9318 (m-80) cc_final: 0.9065 (t80) REVERT: AW 93 MET cc_start: 0.9352 (mmm) cc_final: 0.8958 (tpp) REVERT: AW 95 LYS cc_start: 0.8920 (mmmt) cc_final: 0.8669 (mmmt) REVERT: AY 8 PHE cc_start: 0.7648 (t80) cc_final: 0.7412 (t80) REVERT: AY 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9072 (t80) REVERT: AY 93 MET cc_start: 0.9011 (tpp) cc_final: 0.8506 (tpp) REVERT: AZ 8 PHE cc_start: 0.7828 (t80) cc_final: 0.7572 (t80) REVERT: AZ 68 PHE cc_start: 0.9382 (m-80) cc_final: 0.9106 (t80) REVERT: A0 31 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8880 (mm) REVERT: A1 93 MET cc_start: 0.9130 (mmm) cc_final: 0.8632 (mpp) REVERT: A1 95 LYS cc_start: 0.8821 (mmmt) cc_final: 0.8512 (mmmt) REVERT: A2 93 MET cc_start: 0.9188 (tpp) cc_final: 0.8829 (tpp) REVERT: A3 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9117 (t80) REVERT: A3 95 LYS cc_start: 0.8823 (mmmt) cc_final: 0.8524 (mmmt) REVERT: A4 69 PHE cc_start: 0.9480 (OUTLIER) cc_final: 0.8717 (t80) REVERT: A4 95 LYS cc_start: 0.8487 (mmmt) cc_final: 0.8244 (mmmt) REVERT: A5 62 MET cc_start: 0.9415 (mmm) cc_final: 0.9161 (mmp) REVERT: A5 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9152 (t80) REVERT: A5 93 MET cc_start: 0.9056 (tpp) cc_final: 0.8684 (tpp) REVERT: A5 94 GLU cc_start: 0.8268 (pm20) cc_final: 0.7577 (pm20) REVERT: A5 95 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8727 (mmtt) REVERT: A6 18 LEU cc_start: 0.9827 (tp) cc_final: 0.9622 (mt) REVERT: A6 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.8958 (t80) REVERT: A6 95 LYS cc_start: 0.8859 (mmmt) cc_final: 0.8613 (mmmt) REVERT: A7 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9117 (t80) REVERT: A8 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9098 (t80) REVERT: A8 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8678 (tpp) REVERT: A9 93 MET cc_start: 0.9166 (tpp) cc_final: 0.8730 (tpp) REVERT: BA 62 MET cc_start: 0.9192 (mmp) cc_final: 0.8920 (mmp) REVERT: BB 95 LYS cc_start: 0.8597 (mmmt) cc_final: 0.8396 (mmmt) REVERT: BC 69 PHE cc_start: 0.9534 (OUTLIER) cc_final: 0.8852 (t80) REVERT: A 31 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8945 (mm) REVERT: A 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9030 (t80) REVERT: BD 8 PHE cc_start: 0.7777 (t80) cc_final: 0.7571 (t80) REVERT: BD 93 MET cc_start: 0.9249 (tpp) cc_final: 0.8755 (tpp) REVERT: BD 95 LYS cc_start: 0.8726 (mmmt) cc_final: 0.8485 (mmmt) REVERT: BE 44 ASN cc_start: 0.9011 (m110) cc_final: 0.8770 (p0) REVERT: BE 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9085 (t80) REVERT: BF 8 PHE cc_start: 0.7757 (t80) cc_final: 0.7481 (t80) REVERT: BF 68 PHE cc_start: 0.9344 (OUTLIER) cc_final: 0.9126 (t80) REVERT: BF 93 MET cc_start: 0.8901 (tpp) cc_final: 0.8410 (mpp) REVERT: BG 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9149 (t80) REVERT: BH 31 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8787 (mm) REVERT: BH 68 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.9088 (t80) REVERT: BH 93 MET cc_start: 0.9127 (mmm) cc_final: 0.8711 (tpp) REVERT: BI 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9081 (t80) REVERT: BK 69 PHE cc_start: 0.9507 (OUTLIER) cc_final: 0.8834 (t80) REVERT: BK 93 MET cc_start: 0.9071 (tpp) cc_final: 0.8546 (tpp) REVERT: BK 95 LYS cc_start: 0.8691 (mmmt) cc_final: 0.8438 (mmmt) REVERT: BM 68 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.9155 (t80) REVERT: BM 93 MET cc_start: 0.9087 (tpp) cc_final: 0.8690 (tpp) REVERT: BN 31 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8927 (mm) REVERT: BN 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.8849 (t80) REVERT: BO 68 PHE cc_start: 0.9386 (OUTLIER) cc_final: 0.9124 (t80) REVERT: BP 68 PHE cc_start: 0.9378 (OUTLIER) cc_final: 0.9034 (t80) REVERT: BP 69 PHE cc_start: 0.9500 (OUTLIER) cc_final: 0.8712 (t80) REVERT: BP 95 LYS cc_start: 0.8612 (mmmt) cc_final: 0.8337 (mmmt) REVERT: BQ 31 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.9000 (mm) REVERT: BQ 68 PHE cc_start: 0.9388 (OUTLIER) cc_final: 0.9177 (t80) REVERT: BQ 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8424 (mmmt) REVERT: BR 31 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8807 (mm) REVERT: BR 68 PHE cc_start: 0.9298 (OUTLIER) cc_final: 0.9066 (t80) REVERT: BR 93 MET cc_start: 0.8576 (tpp) cc_final: 0.8179 (mpp) REVERT: BS 26 LEU cc_start: 0.9488 (mt) cc_final: 0.9273 (mp) REVERT: BS 44 ASN cc_start: 0.9034 (m110) cc_final: 0.8765 (p0) REVERT: BS 62 MET cc_start: 0.9305 (mmm) cc_final: 0.9100 (mmp) REVERT: BS 93 MET cc_start: 0.8870 (tpp) cc_final: 0.8645 (mpp) REVERT: BU 8 PHE cc_start: 0.7880 (t80) cc_final: 0.7607 (t80) REVERT: BU 93 MET cc_start: 0.9223 (tpp) cc_final: 0.8778 (tpp) REVERT: BV 31 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8792 (mm) REVERT: BV 93 MET cc_start: 0.9071 (tpp) cc_final: 0.8686 (tpp) REVERT: BW 8 PHE cc_start: 0.7860 (t80) cc_final: 0.7632 (t80) REVERT: BW 62 MET cc_start: 0.9380 (mmp) cc_final: 0.8978 (mmp) REVERT: BW 68 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.9164 (t80) REVERT: BY 31 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8971 (mm) REVERT: BY 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9145 (t80) REVERT: BY 93 MET cc_start: 0.9246 (tpp) cc_final: 0.8739 (tpp) REVERT: BZ 8 PHE cc_start: 0.7830 (t80) cc_final: 0.7564 (t80) REVERT: BZ 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.8935 (t80) REVERT: B0 31 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8938 (mm) REVERT: B1 31 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.9017 (mm) REVERT: B1 68 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.9006 (t80) REVERT: B1 69 PHE cc_start: 0.9534 (OUTLIER) cc_final: 0.8828 (t80) REVERT: B1 95 LYS cc_start: 0.8944 (mmmt) cc_final: 0.8681 (mmmt) REVERT: B2 68 PHE cc_start: 0.9364 (OUTLIER) cc_final: 0.9099 (t80) REVERT: B2 93 MET cc_start: 0.9083 (tpp) cc_final: 0.8882 (mpp) REVERT: B4 69 PHE cc_start: 0.9457 (OUTLIER) cc_final: 0.8773 (t80) REVERT: B4 93 MET cc_start: 0.9149 (tpp) cc_final: 0.8811 (tpp) REVERT: B6 68 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.9048 (t80) REVERT: B6 93 MET cc_start: 0.9292 (mmm) cc_final: 0.9000 (tpp) REVERT: B7 68 PHE cc_start: 0.9410 (OUTLIER) cc_final: 0.9026 (t80) REVERT: B7 95 LYS cc_start: 0.8823 (mmmt) cc_final: 0.8561 (mmmt) REVERT: B8 93 MET cc_start: 0.9132 (tpp) cc_final: 0.8633 (tpp) REVERT: B9 68 PHE cc_start: 0.9358 (m-80) cc_final: 0.8991 (t80) REVERT: B9 69 PHE cc_start: 0.9525 (OUTLIER) cc_final: 0.8901 (t80) REVERT: B9 95 LYS cc_start: 0.8880 (mmmt) cc_final: 0.8513 (mmmt) REVERT: CB 44 ASN cc_start: 0.9104 (m110) cc_final: 0.8818 (p0) REVERT: CB 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9104 (t80) REVERT: CB 73 TYR cc_start: 0.9426 (m-80) cc_final: 0.9125 (m-80) REVERT: CB 93 MET cc_start: 0.9154 (tpp) cc_final: 0.8684 (tpp) REVERT: CC 26 LEU cc_start: 0.9335 (mt) cc_final: 0.9103 (mp) REVERT: CC 68 PHE cc_start: 0.9366 (m-80) cc_final: 0.9106 (t80) REVERT: CC 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8682 (tpp) REVERT: CD 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9075 (t80) REVERT: CD 69 PHE cc_start: 0.9533 (OUTLIER) cc_final: 0.8825 (t80) REVERT: CE 68 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.9113 (t80) REVERT: CG 68 PHE cc_start: 0.9329 (OUTLIER) cc_final: 0.9011 (t80) REVERT: CH 68 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.9059 (t80) REVERT: CI 31 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8972 (mm) REVERT: CI 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9142 (t80) REVERT: CI 93 MET cc_start: 0.9124 (tpp) cc_final: 0.8670 (tpp) REVERT: CI 95 LYS cc_start: 0.8801 (mmmt) cc_final: 0.8561 (mmmt) REVERT: CJ 93 MET cc_start: 0.9264 (mmm) cc_final: 0.8903 (tpp) REVERT: CK 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9135 (t80) REVERT: CK 93 MET cc_start: 0.9058 (tpp) cc_final: 0.8686 (tpp) REVERT: CL 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9119 (t80) REVERT: CL 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8767 (tpp) REVERT: CM 31 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8936 (mm) REVERT: CM 69 PHE cc_start: 0.9483 (OUTLIER) cc_final: 0.8745 (t80) REVERT: CM 93 MET cc_start: 0.9126 (tpp) cc_final: 0.8837 (tpp) REVERT: CM 95 LYS cc_start: 0.8807 (mmmt) cc_final: 0.8543 (mmmt) REVERT: CN 31 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.9020 (mm) REVERT: CN 62 MET cc_start: 0.9321 (mmp) cc_final: 0.9110 (mmp) REVERT: CO 95 LYS cc_start: 0.8781 (mmmt) cc_final: 0.8496 (mmmt) REVERT: CP 62 MET cc_start: 0.9253 (mmp) cc_final: 0.8982 (mmp) REVERT: CP 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9159 (t80) REVERT: CQ 68 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.9071 (t80) REVERT: CQ 95 LYS cc_start: 0.8873 (mmmt) cc_final: 0.8589 (mmmt) REVERT: CR 8 PHE cc_start: 0.7834 (t80) cc_final: 0.7613 (t80) REVERT: CS 31 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.9032 (mm) REVERT: CS 68 PHE cc_start: 0.9298 (OUTLIER) cc_final: 0.9018 (t80) REVERT: CT 93 MET cc_start: 0.9036 (tpp) cc_final: 0.8694 (tpp) REVERT: CT 95 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8387 (mmmt) REVERT: CU 62 MET cc_start: 0.9241 (mmp) cc_final: 0.8990 (mmp) REVERT: CU 69 PHE cc_start: 0.9536 (OUTLIER) cc_final: 0.8484 (t80) REVERT: CU 73 TYR cc_start: 0.9325 (m-10) cc_final: 0.8464 (m-80) REVERT: CU 93 MET cc_start: 0.9067 (mmm) cc_final: 0.8770 (tpp) REVERT: CV 68 PHE cc_start: 0.9346 (OUTLIER) cc_final: 0.9121 (t80) REVERT: CV 73 TYR cc_start: 0.9340 (m-10) cc_final: 0.9095 (m-80) REVERT: CW 31 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8934 (mm) REVERT: CW 95 LYS cc_start: 0.8745 (mmmt) cc_final: 0.8484 (mmmt) REVERT: CX 62 MET cc_start: 0.9257 (mmm) cc_final: 0.9015 (mmp) REVERT: CX 95 LYS cc_start: 0.8826 (mmmt) cc_final: 0.8531 (mmmt) REVERT: CY 68 PHE cc_start: 0.9348 (OUTLIER) cc_final: 0.9061 (t80) REVERT: CY 95 LYS cc_start: 0.8795 (mmmt) cc_final: 0.8521 (mmmt) REVERT: CZ 31 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9058 (mm) REVERT: CZ 68 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9130 (t80) REVERT: C0 93 MET cc_start: 0.9204 (tpp) cc_final: 0.8916 (tpp) REVERT: C2 5 THR cc_start: 0.7645 (t) cc_final: 0.7229 (t) REVERT: C2 31 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.9065 (mm) REVERT: C2 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9103 (t80) REVERT: C2 95 LYS cc_start: 0.8664 (mmmt) cc_final: 0.8360 (mmmt) REVERT: C3 8 PHE cc_start: 0.7781 (t80) cc_final: 0.7541 (t80) REVERT: C3 95 LYS cc_start: 0.8739 (mmmt) cc_final: 0.8509 (mmmt) REVERT: C4 69 PHE cc_start: 0.9496 (OUTLIER) cc_final: 0.8704 (t80) REVERT: C4 93 MET cc_start: 0.9170 (tpp) cc_final: 0.8756 (tpp) REVERT: C5 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9018 (t80) REVERT: C5 93 MET cc_start: 0.9068 (tpp) cc_final: 0.8449 (mpp) REVERT: C6 31 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8974 (mm) REVERT: C7 31 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8933 (mm) REVERT: C7 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9079 (t80) REVERT: C7 93 MET cc_start: 0.8861 (tpp) cc_final: 0.8416 (mpp) REVERT: C8 69 PHE cc_start: 0.9423 (OUTLIER) cc_final: 0.8683 (t80) REVERT: C9 31 LEU cc_start: 0.9217 (OUTLIER) cc_final: 0.8980 (mm) REVERT: C9 62 MET cc_start: 0.9426 (mmm) cc_final: 0.9149 (mmp) REVERT: C9 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8793 (tpp) REVERT: DA 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9105 (t80) REVERT: DA 93 MET cc_start: 0.9041 (tpp) cc_final: 0.8548 (mpp) REVERT: DA 95 LYS cc_start: 0.8633 (mmmt) cc_final: 0.8417 (mmmt) REVERT: DB 31 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.9013 (mm) REVERT: DB 68 PHE cc_start: 0.9449 (OUTLIER) cc_final: 0.9201 (t80) REVERT: DB 95 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8331 (mmmt) REVERT: DD 95 LYS cc_start: 0.8799 (mmmt) cc_final: 0.8561 (mmmt) REVERT: DE 31 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8993 (mm) REVERT: DE 68 PHE cc_start: 0.9358 (OUTLIER) cc_final: 0.9100 (t80) REVERT: DE 69 PHE cc_start: 0.9527 (OUTLIER) cc_final: 0.8785 (t80) REVERT: DF 68 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.9129 (t80) REVERT: DF 93 MET cc_start: 0.9177 (tpp) cc_final: 0.8664 (tpp) REVERT: DG 31 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8995 (mm) REVERT: DG 68 PHE cc_start: 0.9350 (OUTLIER) cc_final: 0.9146 (t80) REVERT: DG 69 PHE cc_start: 0.9510 (OUTLIER) cc_final: 0.8888 (t80) REVERT: DG 93 MET cc_start: 0.9048 (tpp) cc_final: 0.8780 (tpp) REVERT: DH 93 MET cc_start: 0.9160 (tpp) cc_final: 0.8844 (tpp) REVERT: DI 68 PHE cc_start: 0.9361 (OUTLIER) cc_final: 0.8984 (t80) REVERT: DJ 93 MET cc_start: 0.9259 (tpp) cc_final: 0.8918 (tpp) REVERT: DL 68 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9071 (t80) REVERT: DL 93 MET cc_start: 0.9113 (tpp) cc_final: 0.8691 (tpp) REVERT: DM 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9152 (t80) REVERT: DN 31 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.9031 (mm) REVERT: DN 69 PHE cc_start: 0.9519 (OUTLIER) cc_final: 0.8794 (t80) REVERT: DP 68 PHE cc_start: 0.9385 (m-80) cc_final: 0.9132 (t80) REVERT: DP 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8673 (tpp) REVERT: DP 95 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8453 (mmmt) REVERT: DQ 93 MET cc_start: 0.8825 (tpp) cc_final: 0.8421 (mpp) REVERT: DR 31 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.9047 (mm) REVERT: DR 68 PHE cc_start: 0.9323 (OUTLIER) cc_final: 0.9089 (t80) REVERT: DS 8 PHE cc_start: 0.7863 (t80) cc_final: 0.7628 (t80) REVERT: DS 31 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8920 (mm) REVERT: DS 95 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8494 (mmmt) REVERT: DT 68 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.9188 (t80) REVERT: DU 8 PHE cc_start: 0.7782 (t80) cc_final: 0.7568 (t80) REVERT: DU 69 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.8848 (t80) REVERT: DU 93 MET cc_start: 0.8803 (tpp) cc_final: 0.8036 (mpp) REVERT: DV 31 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8901 (mm) REVERT: DV 68 PHE cc_start: 0.9386 (OUTLIER) cc_final: 0.9150 (t80) REVERT: DV 69 PHE cc_start: 0.9515 (OUTLIER) cc_final: 0.8767 (t80) REVERT: DW 62 MET cc_start: 0.9366 (mmp) cc_final: 0.9102 (mmt) REVERT: DW 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9036 (t80) REVERT: DY 69 PHE cc_start: 0.9423 (OUTLIER) cc_final: 0.8833 (t80) REVERT: DY 95 LYS cc_start: 0.8842 (mmmt) cc_final: 0.8537 (mmmt) REVERT: DZ 69 PHE cc_start: 0.9391 (OUTLIER) cc_final: 0.8773 (t80) REVERT: DZ 93 MET cc_start: 0.9259 (tpp) cc_final: 0.8747 (tpp) REVERT: DZ 95 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8473 (mmmt) REVERT: D1 93 MET cc_start: 0.9159 (tpp) cc_final: 0.8612 (tpp) REVERT: D2 69 PHE cc_start: 0.9403 (OUTLIER) cc_final: 0.8742 (t80) REVERT: D3 95 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8463 (mmmt) outliers start: 542 outliers final: 228 residues processed: 2484 average time/residue: 1.1310 time to fit residues: 4974.7934 Evaluate side-chains 2474 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 2068 time to evaluate : 11.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 68 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain O residue 68 PHE Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 18 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 5 THR Chi-restraints excluded: chain 3 residue 34 PHE Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 7 residue 31 LEU Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 31 LEU Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 67 SER Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 68 PHE Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 76 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 18 LEU Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain u residue 68 PHE Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AA residue 76 LEU Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 67 SER Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AG residue 31 LEU Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 68 PHE Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AL residue 68 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 5 THR Chi-restraints excluded: chain AP residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 68 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A1 residue 34 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 68 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 68 PHE Chi-restraints excluded: chain A4 residue 18 LEU Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 68 PHE Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 34 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 68 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BG residue 68 PHE Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BI residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BL residue 18 LEU Chi-restraints excluded: chain BL residue 68 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 18 LEU Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 68 PHE Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 31 LEU Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 67 SER Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 68 PHE Chi-restraints excluded: chain B0 residue 18 LEU Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 68 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 67 SER Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CB residue 68 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 CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 44 ASN Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CE residue 68 PHE Chi-restraints excluded: chain CF residue 18 LEU Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CG residue 94 GLU Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CI residue 44 ASN Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 68 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 31 LEU Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CP residue 68 PHE Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 18 LEU Chi-restraints excluded: chain CY residue 68 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 67 SER Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C5 residue 76 LEU Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C7 residue 68 PHE Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C8 residue 94 GLU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DB residue 68 PHE Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 18 LEU Chi-restraints excluded: chain DC residue 89 ILE Chi-restraints excluded: chain DD residue 67 SER Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 68 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 44 ASN Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 62 MET Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 68 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DS residue 31 LEU Chi-restraints excluded: chain DS residue 67 SER Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 31 LEU Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 44 ASN Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain DZ residue 76 LEU Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 5.9990 chunk 1662 optimal weight: 0.9980 chunk 1516 optimal weight: 20.0000 chunk 1616 optimal weight: 0.8980 chunk 1661 optimal weight: 2.9990 chunk 973 optimal weight: 3.9990 chunk 704 optimal weight: 1.9990 chunk 1269 optimal weight: 0.6980 chunk 496 optimal weight: 4.9990 chunk 1460 optimal weight: 0.9990 chunk 1529 optimal weight: 5.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS K 56 HIS K 60 ASN N 56 HIS Q 56 HIS Q 60 ASN 8 56 HIS 8 60 ASN c 44 ASN c 56 HIS h 56 HIS AD 56 HIS AD 60 ASN AL 44 ASN AO 56 HIS AO 60 ASN A3 56 HIS A3 60 ASN A5 56 HIS A5 60 ASN A7 56 HIS BY 44 ASN B9 60 ASN CA 44 ASN CD 44 ASN CP 44 ASN CQ 56 HIS CQ 60 ASN C1 44 ASN C2 44 ASN C7 44 ASN C7 56 HIS C7 60 ASN DJ 44 ASN DM 56 HIS DM 60 ASN DO 44 ASN DR 44 ASN DT 44 ASN DY 44 ASN DZ 44 ASN D0 56 HIS D1 44 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.3183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 140200 Z= 0.239 Angle : 0.831 17.540 191800 Z= 0.391 Chirality : 0.047 0.370 25200 Planarity : 0.007 0.080 23000 Dihedral : 4.399 26.496 19000 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.79 % Favored : 95.14 % Rotamer: Outliers : 2.88 % Allowed : 20.97 % Favored : 76.15 % 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: 3.01 (0.06), residues: 18400 helix: 3.05 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.52 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISDE 56 PHE 0.017 0.001 PHEB7 66 TYR 0.011 0.000 TYRAJ 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 2757 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 2325 time to evaluate : 11.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.9164 (tpp) cc_final: 0.8621 (tpp) REVERT: B 95 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8358 (tmtt) REVERT: C 95 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8723 (tmtt) REVERT: D 62 MET cc_start: 0.9283 (mmm) cc_final: 0.9053 (mmp) REVERT: D 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9234 (t80) REVERT: D 95 LYS cc_start: 0.9044 (mmtt) cc_final: 0.8309 (tmtt) REVERT: E 68 PHE cc_start: 0.9452 (OUTLIER) cc_final: 0.9142 (t80) REVERT: E 95 LYS cc_start: 0.9029 (mmtt) cc_final: 0.8442 (tmtt) REVERT: F 68 PHE cc_start: 0.9543 (t80) cc_final: 0.9205 (t80) REVERT: F 69 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.8748 (t80) REVERT: F 95 LYS cc_start: 0.8894 (mmtt) cc_final: 0.8330 (tmtt) REVERT: G 68 PHE cc_start: 0.9447 (OUTLIER) cc_final: 0.9233 (t80) REVERT: G 95 LYS cc_start: 0.8980 (mmtt) cc_final: 0.8391 (tmtt) REVERT: H 68 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.9185 (t80) REVERT: H 95 LYS cc_start: 0.8958 (mmtt) cc_final: 0.8096 (tmtt) REVERT: J 68 PHE cc_start: 0.9447 (OUTLIER) cc_final: 0.9132 (t80) REVERT: L 68 PHE cc_start: 0.9388 (OUTLIER) cc_final: 0.9142 (t80) REVERT: M 68 PHE cc_start: 0.9463 (m-80) cc_final: 0.9148 (t80) REVERT: O 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7560 (t80) REVERT: P 8 PHE cc_start: 0.7802 (t80) cc_final: 0.7595 (t80) REVERT: Q 62 MET cc_start: 0.9384 (mmm) cc_final: 0.9127 (mmp) REVERT: R 68 PHE cc_start: 0.9469 (m-80) cc_final: 0.9236 (t80) REVERT: S 68 PHE cc_start: 0.9461 (OUTLIER) cc_final: 0.9252 (t80) REVERT: T 68 PHE cc_start: 0.9425 (OUTLIER) cc_final: 0.9206 (t80) REVERT: T 93 MET cc_start: 0.8946 (tpp) cc_final: 0.8569 (tpp) REVERT: U 68 PHE cc_start: 0.9394 (m-80) cc_final: 0.9157 (t80) REVERT: U 69 PHE cc_start: 0.9413 (OUTLIER) cc_final: 0.8549 (t80) REVERT: U 73 TYR cc_start: 0.9225 (m-80) cc_final: 0.8199 (m-80) REVERT: V 93 MET cc_start: 0.9170 (tpp) cc_final: 0.8684 (tpp) REVERT: W 68 PHE cc_start: 0.9466 (m-80) cc_final: 0.9168 (t80) REVERT: X 68 PHE cc_start: 0.9547 (t80) cc_final: 0.9198 (t80) REVERT: Y 68 PHE cc_start: 0.9432 (OUTLIER) cc_final: 0.9216 (t80) REVERT: Y 69 PHE cc_start: 0.9462 (OUTLIER) cc_final: 0.8770 (t80) REVERT: Y 95 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8564 (mmmt) REVERT: 0 68 PHE cc_start: 0.9491 (OUTLIER) cc_final: 0.9236 (t80) REVERT: 1 8 PHE cc_start: 0.7843 (t80) cc_final: 0.7625 (t80) REVERT: 1 69 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.8989 (t80) REVERT: 2 31 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8686 (mm) REVERT: 2 68 PHE cc_start: 0.9429 (OUTLIER) cc_final: 0.9225 (t80) REVERT: 3 68 PHE cc_start: 0.9428 (OUTLIER) cc_final: 0.9165 (t80) REVERT: 3 93 MET cc_start: 0.9240 (mmm) cc_final: 0.8905 (tpp) REVERT: 6 8 PHE cc_start: 0.7792 (t80) cc_final: 0.7499 (t80) REVERT: 6 68 PHE cc_start: 0.9438 (m-80) cc_final: 0.9183 (t80) REVERT: 6 93 MET cc_start: 0.9114 (tpp) cc_final: 0.8669 (tpp) REVERT: 7 31 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8735 (mm) REVERT: 7 62 MET cc_start: 0.9243 (mmp) cc_final: 0.8943 (mmp) REVERT: 8 93 MET cc_start: 0.8797 (tpp) cc_final: 0.8594 (mpp) REVERT: 9 68 PHE cc_start: 0.9463 (OUTLIER) cc_final: 0.9180 (t80) REVERT: 9 93 MET cc_start: 0.9064 (tpp) cc_final: 0.8763 (tpp) REVERT: b 68 PHE cc_start: 0.9503 (OUTLIER) cc_final: 0.9179 (t80) REVERT: b 95 LYS cc_start: 0.8820 (mmmt) cc_final: 0.8377 (mmmt) REVERT: c 68 PHE cc_start: 0.9464 (OUTLIER) cc_final: 0.9257 (t80) REVERT: c 95 LYS cc_start: 0.8766 (mmmt) cc_final: 0.8499 (mmmt) REVERT: d 68 PHE cc_start: 0.9475 (OUTLIER) cc_final: 0.9115 (t80) REVERT: d 93 MET cc_start: 0.9083 (tpp) cc_final: 0.8566 (tpp) REVERT: e 68 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.9198 (t80) REVERT: e 69 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.8648 (t80) REVERT: f 62 MET cc_start: 0.9357 (mmp) cc_final: 0.9000 (mmp) REVERT: f 93 MET cc_start: 0.8990 (tpp) cc_final: 0.8493 (tpp) REVERT: f 95 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8513 (mmmt) REVERT: g 8 PHE cc_start: 0.7815 (t80) cc_final: 0.7580 (t80) REVERT: g 68 PHE cc_start: 0.9339 (m-80) cc_final: 0.9078 (t80) REVERT: g 69 PHE cc_start: 0.9424 (OUTLIER) cc_final: 0.8680 (t80) REVERT: g 93 MET cc_start: 0.8999 (tpp) cc_final: 0.8664 (tpp) REVERT: h 31 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8652 (mm) REVERT: i 8 PHE cc_start: 0.7725 (t80) cc_final: 0.7491 (t80) REVERT: i 62 MET cc_start: 0.9401 (mmm) cc_final: 0.8964 (mmm) REVERT: i 68 PHE cc_start: 0.9385 (m-80) cc_final: 0.9172 (t80) REVERT: i 93 MET cc_start: 0.9225 (tpp) cc_final: 0.8492 (mpp) REVERT: j 93 MET cc_start: 0.9134 (tpp) cc_final: 0.8648 (tpp) REVERT: k 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9110 (t80) REVERT: l 69 PHE cc_start: 0.9424 (OUTLIER) cc_final: 0.8823 (t80) REVERT: m 68 PHE cc_start: 0.9392 (t80) cc_final: 0.9089 (t80) REVERT: m 95 LYS cc_start: 0.8810 (mmmt) cc_final: 0.8567 (mmmt) REVERT: n 68 PHE cc_start: 0.9297 (OUTLIER) cc_final: 0.9063 (t80) REVERT: n 93 MET cc_start: 0.9099 (mmm) cc_final: 0.8693 (tpp) REVERT: o 8 PHE cc_start: 0.8183 (t80) cc_final: 0.7982 (t80) REVERT: o 93 MET cc_start: 0.9191 (mmm) cc_final: 0.8927 (tpp) REVERT: o 95 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8444 (mmmt) REVERT: p 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9080 (t80) REVERT: q 68 PHE cc_start: 0.9271 (m-80) cc_final: 0.8905 (t80) REVERT: q 93 MET cc_start: 0.8999 (tpp) cc_final: 0.8658 (tpp) REVERT: s 69 PHE cc_start: 0.9404 (OUTLIER) cc_final: 0.8727 (t80) REVERT: s 93 MET cc_start: 0.9012 (tpp) cc_final: 0.8759 (tpp) REVERT: u 93 MET cc_start: 0.9027 (tpp) cc_final: 0.8579 (tpp) REVERT: v 95 LYS cc_start: 0.8556 (mmmt) cc_final: 0.8341 (mmmt) REVERT: w 62 MET cc_start: 0.9370 (mmm) cc_final: 0.9161 (mmp) REVERT: w 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9157 (t80) REVERT: x 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9044 (t80) REVERT: x 69 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.8872 (t80) REVERT: x 95 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8458 (mmmt) REVERT: y 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9129 (t80) REVERT: y 95 LYS cc_start: 0.8649 (mmmt) cc_final: 0.8432 (mmmt) REVERT: z 62 MET cc_start: 0.9274 (mmp) cc_final: 0.8804 (mmp) REVERT: AA 68 PHE cc_start: 0.9377 (m-80) cc_final: 0.9045 (t80) REVERT: AA 95 LYS cc_start: 0.8535 (mmmt) cc_final: 0.8227 (mmmt) REVERT: AC 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.8987 (t80) REVERT: AC 93 MET cc_start: 0.8979 (tpp) cc_final: 0.8491 (mpp) REVERT: AC 95 LYS cc_start: 0.8712 (mmmt) cc_final: 0.8423 (mmmt) REVERT: AD 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9154 (t80) REVERT: AD 93 MET cc_start: 0.9288 (mmm) cc_final: 0.9071 (mmm) REVERT: AE 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9084 (t80) REVERT: AF 68 PHE cc_start: 0.9365 (m-80) cc_final: 0.9106 (t80) REVERT: AG 68 PHE cc_start: 0.9339 (t80) cc_final: 0.9060 (t80) REVERT: AH 68 PHE cc_start: 0.9296 (OUTLIER) cc_final: 0.8993 (t80) REVERT: AI 93 MET cc_start: 0.9065 (tpp) cc_final: 0.8693 (tpp) REVERT: AJ 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9074 (t80) REVERT: AK 68 PHE cc_start: 0.9327 (m-80) cc_final: 0.9101 (t80) REVERT: AM 68 PHE cc_start: 0.9448 (OUTLIER) cc_final: 0.9114 (t80) REVERT: AN 31 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8974 (mm) REVERT: AN 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.9149 (t80) REVERT: AN 93 MET cc_start: 0.9247 (tpp) cc_final: 0.8710 (tpp) REVERT: AO 68 PHE cc_start: 0.9313 (OUTLIER) cc_final: 0.9059 (t80) REVERT: AP 8 PHE cc_start: 0.8067 (t80) cc_final: 0.7779 (t80) REVERT: AP 69 PHE cc_start: 0.9402 (OUTLIER) cc_final: 0.8765 (t80) REVERT: AQ 95 LYS cc_start: 0.8772 (mmmt) cc_final: 0.8514 (mmmt) REVERT: AR 8 PHE cc_start: 0.7712 (t80) cc_final: 0.7432 (t80) REVERT: AR 69 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.8843 (t80) REVERT: AR 93 MET cc_start: 0.9114 (mmm) cc_final: 0.8807 (tpp) REVERT: AR 95 LYS cc_start: 0.8932 (mmmt) cc_final: 0.8714 (mmmt) REVERT: AS 68 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.9099 (t80) REVERT: AS 93 MET cc_start: 0.9186 (tpp) cc_final: 0.8914 (tpp) REVERT: AT 69 PHE cc_start: 0.9428 (OUTLIER) cc_final: 0.8735 (t80) REVERT: AV 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9161 (t80) REVERT: AW 68 PHE cc_start: 0.9300 (m-80) cc_final: 0.9041 (t80) REVERT: AW 93 MET cc_start: 0.9217 (mmm) cc_final: 0.8811 (tpp) REVERT: AW 95 LYS cc_start: 0.8847 (mmmt) cc_final: 0.8630 (mmmt) REVERT: AX 68 PHE cc_start: 0.9402 (t80) cc_final: 0.9074 (t80) REVERT: AY 68 PHE cc_start: 0.9338 (OUTLIER) cc_final: 0.9087 (t80) REVERT: AY 93 MET cc_start: 0.8944 (tpp) cc_final: 0.8460 (tpp) REVERT: AZ 8 PHE cc_start: 0.7853 (t80) cc_final: 0.7517 (t80) REVERT: AZ 68 PHE cc_start: 0.9368 (m-80) cc_final: 0.9122 (t80) REVERT: A2 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8693 (tpp) REVERT: A3 95 LYS cc_start: 0.8728 (mmmt) cc_final: 0.8433 (mmmt) REVERT: A4 68 PHE cc_start: 0.9397 (OUTLIER) cc_final: 0.9072 (t80) REVERT: A4 69 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.8571 (t80) REVERT: A5 62 MET cc_start: 0.9417 (mmm) cc_final: 0.9189 (mmp) REVERT: A5 93 MET cc_start: 0.9115 (tpp) cc_final: 0.8782 (tpp) REVERT: A5 94 GLU cc_start: 0.8234 (pm20) cc_final: 0.7726 (pm20) REVERT: A5 95 LYS cc_start: 0.8921 (mmtt) cc_final: 0.8668 (mmtt) REVERT: A6 18 LEU cc_start: 0.9789 (tp) cc_final: 0.9589 (mt) REVERT: A6 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9017 (t80) REVERT: A7 68 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.9146 (t80) REVERT: A7 95 LYS cc_start: 0.8438 (mmmt) cc_final: 0.8095 (mmmt) REVERT: A8 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9103 (t80) REVERT: BA 62 MET cc_start: 0.9242 (mmp) cc_final: 0.8938 (mmp) REVERT: BC 69 PHE cc_start: 0.9455 (OUTLIER) cc_final: 0.8940 (t80) REVERT: A 68 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.8973 (t80) REVERT: A 93 MET cc_start: 0.9219 (mmm) cc_final: 0.9018 (tpp) REVERT: BD 8 PHE cc_start: 0.7889 (t80) cc_final: 0.7683 (t80) REVERT: BD 69 PHE cc_start: 0.9437 (OUTLIER) cc_final: 0.8715 (t80) REVERT: BD 93 MET cc_start: 0.9207 (tpp) cc_final: 0.8740 (tpp) REVERT: BD 95 LYS cc_start: 0.8673 (mmmt) cc_final: 0.8407 (mmmt) REVERT: BE 44 ASN cc_start: 0.9048 (m110) cc_final: 0.8770 (p0) REVERT: BF 8 PHE cc_start: 0.7665 (t80) cc_final: 0.7421 (t80) REVERT: BF 93 MET cc_start: 0.8899 (tpp) cc_final: 0.8386 (mpp) REVERT: BG 95 LYS cc_start: 0.8659 (mmmt) cc_final: 0.8414 (mmmt) REVERT: BH 31 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8807 (mm) REVERT: BH 68 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.9113 (t80) REVERT: BI 68 PHE cc_start: 0.9404 (OUTLIER) cc_final: 0.8966 (t80) REVERT: BK 69 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8745 (t80) REVERT: BK 93 MET cc_start: 0.9068 (tpp) cc_final: 0.8528 (tpp) REVERT: BM 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9168 (t80) REVERT: BM 93 MET cc_start: 0.9012 (tpp) cc_final: 0.8684 (tpp) REVERT: BN 68 PHE cc_start: 0.9347 (OUTLIER) cc_final: 0.8832 (t80) REVERT: BO 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9129 (t80) REVERT: BO 95 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8518 (mmmt) REVERT: BP 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9070 (t80) REVERT: BP 69 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.8582 (t80) REVERT: BQ 95 LYS cc_start: 0.8648 (mmmt) cc_final: 0.8330 (mmmt) REVERT: BR 31 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8814 (mm) REVERT: BR 68 PHE cc_start: 0.9275 (OUTLIER) cc_final: 0.9058 (t80) REVERT: BS 26 LEU cc_start: 0.9502 (mt) cc_final: 0.9286 (mp) REVERT: BU 8 PHE cc_start: 0.7794 (t80) cc_final: 0.7563 (t80) REVERT: BU 93 MET cc_start: 0.9204 (tpp) cc_final: 0.8757 (tpp) REVERT: BV 31 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8707 (mm) REVERT: BV 93 MET cc_start: 0.8925 (tpp) cc_final: 0.8553 (tpp) REVERT: BW 8 PHE cc_start: 0.7778 (t80) cc_final: 0.7573 (t80) REVERT: BW 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9094 (t80) REVERT: BY 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9140 (t80) REVERT: BY 93 MET cc_start: 0.9147 (tpp) cc_final: 0.8882 (tpp) REVERT: BZ 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.9004 (t80) REVERT: BZ 95 LYS cc_start: 0.8706 (mmmt) cc_final: 0.8372 (mmmt) REVERT: B0 68 PHE cc_start: 0.9439 (t80) cc_final: 0.9118 (t80) REVERT: B0 95 LYS cc_start: 0.8581 (mmmt) cc_final: 0.8322 (mmmt) REVERT: B1 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9038 (t80) REVERT: B1 69 PHE cc_start: 0.9436 (OUTLIER) cc_final: 0.8858 (t80) REVERT: B1 93 MET cc_start: 0.9184 (mmm) cc_final: 0.8780 (tpp) REVERT: B1 94 GLU cc_start: 0.8495 (pm20) cc_final: 0.7954 (pm20) REVERT: B1 95 LYS cc_start: 0.8887 (mmmt) cc_final: 0.8558 (mmmt) REVERT: B2 68 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.9080 (t80) REVERT: B2 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8749 (mpp) REVERT: B4 69 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.8630 (t80) REVERT: B6 68 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.9055 (t80) REVERT: B7 68 PHE cc_start: 0.9409 (OUTLIER) cc_final: 0.9070 (t80) REVERT: B7 95 LYS cc_start: 0.8834 (mmmt) cc_final: 0.8484 (mmmt) REVERT: B8 68 PHE cc_start: 0.9307 (t80) cc_final: 0.8862 (t80) REVERT: B8 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8709 (tpp) REVERT: B9 68 PHE cc_start: 0.9312 (m-80) cc_final: 0.9007 (t80) REVERT: B9 69 PHE cc_start: 0.9433 (OUTLIER) cc_final: 0.8904 (t80) REVERT: B9 93 MET cc_start: 0.9175 (mmm) cc_final: 0.8844 (mpp) REVERT: B9 95 LYS cc_start: 0.8886 (mmmt) cc_final: 0.8497 (mmmt) REVERT: CA 68 PHE cc_start: 0.9458 (t80) cc_final: 0.9239 (t80) REVERT: CB 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9083 (t80) REVERT: CB 73 TYR cc_start: 0.9383 (m-80) cc_final: 0.9126 (m-80) REVERT: CB 93 MET cc_start: 0.9091 (tpp) cc_final: 0.8622 (tpp) REVERT: CC 18 LEU cc_start: 0.9782 (tp) cc_final: 0.9550 (mt) REVERT: CC 68 PHE cc_start: 0.9332 (m-80) cc_final: 0.9099 (t80) REVERT: CC 93 MET cc_start: 0.9087 (tpp) cc_final: 0.8626 (tpp) REVERT: CC 95 LYS cc_start: 0.8763 (mmmt) cc_final: 0.8475 (mmmt) REVERT: CD 68 PHE cc_start: 0.9318 (OUTLIER) cc_final: 0.9031 (t80) REVERT: CD 69 PHE cc_start: 0.9400 (OUTLIER) cc_final: 0.8739 (t80) REVERT: CG 68 PHE cc_start: 0.9289 (OUTLIER) cc_final: 0.8998 (t80) REVERT: CH 68 PHE cc_start: 0.9409 (OUTLIER) cc_final: 0.9075 (t80) REVERT: CI 68 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9155 (t80) REVERT: CI 95 LYS cc_start: 0.8783 (mmmt) cc_final: 0.8527 (mmmt) REVERT: CJ 93 MET cc_start: 0.9246 (mmm) cc_final: 0.8852 (tpp) REVERT: CL 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9085 (t80) REVERT: CL 93 MET cc_start: 0.9067 (tpp) cc_final: 0.8718 (tpp) REVERT: CM 69 PHE cc_start: 0.9400 (OUTLIER) cc_final: 0.8776 (t80) REVERT: CM 93 MET cc_start: 0.9114 (tpp) cc_final: 0.8834 (tpp) REVERT: CM 95 LYS cc_start: 0.8722 (mmmt) cc_final: 0.8434 (mmmt) REVERT: CN 62 MET cc_start: 0.9328 (mmp) cc_final: 0.9100 (mmp) REVERT: CO 68 PHE cc_start: 0.9378 (t80) cc_final: 0.8904 (t80) REVERT: CO 95 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8364 (mmmt) REVERT: CQ 68 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.9006 (t80) REVERT: CQ 93 MET cc_start: 0.9060 (tpp) cc_final: 0.8537 (mpp) REVERT: CQ 95 LYS cc_start: 0.8807 (mmmt) cc_final: 0.8500 (mmmt) REVERT: CR 8 PHE cc_start: 0.7717 (t80) cc_final: 0.7514 (t80) REVERT: CR 68 PHE cc_start: 0.9388 (t80) cc_final: 0.9132 (t80) REVERT: CS 68 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.9099 (t80) REVERT: CT 69 PHE cc_start: 0.9398 (OUTLIER) cc_final: 0.8995 (t80) REVERT: CT 95 LYS cc_start: 0.8598 (mmmt) cc_final: 0.8297 (mmmt) REVERT: CU 62 MET cc_start: 0.9250 (mmp) cc_final: 0.9011 (mmp) REVERT: CU 69 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.8502 (t80) REVERT: CV 68 PHE cc_start: 0.9319 (OUTLIER) cc_final: 0.9095 (t80) REVERT: CV 69 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.8422 (t80) REVERT: CV 73 TYR cc_start: 0.9311 (m-10) cc_final: 0.8462 (m-80) REVERT: CW 95 LYS cc_start: 0.8691 (mmmt) cc_final: 0.8408 (mmmt) REVERT: CX 62 MET cc_start: 0.9288 (mmm) cc_final: 0.9033 (mmp) REVERT: CY 68 PHE cc_start: 0.9306 (m-80) cc_final: 0.9047 (t80) REVERT: CY 69 PHE cc_start: 0.9377 (OUTLIER) cc_final: 0.9013 (m-80) REVERT: CZ 31 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.9010 (mm) REVERT: CZ 68 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.9128 (t80) REVERT: CZ 69 PHE cc_start: 0.9415 (OUTLIER) cc_final: 0.9000 (t80) REVERT: C0 93 MET cc_start: 0.9131 (tpp) cc_final: 0.8848 (tpp) REVERT: C1 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9011 (t80) REVERT: C1 93 MET cc_start: 0.9269 (mmm) cc_final: 0.8916 (tpp) REVERT: C2 5 THR cc_start: 0.7556 (t) cc_final: 0.7133 (t) REVERT: C2 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9092 (t80) REVERT: C2 95 LYS cc_start: 0.8597 (mmmt) cc_final: 0.8272 (mmmt) REVERT: C3 8 PHE cc_start: 0.7716 (t80) cc_final: 0.7461 (t80) REVERT: C3 95 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8466 (mmmt) REVERT: C4 69 PHE cc_start: 0.9353 (OUTLIER) cc_final: 0.8604 (t80) REVERT: C5 68 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.9034 (t80) REVERT: C5 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8419 (mpp) REVERT: C8 69 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.8652 (t80) REVERT: C9 62 MET cc_start: 0.9440 (mmm) cc_final: 0.9174 (mmp) REVERT: C9 93 MET cc_start: 0.9028 (tpp) cc_final: 0.8712 (tpp) REVERT: DA 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9094 (t80) REVERT: DA 93 MET cc_start: 0.9027 (tpp) cc_final: 0.8455 (mpp) REVERT: DB 95 LYS cc_start: 0.8686 (mmmt) cc_final: 0.8257 (mmmt) REVERT: DD 8 PHE cc_start: 0.7510 (t80) cc_final: 0.7258 (t80) REVERT: DD 62 MET cc_start: 0.9356 (mmm) cc_final: 0.9138 (mmp) REVERT: DD 95 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8456 (mmmt) REVERT: DE 68 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.9085 (t80) REVERT: DE 69 PHE cc_start: 0.9407 (OUTLIER) cc_final: 0.8780 (t80) REVERT: DF 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9160 (t80) REVERT: DF 93 MET cc_start: 0.9122 (tpp) cc_final: 0.8581 (tpp) REVERT: DG 31 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8948 (mm) REVERT: DG 69 PHE cc_start: 0.9412 (OUTLIER) cc_final: 0.8913 (t80) REVERT: DI 68 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9015 (t80) REVERT: DI 69 PHE cc_start: 0.9396 (OUTLIER) cc_final: 0.8769 (t80) REVERT: DJ 68 PHE cc_start: 0.9430 (t80) cc_final: 0.9201 (t80) REVERT: DL 68 PHE cc_start: 0.9389 (OUTLIER) cc_final: 0.9071 (t80) REVERT: DL 93 MET cc_start: 0.9098 (tpp) cc_final: 0.8801 (tpp) REVERT: DM 68 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9112 (t80) REVERT: DN 69 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.8704 (t80) REVERT: DP 68 PHE cc_start: 0.9371 (m-80) cc_final: 0.9154 (t80) REVERT: DP 69 PHE cc_start: 0.9376 (OUTLIER) cc_final: 0.9013 (t80) REVERT: DP 93 MET cc_start: 0.9152 (tpp) cc_final: 0.8596 (tpp) REVERT: DP 95 LYS cc_start: 0.8761 (mmmt) cc_final: 0.8478 (mmmt) REVERT: DR 69 PHE cc_start: 0.9440 (OUTLIER) cc_final: 0.8759 (t80) REVERT: DS 8 PHE cc_start: 0.7914 (t80) cc_final: 0.7685 (t80) REVERT: DS 62 MET cc_start: 0.9432 (mmm) cc_final: 0.9164 (mmp) REVERT: DS 95 LYS cc_start: 0.8750 (mmmt) cc_final: 0.8474 (mmmt) REVERT: DT 68 PHE cc_start: 0.9363 (OUTLIER) cc_final: 0.9143 (t80) REVERT: DU 69 PHE cc_start: 0.9280 (OUTLIER) cc_final: 0.8698 (t80) REVERT: DU 93 MET cc_start: 0.8685 (tpp) cc_final: 0.7832 (mpp) REVERT: DV 31 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8828 (mm) REVERT: DV 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.9162 (t80) REVERT: DV 93 MET cc_start: 0.9268 (mmm) cc_final: 0.8980 (mmm) REVERT: DW 62 MET cc_start: 0.9358 (mmp) cc_final: 0.9126 (mmt) REVERT: DW 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9077 (t80) REVERT: DY 95 LYS cc_start: 0.8825 (mmmt) cc_final: 0.8511 (mmmt) REVERT: DZ 69 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.8937 (t80) REVERT: DZ 93 MET cc_start: 0.9230 (tpp) cc_final: 0.8698 (tpp) REVERT: DZ 95 LYS cc_start: 0.8685 (mmmt) cc_final: 0.8446 (mmmt) REVERT: D2 69 PHE cc_start: 0.9277 (OUTLIER) cc_final: 0.8759 (t80) REVERT: D3 95 LYS cc_start: 0.8694 (mmmt) cc_final: 0.8308 (mmmt) outliers start: 432 outliers final: 183 residues processed: 2562 average time/residue: 1.0900 time to fit residues: 4938.3645 Evaluate side-chains 2438 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 2131 time to evaluate : 10.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 95 LYS Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 68 PHE Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain O residue 67 SER Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain S residue 18 LEU Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 31 LEU Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 3 residue 34 PHE Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 7 residue 31 LEU Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain b residue 68 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 68 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 67 SER Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain n residue 68 PHE Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain q residue 18 LEU Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 18 LEU Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 68 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AD residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AH residue 68 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AJ residue 89 ILE Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AN residue 68 PHE Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AO residue 89 ILE Chi-restraints excluded: chain AP residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A1 residue 34 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 68 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A4 residue 18 LEU Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 34 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 68 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 5 THR Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BM residue 68 PHE Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BR residue 68 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 68 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 31 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BW residue 89 ILE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 68 PHE Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 18 LEU Chi-restraints excluded: chain B4 residue 68 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 68 PHE Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B7 residue 68 PHE Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 5 THR Chi-restraints excluded: chain CD residue 44 ASN Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CD residue 89 ILE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 18 LEU Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 67 SER Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CG residue 94 GLU Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CN residue 89 ILE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CP residue 18 LEU Chi-restraints excluded: chain CQ residue 68 PHE Chi-restraints excluded: chain CS residue 68 PHE Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 18 LEU Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C1 residue 68 PHE Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C8 residue 94 GLU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 18 LEU Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DF residue 68 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DI residue 76 LEU Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 18 LEU Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 44 ASN Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DT residue 44 ASN Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 31 LEU Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DZ residue 44 ASN Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D1 residue 44 ASN Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 0.7980 chunk 1061 optimal weight: 8.9990 chunk 1709 optimal weight: 7.9990 chunk 1043 optimal weight: 10.0000 chunk 811 optimal weight: 5.9990 chunk 1188 optimal weight: 0.5980 chunk 1793 optimal weight: 5.9990 chunk 1650 optimal weight: 5.9990 chunk 1427 optimal weight: 0.9980 chunk 148 optimal weight: 0.9980 chunk 1103 optimal weight: 0.2980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 60 ASN K 60 ASN L 56 HIS L 60 ASN Q 60 ASN Z 56 HIS 8 60 ASN c 44 ASN f 56 HIS f 60 ASN h 60 ASN u 56 HIS u 60 ASN AJ 60 ASN AL 44 ASN AO 60 ASN A3 60 ASN A5 60 ASN A7 60 ASN A8 56 HIS A8 60 ASN BW 56 HIS BW 60 ASN B1 56 HIS CA 44 ASN CE 44 ASN CL 56 HIS CM 56 HIS CN 44 ASN CP 44 ASN CQ 60 ASN CT 56 HIS CU 44 ASN C7 60 ASN C9 56 HIS C9 60 ASN DC 44 ASN DJ 44 ASN DM 60 ASN DO 44 ASN DP 56 HIS DW 56 HIS DW 60 ASN DY 44 ASN DZ 44 ASN D0 60 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8630 moved from start: 0.3399 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 140200 Z= 0.237 Angle : 0.870 19.279 191800 Z= 0.403 Chirality : 0.049 0.433 25200 Planarity : 0.008 0.078 23000 Dihedral : 4.414 28.574 19000 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.56 % Favored : 94.39 % Rotamer: Outliers : 2.25 % Allowed : 22.40 % Favored : 75.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.76 (0.06), residues: 18400 helix: 2.88 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.61 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HISCT 56 PHE 0.020 0.001 PHEBG 34 TYR 0.013 0.000 TYRBW 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 2679 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 2342 time to evaluate : 11.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 95 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8362 (tmtt) REVERT: C 95 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8592 (tmtt) REVERT: D 62 MET cc_start: 0.9279 (mmm) cc_final: 0.9079 (mmp) REVERT: D 68 PHE cc_start: 0.9469 (OUTLIER) cc_final: 0.9220 (t80) REVERT: D 95 LYS cc_start: 0.8990 (mmtt) cc_final: 0.8309 (tmtt) REVERT: E 68 PHE cc_start: 0.9446 (OUTLIER) cc_final: 0.9130 (t80) REVERT: E 95 LYS cc_start: 0.9043 (mmtt) cc_final: 0.8465 (tmtt) REVERT: F 69 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.8717 (t80) REVERT: F 95 LYS cc_start: 0.8764 (mmtt) cc_final: 0.8175 (tmtt) REVERT: G 95 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8341 (tmtt) REVERT: H 68 PHE cc_start: 0.9434 (m-80) cc_final: 0.9168 (t80) REVERT: H 95 LYS cc_start: 0.8946 (mmtt) cc_final: 0.8100 (tmtt) REVERT: J 68 PHE cc_start: 0.9427 (OUTLIER) cc_final: 0.9201 (t80) REVERT: K 62 MET cc_start: 0.9384 (mmm) cc_final: 0.9180 (mmp) REVERT: L 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9164 (t80) REVERT: M 68 PHE cc_start: 0.9463 (m-80) cc_final: 0.9153 (t80) REVERT: N 68 PHE cc_start: 0.9398 (t80) cc_final: 0.9174 (t80) REVERT: O 8 PHE cc_start: 0.7749 (t80) cc_final: 0.7540 (t80) REVERT: Q 62 MET cc_start: 0.9382 (mmm) cc_final: 0.9148 (mmp) REVERT: R 68 PHE cc_start: 0.9419 (m-80) cc_final: 0.9204 (t80) REVERT: T 68 PHE cc_start: 0.9390 (OUTLIER) cc_final: 0.9149 (t80) REVERT: T 73 TYR cc_start: 0.9210 (m-10) cc_final: 0.8896 (m-80) REVERT: U 68 PHE cc_start: 0.9377 (m-80) cc_final: 0.9136 (t80) REVERT: U 69 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.8471 (t80) REVERT: V 93 MET cc_start: 0.9206 (tpp) cc_final: 0.8685 (tpp) REVERT: W 68 PHE cc_start: 0.9454 (m-80) cc_final: 0.9163 (t80) REVERT: X 68 PHE cc_start: 0.9551 (OUTLIER) cc_final: 0.9250 (t80) REVERT: Y 68 PHE cc_start: 0.9392 (OUTLIER) cc_final: 0.9169 (t80) REVERT: Y 69 PHE cc_start: 0.9395 (OUTLIER) cc_final: 0.8746 (t80) REVERT: Y 93 MET cc_start: 0.9154 (mmm) cc_final: 0.8937 (tpp) REVERT: 0 68 PHE cc_start: 0.9439 (OUTLIER) cc_final: 0.9181 (t80) REVERT: 1 8 PHE cc_start: 0.7771 (t80) cc_final: 0.7570 (t80) REVERT: 1 68 PHE cc_start: 0.9502 (t80) cc_final: 0.9298 (t80) REVERT: 1 69 PHE cc_start: 0.9294 (OUTLIER) cc_final: 0.8878 (t80) REVERT: 2 31 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8666 (mm) REVERT: 2 93 MET cc_start: 0.9267 (mmm) cc_final: 0.8855 (tpp) REVERT: 3 68 PHE cc_start: 0.9428 (OUTLIER) cc_final: 0.9161 (t80) REVERT: 3 93 MET cc_start: 0.9278 (mmm) cc_final: 0.8885 (tpp) REVERT: 5 93 MET cc_start: 0.8965 (tpp) cc_final: 0.8682 (tpp) REVERT: 6 8 PHE cc_start: 0.7683 (t80) cc_final: 0.7459 (t80) REVERT: 6 68 PHE cc_start: 0.9410 (m-80) cc_final: 0.9175 (t80) REVERT: 6 93 MET cc_start: 0.9048 (tpp) cc_final: 0.8478 (tpp) REVERT: 7 31 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8643 (mm) REVERT: 7 44 ASN cc_start: 0.8942 (m110) cc_final: 0.8708 (p0) REVERT: 7 62 MET cc_start: 0.9228 (mmp) cc_final: 0.8947 (mmp) REVERT: 9 68 PHE cc_start: 0.9451 (OUTLIER) cc_final: 0.9175 (t80) REVERT: 9 93 MET cc_start: 0.9053 (tpp) cc_final: 0.8691 (tpp) REVERT: a 68 PHE cc_start: 0.9422 (t80) cc_final: 0.9170 (t80) REVERT: b 68 PHE cc_start: 0.9497 (OUTLIER) cc_final: 0.9156 (t80) REVERT: b 95 LYS cc_start: 0.8815 (mmmt) cc_final: 0.8364 (mmmt) REVERT: d 68 PHE cc_start: 0.9482 (OUTLIER) cc_final: 0.9144 (t80) REVERT: d 93 MET cc_start: 0.9024 (tpp) cc_final: 0.8569 (tpp) REVERT: e 68 PHE cc_start: 0.9430 (OUTLIER) cc_final: 0.9167 (t80) REVERT: e 69 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.8726 (t80) REVERT: f 62 MET cc_start: 0.9371 (mmp) cc_final: 0.9153 (mmp) REVERT: f 68 PHE cc_start: 0.9310 (t80) cc_final: 0.9073 (t80) REVERT: f 94 GLU cc_start: 0.7974 (pm20) cc_final: 0.7676 (pm20) REVERT: f 95 LYS cc_start: 0.8741 (mmmt) cc_final: 0.8231 (mmmt) REVERT: g 8 PHE cc_start: 0.7777 (t80) cc_final: 0.7514 (t80) REVERT: g 68 PHE cc_start: 0.9301 (m-80) cc_final: 0.9045 (t80) REVERT: g 69 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.8716 (t80) REVERT: g 93 MET cc_start: 0.8939 (tpp) cc_final: 0.8436 (tpp) REVERT: h 31 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8601 (mm) REVERT: i 8 PHE cc_start: 0.7810 (t80) cc_final: 0.7592 (t80) REVERT: i 62 MET cc_start: 0.9412 (mmm) cc_final: 0.8965 (mmm) REVERT: i 68 PHE cc_start: 0.9363 (m-80) cc_final: 0.9153 (t80) REVERT: j 93 MET cc_start: 0.9055 (tpp) cc_final: 0.8541 (tpp) REVERT: k 68 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.9098 (t80) REVERT: l 68 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9104 (t80) REVERT: l 69 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.8832 (t80) REVERT: m 68 PHE cc_start: 0.9406 (t80) cc_final: 0.9097 (t80) REVERT: m 95 LYS cc_start: 0.8764 (mmmt) cc_final: 0.8509 (mmmt) REVERT: n 68 PHE cc_start: 0.9283 (m-80) cc_final: 0.9037 (t80) REVERT: o 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9036 (t80) REVERT: p 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9046 (t80) REVERT: q 68 PHE cc_start: 0.9264 (m-80) cc_final: 0.8917 (t80) REVERT: s 69 PHE cc_start: 0.9275 (OUTLIER) cc_final: 0.8685 (t80) REVERT: t 68 PHE cc_start: 0.9413 (t80) cc_final: 0.9128 (t80) REVERT: u 93 MET cc_start: 0.9003 (tpp) cc_final: 0.8543 (tpp) REVERT: x 68 PHE cc_start: 0.9313 (m-80) cc_final: 0.9000 (t80) REVERT: x 69 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.8888 (t80) REVERT: x 93 MET cc_start: 0.8806 (mmm) cc_final: 0.8447 (mpp) REVERT: x 95 LYS cc_start: 0.8801 (mmmt) cc_final: 0.8427 (mmmt) REVERT: y 68 PHE cc_start: 0.9368 (OUTLIER) cc_final: 0.9162 (t80) REVERT: y 69 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.8772 (t80) REVERT: y 95 LYS cc_start: 0.8623 (mmmt) cc_final: 0.8226 (mmmt) REVERT: z 62 MET cc_start: 0.9282 (mmp) cc_final: 0.8824 (mmp) REVERT: AA 68 PHE cc_start: 0.9330 (m-80) cc_final: 0.9022 (t80) REVERT: AA 95 LYS cc_start: 0.8411 (mmmt) cc_final: 0.8204 (mmmt) REVERT: AC 68 PHE cc_start: 0.9317 (OUTLIER) cc_final: 0.8978 (t80) REVERT: AC 93 MET cc_start: 0.9000 (tpp) cc_final: 0.8515 (mpp) REVERT: AC 95 LYS cc_start: 0.8611 (mmmt) cc_final: 0.8314 (mmmt) REVERT: AD 62 MET cc_start: 0.9354 (mmm) cc_final: 0.9030 (mmp) REVERT: AE 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9120 (t80) REVERT: AE 93 MET cc_start: 0.9093 (mmm) cc_final: 0.8864 (tpp) REVERT: AF 68 PHE cc_start: 0.9329 (m-80) cc_final: 0.9065 (t80) REVERT: AG 68 PHE cc_start: 0.9352 (t80) cc_final: 0.9069 (t80) REVERT: AH 68 PHE cc_start: 0.9262 (m-80) cc_final: 0.8974 (t80) REVERT: AI 68 PHE cc_start: 0.9309 (t80) cc_final: 0.8770 (t80) REVERT: AJ 68 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.9058 (t80) REVERT: AJ 93 MET cc_start: 0.8893 (tpp) cc_final: 0.8530 (tpp) REVERT: AK 68 PHE cc_start: 0.9312 (m-80) cc_final: 0.9096 (t80) REVERT: AL 68 PHE cc_start: 0.9375 (t80) cc_final: 0.8845 (t80) REVERT: AM 68 PHE cc_start: 0.9399 (OUTLIER) cc_final: 0.9054 (t80) REVERT: AN 31 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8989 (mm) REVERT: AO 68 PHE cc_start: 0.9332 (OUTLIER) cc_final: 0.9058 (t80) REVERT: AP 8 PHE cc_start: 0.7975 (t80) cc_final: 0.7734 (t80) REVERT: AP 69 PHE cc_start: 0.9275 (OUTLIER) cc_final: 0.8707 (t80) REVERT: AQ 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8452 (mmmt) REVERT: AR 8 PHE cc_start: 0.7783 (t80) cc_final: 0.7533 (t80) REVERT: AR 69 PHE cc_start: 0.9242 (OUTLIER) cc_final: 0.8703 (t80) REVERT: AR 93 MET cc_start: 0.9076 (mmm) cc_final: 0.8726 (tpp) REVERT: AR 94 GLU cc_start: 0.8551 (pm20) cc_final: 0.7642 (pm20) REVERT: AR 95 LYS cc_start: 0.8938 (mmmt) cc_final: 0.8604 (mmmt) REVERT: AS 68 PHE cc_start: 0.9431 (OUTLIER) cc_final: 0.9099 (t80) REVERT: AS 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8803 (tpp) REVERT: AT 69 PHE cc_start: 0.9291 (OUTLIER) cc_final: 0.8658 (t80) REVERT: AU 93 MET cc_start: 0.9151 (tpp) cc_final: 0.8843 (tpp) REVERT: AV 68 PHE cc_start: 0.9356 (OUTLIER) cc_final: 0.9147 (t80) REVERT: AW 68 PHE cc_start: 0.9283 (m-80) cc_final: 0.8988 (t80) REVERT: AW 93 MET cc_start: 0.9125 (mmm) cc_final: 0.8737 (tpp) REVERT: AW 95 LYS cc_start: 0.8868 (mmmt) cc_final: 0.8606 (mmmt) REVERT: AY 68 PHE cc_start: 0.9343 (OUTLIER) cc_final: 0.9113 (t80) REVERT: AY 93 MET cc_start: 0.8942 (tpp) cc_final: 0.8443 (tpp) REVERT: AZ 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7488 (t80) REVERT: AZ 68 PHE cc_start: 0.9330 (m-80) cc_final: 0.9087 (t80) REVERT: A0 95 LYS cc_start: 0.8643 (mmmt) cc_final: 0.8390 (mmmt) REVERT: A1 68 PHE cc_start: 0.9357 (OUTLIER) cc_final: 0.8979 (t80) REVERT: A1 69 PHE cc_start: 0.9276 (OUTLIER) cc_final: 0.8924 (t80) REVERT: A2 93 MET cc_start: 0.9021 (tpp) cc_final: 0.8626 (tpp) REVERT: A3 95 LYS cc_start: 0.8674 (mmmt) cc_final: 0.8364 (mmmt) REVERT: A4 68 PHE cc_start: 0.9394 (OUTLIER) cc_final: 0.9067 (t80) REVERT: A4 69 PHE cc_start: 0.9237 (OUTLIER) cc_final: 0.8593 (t80) REVERT: A4 95 LYS cc_start: 0.8884 (mmtm) cc_final: 0.8657 (mmmt) REVERT: A5 93 MET cc_start: 0.9076 (tpp) cc_final: 0.8745 (tpp) REVERT: A5 94 GLU cc_start: 0.8048 (pm20) cc_final: 0.7525 (pm20) REVERT: A5 95 LYS cc_start: 0.8866 (mmtt) cc_final: 0.8637 (mmtt) REVERT: A6 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9027 (t80) REVERT: A7 93 MET cc_start: 0.8704 (tpp) cc_final: 0.8197 (mpp) REVERT: A7 95 LYS cc_start: 0.8378 (mmmt) cc_final: 0.8151 (mmmt) REVERT: A8 68 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.9096 (t80) REVERT: A9 44 ASN cc_start: 0.9051 (m110) cc_final: 0.8687 (p0) REVERT: BA 62 MET cc_start: 0.9244 (mmp) cc_final: 0.8942 (mmp) REVERT: BB 68 PHE cc_start: 0.9378 (OUTLIER) cc_final: 0.9053 (t80) REVERT: BC 69 PHE cc_start: 0.9313 (OUTLIER) cc_final: 0.8852 (t80) REVERT: A 68 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.9081 (t80) REVERT: BD 68 PHE cc_start: 0.9428 (OUTLIER) cc_final: 0.9162 (t80) REVERT: BD 69 PHE cc_start: 0.9324 (OUTLIER) cc_final: 0.8596 (t80) REVERT: BE 44 ASN cc_start: 0.9025 (m110) cc_final: 0.8731 (p0) REVERT: BG 68 PHE cc_start: 0.9350 (t80) cc_final: 0.9100 (t80) REVERT: BG 93 MET cc_start: 0.9001 (tpp) cc_final: 0.8654 (tpp) REVERT: BH 69 PHE cc_start: 0.9299 (OUTLIER) cc_final: 0.8875 (t80) REVERT: BI 68 PHE cc_start: 0.9403 (OUTLIER) cc_final: 0.8942 (t80) REVERT: BJ 68 PHE cc_start: 0.9425 (t80) cc_final: 0.9031 (t80) REVERT: BK 68 PHE cc_start: 0.9397 (OUTLIER) cc_final: 0.9026 (t80) REVERT: BK 69 PHE cc_start: 0.9195 (OUTLIER) cc_final: 0.8644 (t80) REVERT: BK 93 MET cc_start: 0.9110 (tpp) cc_final: 0.8549 (tpp) REVERT: BM 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8675 (tpp) REVERT: BN 68 PHE cc_start: 0.9333 (OUTLIER) cc_final: 0.8769 (t80) REVERT: BO 68 PHE cc_start: 0.9339 (OUTLIER) cc_final: 0.9075 (t80) REVERT: BP 68 PHE cc_start: 0.9366 (OUTLIER) cc_final: 0.9051 (t80) REVERT: BP 69 PHE cc_start: 0.9280 (OUTLIER) cc_final: 0.8574 (t80) REVERT: BP 95 LYS cc_start: 0.8129 (mmmt) cc_final: 0.7906 (mmmt) REVERT: BQ 95 LYS cc_start: 0.8569 (mmmt) cc_final: 0.8248 (mmmt) REVERT: BR 31 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8721 (mm) REVERT: BR 93 MET cc_start: 0.8567 (tpp) cc_final: 0.8043 (mpp) REVERT: BS 69 PHE cc_start: 0.9282 (OUTLIER) cc_final: 0.8737 (t80) REVERT: BS 83 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9210 (mm) REVERT: BU 8 PHE cc_start: 0.7761 (t80) cc_final: 0.7508 (t80) REVERT: BU 93 MET cc_start: 0.9143 (tpp) cc_final: 0.8704 (tpp) REVERT: BV 31 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8648 (mm) REVERT: BV 93 MET cc_start: 0.8900 (tpp) cc_final: 0.8533 (tpp) REVERT: BW 68 PHE cc_start: 0.9303 (OUTLIER) cc_final: 0.9084 (t80) REVERT: BY 68 PHE cc_start: 0.9334 (OUTLIER) cc_final: 0.9087 (t80) REVERT: BY 93 MET cc_start: 0.9059 (tpp) cc_final: 0.8846 (tpp) REVERT: BZ 68 PHE cc_start: 0.9360 (OUTLIER) cc_final: 0.8990 (t80) REVERT: B0 68 PHE cc_start: 0.9396 (t80) cc_final: 0.9079 (t80) REVERT: B0 95 LYS cc_start: 0.8477 (mmmt) cc_final: 0.8171 (mmmt) REVERT: B1 68 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.9058 (t80) REVERT: B1 69 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.8838 (t80) REVERT: B1 93 MET cc_start: 0.9109 (mmm) cc_final: 0.8826 (tpp) REVERT: B2 68 PHE cc_start: 0.9307 (OUTLIER) cc_final: 0.9073 (t80) REVERT: B2 93 MET cc_start: 0.8981 (tpp) cc_final: 0.8766 (mpp) REVERT: B4 68 PHE cc_start: 0.9359 (OUTLIER) cc_final: 0.9012 (t80) REVERT: B4 69 PHE cc_start: 0.9244 (OUTLIER) cc_final: 0.8606 (t80) REVERT: B4 93 MET cc_start: 0.9278 (mmm) cc_final: 0.8951 (tpp) REVERT: B5 69 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.8796 (t80) REVERT: B6 68 PHE cc_start: 0.9283 (m-80) cc_final: 0.9064 (t80) REVERT: B6 69 PHE cc_start: 0.9374 (OUTLIER) cc_final: 0.8781 (t80) REVERT: B6 93 MET cc_start: 0.9222 (mmm) cc_final: 0.8951 (tpp) REVERT: B8 68 PHE cc_start: 0.9300 (t80) cc_final: 0.8877 (t80) REVERT: B9 68 PHE cc_start: 0.9292 (m-80) cc_final: 0.8993 (t80) REVERT: B9 69 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.8822 (t80) REVERT: B9 95 LYS cc_start: 0.8767 (mmmt) cc_final: 0.8475 (mmmt) REVERT: CA 62 MET cc_start: 0.9319 (mmm) cc_final: 0.9042 (mmp) REVERT: CB 68 PHE cc_start: 0.9321 (OUTLIER) cc_final: 0.9089 (t80) REVERT: CB 73 TYR cc_start: 0.9351 (m-80) cc_final: 0.9130 (m-80) REVERT: CB 93 MET cc_start: 0.9020 (tpp) cc_final: 0.8566 (tpp) REVERT: CC 18 LEU cc_start: 0.9799 (tp) cc_final: 0.9514 (mt) REVERT: CC 68 PHE cc_start: 0.9288 (m-80) cc_final: 0.9047 (t80) REVERT: CC 93 MET cc_start: 0.9039 (tpp) cc_final: 0.8590 (tpp) REVERT: CC 95 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8491 (mmmt) REVERT: CD 68 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.9086 (t80) REVERT: CD 69 PHE cc_start: 0.9355 (OUTLIER) cc_final: 0.8779 (t80) REVERT: CD 93 MET cc_start: 0.9308 (mmm) cc_final: 0.9056 (tpp) REVERT: CE 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9100 (t80) REVERT: CG 68 PHE cc_start: 0.9284 (OUTLIER) cc_final: 0.8982 (t80) REVERT: CH 68 PHE cc_start: 0.9422 (OUTLIER) cc_final: 0.9130 (t80) REVERT: CI 68 PHE cc_start: 0.9337 (OUTLIER) cc_final: 0.9124 (t80) REVERT: CI 95 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8434 (mmmt) REVERT: CK 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8510 (tpp) REVERT: CL 68 PHE cc_start: 0.9331 (OUTLIER) cc_final: 0.9116 (t80) REVERT: CL 93 MET cc_start: 0.8993 (tpp) cc_final: 0.8384 (tpp) REVERT: CM 69 PHE cc_start: 0.9313 (OUTLIER) cc_final: 0.8757 (t80) REVERT: CM 95 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8382 (mmmt) REVERT: CN 62 MET cc_start: 0.9388 (mmp) cc_final: 0.9154 (mmp) REVERT: CO 68 PHE cc_start: 0.9367 (OUTLIER) cc_final: 0.8863 (t80) REVERT: CO 95 LYS cc_start: 0.8600 (mmmt) cc_final: 0.8263 (mmmt) REVERT: CP 68 PHE cc_start: 0.9349 (t80) cc_final: 0.8733 (t80) REVERT: CQ 68 PHE cc_start: 0.9350 (m-80) cc_final: 0.9001 (t80) REVERT: CQ 93 MET cc_start: 0.8988 (tpp) cc_final: 0.8423 (mpp) REVERT: CQ 95 LYS cc_start: 0.8798 (mmmt) cc_final: 0.8485 (mmmt) REVERT: CR 68 PHE cc_start: 0.9403 (t80) cc_final: 0.9153 (t80) REVERT: CT 69 PHE cc_start: 0.9281 (OUTLIER) cc_final: 0.8872 (t80) REVERT: CT 95 LYS cc_start: 0.8635 (mmmt) cc_final: 0.8330 (mmmt) REVERT: CU 62 MET cc_start: 0.9255 (mmp) cc_final: 0.9012 (mmp) REVERT: CU 69 PHE cc_start: 0.9245 (OUTLIER) cc_final: 0.8650 (t80) REVERT: CV 69 PHE cc_start: 0.9345 (OUTLIER) cc_final: 0.8585 (t80) REVERT: CV 73 TYR cc_start: 0.9300 (m-10) cc_final: 0.8580 (m-80) REVERT: CV 93 MET cc_start: 0.9297 (mmm) cc_final: 0.8977 (tpp) REVERT: CW 68 PHE cc_start: 0.9444 (OUTLIER) cc_final: 0.9154 (t80) REVERT: CX 62 MET cc_start: 0.9309 (mmm) cc_final: 0.9028 (mmp) REVERT: CX 93 MET cc_start: 0.8806 (tpp) cc_final: 0.8417 (tpp) REVERT: CX 95 LYS cc_start: 0.8550 (mmmt) cc_final: 0.8288 (mmmt) REVERT: CY 68 PHE cc_start: 0.9334 (m-80) cc_final: 0.9095 (t80) REVERT: CY 69 PHE cc_start: 0.9239 (OUTLIER) cc_final: 0.8997 (m-80) REVERT: CZ 68 PHE cc_start: 0.9330 (OUTLIER) cc_final: 0.9123 (t80) REVERT: CZ 69 PHE cc_start: 0.9298 (OUTLIER) cc_final: 0.8952 (t80) REVERT: C0 93 MET cc_start: 0.9054 (tpp) cc_final: 0.8774 (tpp) REVERT: C1 68 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9072 (t80) REVERT: C2 5 THR cc_start: 0.7294 (t) cc_final: 0.6739 (t) REVERT: C2 68 PHE cc_start: 0.9380 (OUTLIER) cc_final: 0.9125 (t80) REVERT: C2 93 MET cc_start: 0.8926 (tpp) cc_final: 0.8723 (tpp) REVERT: C2 95 LYS cc_start: 0.8512 (mmmt) cc_final: 0.8165 (mmmt) REVERT: C3 8 PHE cc_start: 0.7805 (t80) cc_final: 0.7522 (t80) REVERT: C3 95 LYS cc_start: 0.8767 (mmmt) cc_final: 0.8443 (mmmt) REVERT: C4 69 PHE cc_start: 0.9270 (OUTLIER) cc_final: 0.8545 (t80) REVERT: C5 68 PHE cc_start: 0.9341 (OUTLIER) cc_final: 0.9108 (t80) REVERT: C5 93 MET cc_start: 0.9076 (tpp) cc_final: 0.8373 (mpp) REVERT: C6 44 ASN cc_start: 0.9035 (m110) cc_final: 0.8665 (p0) REVERT: C7 68 PHE cc_start: 0.9349 (t80) cc_final: 0.9043 (t80) REVERT: C8 69 PHE cc_start: 0.9191 (OUTLIER) cc_final: 0.8597 (t80) REVERT: C9 62 MET cc_start: 0.9433 (mmm) cc_final: 0.9173 (mmp) REVERT: C9 95 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8376 (mmmt) REVERT: DA 68 PHE cc_start: 0.9325 (OUTLIER) cc_final: 0.9076 (t80) REVERT: DB 95 LYS cc_start: 0.8519 (mmmt) cc_final: 0.8056 (mmmt) REVERT: DD 62 MET cc_start: 0.9324 (mmm) cc_final: 0.9095 (mmp) REVERT: DD 69 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.8730 (t80) REVERT: DD 95 LYS cc_start: 0.8704 (mmmt) cc_final: 0.8390 (mmmt) REVERT: DE 68 PHE cc_start: 0.9335 (OUTLIER) cc_final: 0.9132 (t80) REVERT: DE 69 PHE cc_start: 0.9301 (OUTLIER) cc_final: 0.8708 (t80) REVERT: DG 69 PHE cc_start: 0.9253 (OUTLIER) cc_final: 0.8836 (t80) REVERT: DH 93 MET cc_start: 0.9109 (tpp) cc_final: 0.8772 (tpp) REVERT: DI 68 PHE cc_start: 0.9372 (OUTLIER) cc_final: 0.9011 (t80) REVERT: DI 69 PHE cc_start: 0.9312 (OUTLIER) cc_final: 0.8688 (t80) REVERT: DJ 68 PHE cc_start: 0.9420 (t80) cc_final: 0.9197 (t80) REVERT: DL 68 PHE cc_start: 0.9373 (OUTLIER) cc_final: 0.9044 (t80) REVERT: DM 68 PHE cc_start: 0.9323 (OUTLIER) cc_final: 0.9120 (t80) REVERT: DN 62 MET cc_start: 0.9245 (mmt) cc_final: 0.9010 (mmp) REVERT: DN 69 PHE cc_start: 0.9229 (OUTLIER) cc_final: 0.8663 (t80) REVERT: DP 68 PHE cc_start: 0.9352 (m-80) cc_final: 0.9128 (t80) REVERT: DP 69 PHE cc_start: 0.9308 (OUTLIER) cc_final: 0.8980 (t80) REVERT: DP 93 MET cc_start: 0.9122 (tpp) cc_final: 0.8575 (tpp) REVERT: DQ 93 MET cc_start: 0.8809 (tpp) cc_final: 0.8447 (mpp) REVERT: DR 68 PHE cc_start: 0.9264 (t80) cc_final: 0.9030 (t80) REVERT: DR 69 PHE cc_start: 0.9284 (OUTLIER) cc_final: 0.8657 (t80) REVERT: DS 8 PHE cc_start: 0.7997 (t80) cc_final: 0.7776 (t80) REVERT: DS 62 MET cc_start: 0.9423 (mmm) cc_final: 0.9165 (mmp) REVERT: DS 95 LYS cc_start: 0.8676 (mmmt) cc_final: 0.8394 (mmmt) REVERT: DT 68 PHE cc_start: 0.9342 (OUTLIER) cc_final: 0.9130 (t80) REVERT: DU 62 MET cc_start: 0.9465 (mmm) cc_final: 0.9215 (mmm) REVERT: DU 69 PHE cc_start: 0.9136 (OUTLIER) cc_final: 0.8650 (t80) REVERT: DV 31 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8770 (mm) REVERT: DV 62 MET cc_start: 0.9358 (mmm) cc_final: 0.9131 (mmp) REVERT: DV 68 PHE cc_start: 0.9352 (OUTLIER) cc_final: 0.9140 (t80) REVERT: DW 68 PHE cc_start: 0.9296 (OUTLIER) cc_final: 0.9034 (t80) REVERT: DY 69 PHE cc_start: 0.9123 (OUTLIER) cc_final: 0.8901 (t80) REVERT: DZ 69 PHE cc_start: 0.9160 (OUTLIER) cc_final: 0.8888 (t80) REVERT: DZ 93 MET cc_start: 0.9194 (tpp) cc_final: 0.8658 (tpp) REVERT: DZ 95 LYS cc_start: 0.8589 (mmmt) cc_final: 0.8354 (mmmt) REVERT: D0 95 LYS cc_start: 0.8583 (mmmt) cc_final: 0.8375 (mmmt) REVERT: D2 68 PHE cc_start: 0.8812 (t80) cc_final: 0.8521 (t80) REVERT: D2 69 PHE cc_start: 0.9161 (OUTLIER) cc_final: 0.8724 (t80) outliers start: 337 outliers final: 148 residues processed: 2502 average time/residue: 1.1076 time to fit residues: 4891.5223 Evaluate side-chains 2489 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 2220 time to evaluate : 14.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 95 LYS Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 67 SER Chi-restraints excluded: chain D residue 68 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain J residue 18 LEU Chi-restraints excluded: chain J residue 68 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 68 PHE Chi-restraints excluded: chain M residue 67 SER Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain T residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 18 LEU Chi-restraints excluded: chain X residue 68 PHE Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain Y residue 68 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain 0 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 31 LEU Chi-restraints excluded: chain 3 residue 34 PHE Chi-restraints excluded: chain 3 residue 68 PHE Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 7 residue 31 LEU Chi-restraints excluded: chain 7 residue 68 PHE Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 9 residue 68 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain b residue 68 PHE Chi-restraints excluded: chain d residue 68 PHE Chi-restraints excluded: chain e residue 68 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 67 SER Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 18 LEU Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 18 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain l residue 68 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain o residue 68 PHE Chi-restraints excluded: chain p residue 68 PHE Chi-restraints excluded: chain q residue 5 THR Chi-restraints excluded: chain s residue 18 LEU Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain u residue 18 LEU Chi-restraints excluded: chain u residue 89 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain x residue 18 LEU Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 18 LEU Chi-restraints excluded: chain z residue 89 ILE Chi-restraints excluded: chain AB residue 5 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 68 PHE Chi-restraints excluded: chain AE residue 68 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 5 THR Chi-restraints excluded: chain AG residue 18 LEU Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AJ residue 18 LEU Chi-restraints excluded: chain AJ residue 68 PHE Chi-restraints excluded: chain AJ residue 89 ILE Chi-restraints excluded: chain AM residue 68 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 68 PHE Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 5 THR Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AV residue 68 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AY residue 68 PHE Chi-restraints excluded: chain A1 residue 34 PHE Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A3 residue 67 SER Chi-restraints excluded: chain A3 residue 89 ILE Chi-restraints excluded: chain A4 residue 18 LEU Chi-restraints excluded: chain A4 residue 68 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A8 residue 5 THR Chi-restraints excluded: chain A8 residue 18 LEU Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain BB residue 34 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BC residue 18 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BD residue 68 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 18 LEU Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 83 LEU Chi-restraints excluded: chain BI residue 68 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 68 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BM residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 68 PHE Chi-restraints excluded: chain BP residue 68 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 18 LEU Chi-restraints excluded: chain BQ residue 94 GLU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 5 THR Chi-restraints excluded: chain BV residue 31 LEU Chi-restraints excluded: chain BW residue 18 LEU Chi-restraints excluded: chain BW residue 68 PHE Chi-restraints excluded: chain BW residue 89 ILE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 68 PHE Chi-restraints excluded: chain BZ residue 68 PHE Chi-restraints excluded: chain BZ residue 69 PHE Chi-restraints excluded: chain BZ residue 83 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 68 PHE Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 68 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B4 residue 68 PHE Chi-restraints excluded: chain B4 residue 69 PHE Chi-restraints excluded: chain B5 residue 18 LEU Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 5 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 83 LEU Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CB residue 68 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CD residue 5 THR Chi-restraints excluded: chain CD residue 68 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 5 THR Chi-restraints excluded: chain CE residue 44 ASN Chi-restraints excluded: chain CE residue 68 PHE Chi-restraints excluded: chain CG residue 18 LEU Chi-restraints excluded: chain CG residue 68 PHE Chi-restraints excluded: chain CG residue 94 GLU Chi-restraints excluded: chain CH residue 5 THR Chi-restraints excluded: chain CH residue 68 PHE Chi-restraints excluded: chain CI residue 5 THR Chi-restraints excluded: chain CI residue 68 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CL residue 68 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 68 PHE Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CT residue 83 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CW residue 68 PHE Chi-restraints excluded: chain CX residue 89 ILE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 5 THR Chi-restraints excluded: chain CZ residue 68 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C1 residue 68 PHE Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 89 ILE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 68 PHE Chi-restraints excluded: chain C6 residue 5 THR Chi-restraints excluded: chain C8 residue 5 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C8 residue 94 GLU Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 18 LEU Chi-restraints excluded: chain DA residue 68 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 44 ASN Chi-restraints excluded: chain DD residue 68 PHE Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 68 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 18 LEU Chi-restraints excluded: chain DH residue 68 PHE Chi-restraints excluded: chain DI residue 68 PHE Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DI residue 76 LEU Chi-restraints excluded: chain DJ residue 5 THR Chi-restraints excluded: chain DJ residue 18 LEU Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 68 PHE Chi-restraints excluded: chain DM residue 62 MET Chi-restraints excluded: chain DM residue 68 PHE Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 89 ILE Chi-restraints excluded: chain DT residue 68 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 31 LEU Chi-restraints excluded: chain DV residue 68 PHE Chi-restraints excluded: chain DW residue 68 PHE Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 44 ASN Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 44 ASN Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D2 residue 5 THR Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.7980 chunk 1134 optimal weight: 0.9980 chunk 1521 optimal weight: 4.9990 chunk 437 optimal weight: 6.9990 chunk 1316 optimal weight: 5.9990 chunk 210 optimal weight: 5.9990 chunk 396 optimal weight: 8.9990 chunk 1430 optimal weight: 4.9990 chunk 598 optimal weight: 0.1980 chunk 1468 optimal weight: 6.9990 chunk 181 optimal weight: 6.9990 overall best weight: 2.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 60 ASN Z 60 ASN c 44 ASN f 60 ASN s 56 HIS u 60 ASN AL 44 ASN AL 56 HIS AL 60 ASN AO 56 HIS AQ 56 HIS AQ 60 ASN A4 56 HIS A4 60 ASN A5 56 HIS A5 60 ASN BC 56 HIS B1 60 ASN B5 56 HIS B7 56 HIS B7 60 ASN CE 44 ASN CL 56 HIS CL 60 ASN CM 60 ASN CN 44 ASN CP 44 ASN CU 44 ASN C9 60 ASN DA 56 HIS DC 44 ASN DF 56 HIS DF 60 ASN DW 60 ASN DY 44 ASN DZ 44 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.048607 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.039873 restraints weight = 806447.706| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.041230 restraints weight = 435041.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.042140 restraints weight = 291608.631| |-----------------------------------------------------------------------------| r_work (final): 0.3045 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 0.3414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 140200 Z= 0.257 Angle : 0.871 17.825 191800 Z= 0.405 Chirality : 0.049 0.373 25200 Planarity : 0.008 0.079 23000 Dihedral : 4.372 28.329 19000 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 12.29 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.72 % Favored : 94.27 % Rotamer: Outliers : 2.00 % Allowed : 23.31 % Favored : 74.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.79 (0.06), residues: 18400 helix: 2.91 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.66 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HISA5 56 PHE 0.017 0.001 PHEC6 66 TYR 0.020 0.001 TYRBC 73 =============================================================================== Job complete usr+sys time: 59921.42 seconds wall clock time: 1033 minutes 32.57 seconds (62012.57 seconds total)