Starting phenix.real_space_refine on Sun Mar 17 18:44:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roh_24595/03_2024/7roh_24595.pdb" } resolution = 4.0 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= 0.115 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: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 137200 Number of models: 1 Model: "" Number of chains: 200 Chain: "B" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "E" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "F" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "G" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "H" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "I" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "J" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "K" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "L" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "M" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "N" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "O" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "P" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "R" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "S" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "T" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "U" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "V" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "W" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "X" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "a" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "b" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "c" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "d" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "e" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "f" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "g" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "h" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "i" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "j" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "k" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "l" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "m" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "n" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "o" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "p" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "r" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "s" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "t" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "u" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "v" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "w" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "x" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Time building chain proxies: 47.69, per 1000 atoms: 0.35 Number of scatterers: 137200 At special positions: 0 Unit cell: (335.5, 335.5, 176, 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: 42.59 Conformation dependent library (CDL) restraints added in 16.1 seconds 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33600 Finding SS restraints... Secondary structure from input PDB file: 400 helices and 0 sheets defined 87.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.49 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: 4.085A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL A 82 " --> pdb=" O VAL A 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL B 82 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL C 82 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL D 82 " --> pdb=" O VAL D 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL E 82 " --> pdb=" O VAL E 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL F 82 " --> pdb=" O VAL F 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL G 82 " --> pdb=" O VAL G 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL H 82 " --> pdb=" O VAL H 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL I 82 " --> pdb=" O VAL I 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL J 82 " --> pdb=" O VAL J 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL K 82 " --> pdb=" O VAL K 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL L 82 " --> pdb=" O VAL L 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL M 82 " --> pdb=" O VAL M 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL N 82 " --> pdb=" O VAL N 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL P 82 " --> pdb=" O VAL P 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL Q 82 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL R 82 " --> pdb=" O VAL R 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL S 82 " --> pdb=" O VAL S 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL T 82 " --> pdb=" O VAL T 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL U 82 " --> pdb=" O VAL U 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL V 82 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL W 82 " --> pdb=" O VAL W 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL X 82 " --> pdb=" O VAL X 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL Y 82 " --> pdb=" O VAL Y 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL Z 82 " --> pdb=" O VAL Z 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 1 82 " --> pdb=" O VAL 1 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL 2 82 " --> pdb=" O VAL 2 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 3 82 " --> pdb=" O VAL 3 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 4 82 " --> pdb=" O VAL 4 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL 5 82 " --> pdb=" O VAL 5 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL 6 82 " --> pdb=" O VAL 6 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 8 82 " --> pdb=" O VAL 8 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL 9 82 " --> pdb=" O VAL 9 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.125A 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: 4.085A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL b 82 " --> pdb=" O VAL b 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL c 82 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL d 82 " --> pdb=" O VAL d 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL e 82 " --> pdb=" O VAL e 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL f 82 " --> pdb=" O VAL f 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL g 82 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL h 82 " --> pdb=" O VAL h 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL i 82 " --> pdb=" O VAL i 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL j 82 " --> pdb=" O VAL j 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL k 82 " --> pdb=" O VAL k 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL l 82 " --> pdb=" O VAL l 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL m 82 " --> pdb=" O VAL m 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL q 82 " --> pdb=" O VAL q 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL r 82 " --> pdb=" O VAL r 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL s 82 " --> pdb=" O VAL s 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL t 82 " --> pdb=" O VAL t 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL u 82 " --> pdb=" O VAL u 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL v 82 " --> pdb=" O VAL v 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL w 82 " --> pdb=" O VAL w 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL x 82 " --> pdb=" O VAL x 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL y 82 " --> pdb=" O VAL y 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.125A 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: 4.085A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL z 82 " --> pdb=" O VAL z 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAA 82 " --> pdb=" O VALAA 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAB 82 " --> pdb=" O VALAB 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAC 82 " --> pdb=" O VALAC 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAD 82 " --> pdb=" O VALAD 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAE 82 " --> pdb=" O VALAE 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAF 82 " --> pdb=" O VALAF 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAG 82 " --> pdb=" O VALAG 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAH 82 " --> pdb=" O VALAH 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAI 82 " --> pdb=" O VALAI 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAJ 82 " --> pdb=" O VALAJ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAK 82 " --> pdb=" O VALAK 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAL 82 " --> pdb=" O VALAL 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAM 82 " --> pdb=" O VALAM 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAN 82 " --> pdb=" O VALAN 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAO 82 " --> pdb=" O VALAO 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAP 82 " --> pdb=" O VALAP 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAQ 82 " --> pdb=" O VALAQ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAR 82 " --> pdb=" O VALAR 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAS 82 " --> pdb=" O VALAS 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAT 82 " --> pdb=" O VALAT 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAU 82 " --> pdb=" O VALAU 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAV 82 " --> pdb=" O VALAV 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALAW 82 " --> pdb=" O VALAW 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAX 82 " --> pdb=" O VALAX 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAY 82 " --> pdb=" O VALAY 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALAZ 82 " --> pdb=" O VALAZ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA0 82 " --> pdb=" O VALA0 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA1 82 " --> pdb=" O VALA1 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALA2 82 " --> pdb=" O VALA2 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA3 82 " --> pdb=" O VALA3 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA4 82 " --> pdb=" O VALA4 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALA5 82 " --> pdb=" O VALA5 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALA6 82 " --> pdb=" O VALA6 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALA7 82 " --> pdb=" O VALA7 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA8 82 " --> pdb=" O VALA8 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALA9 82 " --> pdb=" O VALA9 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBA 82 " --> pdb=" O VALBA 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBB 82 " --> pdb=" O VALBB 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBC 82 " --> pdb=" O VALBC 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBD 82 " --> pdb=" O VALBD 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBE 82 " --> pdb=" O VALBE 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBF 82 " --> pdb=" O VALBF 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBG 82 " --> pdb=" O VALBG 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBH 82 " --> pdb=" O VALBH 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBI 82 " --> pdb=" O VALBI 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBJ 82 " --> pdb=" O VALBJ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBK 82 " --> pdb=" O VALBK 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBL 82 " --> pdb=" O VALBL 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBN 82 " --> pdb=" O VALBN 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBO 82 " --> pdb=" O VALBO 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBP 82 " --> pdb=" O VALBP 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBQ 82 " --> pdb=" O VALBQ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBR 82 " --> pdb=" O VALBR 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBS 82 " --> pdb=" O VALBS 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBT 82 " --> pdb=" O VALBT 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBU 82 " --> pdb=" O VALBU 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBV 82 " --> pdb=" O VALBV 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBW 82 " --> pdb=" O VALBW 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBX 82 " --> pdb=" O VALBX 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBY 82 " --> pdb=" O VALBY 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALBZ 82 " --> pdb=" O VALBZ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALB0 82 " --> pdb=" O VALB0 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALB1 82 " --> pdb=" O VALB1 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALB2 82 " --> pdb=" O VALB2 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB3 82 " --> pdb=" O VALB3 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALB4 82 " --> pdb=" O VALB4 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB5 82 " --> pdb=" O VALB5 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB6 82 " --> pdb=" O VALB6 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB7 82 " --> pdb=" O VALB7 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB8 82 " --> pdb=" O VALB8 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALB9 82 " --> pdb=" O VALB9 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCA 82 " --> pdb=" O VALCA 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCB 82 " --> pdb=" O VALCB 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCC 82 " --> pdb=" O VALCC 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCD 82 " --> pdb=" O VALCD 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCE 82 " --> pdb=" O VALCE 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCF 82 " --> pdb=" O VALCF 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCG 82 " --> pdb=" O VALCG 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCH 82 " --> pdb=" O VALCH 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCI 82 " --> pdb=" O VALCI 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCJ 82 " --> pdb=" O VALCJ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCK 82 " --> pdb=" O VALCK 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCL 82 " --> pdb=" O VALCL 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCM 82 " --> pdb=" O VALCM 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCN 82 " --> pdb=" O VALCN 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCO 82 " --> pdb=" O VALCO 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCP 82 " --> pdb=" O VALCP 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCQ 82 " --> pdb=" O VALCQ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCR 82 " --> pdb=" O VALCR 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCS 82 " --> pdb=" O VALCS 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.125A 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: 4.084A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCT 82 " --> pdb=" O VALCT 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCU 82 " --> pdb=" O VALCU 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCV 82 " --> pdb=" O VALCV 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCW 82 " --> pdb=" O VALCW 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALCX 82 " --> pdb=" O VALCX 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCY 82 " --> pdb=" O VALCY 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALCZ 82 " --> pdb=" O VALCZ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALC0 82 " --> pdb=" O VALC0 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALC1 82 " --> pdb=" O VALC1 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALC2 82 " --> pdb=" O VALC2 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALC3 82 " --> pdb=" O VALC3 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALC4 82 " --> pdb=" O VALC4 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALC5 82 " --> pdb=" O VALC5 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALC6 82 " --> pdb=" O VALC6 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALC7 82 " --> pdb=" O VALC7 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALC8 82 " --> pdb=" O VALC8 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALC9 82 " --> pdb=" O VALC9 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDA 82 " --> pdb=" O VALDA 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDB 82 " --> pdb=" O VALDB 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDC 82 " --> pdb=" O VALDC 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDD 82 " --> pdb=" O VALDD 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDE 82 " --> pdb=" O VALDE 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDF 82 " --> pdb=" O VALDF 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDG 82 " --> pdb=" O VALDG 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDH 82 " --> pdb=" O VALDH 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDI 82 " --> pdb=" O VALDI 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDJ 82 " --> pdb=" O VALDJ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDK 82 " --> pdb=" O VALDK 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDL 82 " --> pdb=" O VALDL 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDM 82 " --> pdb=" O VALDM 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDN 82 " --> pdb=" O VALDN 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDO 82 " --> pdb=" O VALDO 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDP 82 " --> pdb=" O VALDP 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDQ 82 " --> pdb=" O VALDQ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDR 82 " --> pdb=" O VALDR 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDS 82 " --> pdb=" O VALDS 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDT 82 " --> pdb=" O VALDT 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDU 82 " --> pdb=" O VALDU 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDV 82 " --> pdb=" O VALDV 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALDW 82 " --> pdb=" O VALDW 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.085A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDX 82 " --> pdb=" O VALDX 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDY 82 " --> pdb=" O VALDY 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALDZ 82 " --> pdb=" O VALDZ 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.084A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALD0 82 " --> pdb=" O VALD0 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALD1 82 " --> pdb=" O VALD1 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.126A 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: 4.084A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALD2 82 " --> pdb=" O VALD2 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 4.085A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VALD3 82 " --> pdb=" O VALD3 78 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.127A 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: 52.19 Time building geometry restraints manager: 46.58 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: 20467 1.46 - 1.57: 78933 1.57 - 1.69: 0 1.69 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CA PHE v 69 " pdb=" C PHE v 69 " ideal model delta sigma weight residual 1.521 1.535 -0.014 1.17e-02 7.31e+03 1.43e+00 bond pdb=" CA PHE a 69 " pdb=" C PHE a 69 " ideal model delta sigma weight residual 1.521 1.535 -0.014 1.17e-02 7.31e+03 1.40e+00 bond pdb=" CA PHEBU 69 " pdb=" C PHEBU 69 " ideal model delta sigma weight residual 1.521 1.535 -0.014 1.17e-02 7.31e+03 1.39e+00 bond pdb=" CA PHEDA 69 " pdb=" C PHEDA 69 " ideal model delta sigma weight residual 1.521 1.535 -0.014 1.17e-02 7.31e+03 1.38e+00 bond pdb=" CA PHEDM 69 " pdb=" C PHEDM 69 " ideal model delta sigma weight residual 1.521 1.535 -0.014 1.17e-02 7.31e+03 1.36e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 98.96 - 105.41: 3600 105.41 - 111.86: 74439 111.86 - 118.31: 35593 118.31 - 124.76: 76968 124.76 - 131.22: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" N PHE 7 69 " pdb=" CA PHE 7 69 " pdb=" C PHE 7 69 " ideal model delta sigma weight residual 113.25 116.26 -3.01 1.30e+00 5.92e-01 5.35e+00 angle pdb=" N PHEB3 69 " pdb=" CA PHEB3 69 " pdb=" C PHEB3 69 " ideal model delta sigma weight residual 113.25 116.26 -3.01 1.30e+00 5.92e-01 5.35e+00 angle pdb=" N PHE y 69 " pdb=" CA PHE y 69 " pdb=" C PHE y 69 " ideal model delta sigma weight residual 113.25 116.25 -3.00 1.30e+00 5.92e-01 5.32e+00 angle pdb=" N PHEBT 69 " pdb=" CA PHEBT 69 " pdb=" C PHEBT 69 " ideal model delta sigma weight residual 113.25 116.25 -3.00 1.30e+00 5.92e-01 5.31e+00 angle pdb=" N PHECD 69 " pdb=" CA PHECD 69 " pdb=" C PHECD 69 " ideal model delta sigma weight residual 113.25 116.25 -3.00 1.30e+00 5.92e-01 5.31e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.50: 64392 8.50 - 16.99: 8108 16.99 - 25.49: 4300 25.49 - 33.98: 2600 33.98 - 42.48: 800 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N LEU h 17 " pdb=" CA LEU h 17 " pdb=" CB LEU h 17 " pdb=" CG LEU h 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.84 36.84 3 1.50e+01 4.44e-03 6.40e+00 dihedral pdb=" N LEUBK 17 " pdb=" CA LEUBK 17 " pdb=" CB LEUBK 17 " pdb=" CG LEUBK 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.83 36.83 3 1.50e+01 4.44e-03 6.40e+00 dihedral pdb=" N LEU l 17 " pdb=" CA LEU l 17 " pdb=" CB LEU l 17 " pdb=" CG LEU l 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.83 36.83 3 1.50e+01 4.44e-03 6.40e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.023: 10305 0.023 - 0.045: 6695 0.045 - 0.068: 4415 0.068 - 0.091: 2641 0.091 - 0.114: 1144 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CA PHEB3 69 " pdb=" N PHEB3 69 " pdb=" C PHEB3 69 " pdb=" CB PHEB3 69 " both_signs ideal model delta sigma weight residual False 2.51 2.40 0.11 2.00e-01 2.50e+01 3.22e-01 chirality pdb=" CA PHEBJ 69 " pdb=" N PHEBJ 69 " pdb=" C PHEBJ 69 " pdb=" CB PHEBJ 69 " both_signs ideal model delta sigma weight residual False 2.51 2.40 0.11 2.00e-01 2.50e+01 3.18e-01 chirality pdb=" CA PHEA3 69 " pdb=" N PHEA3 69 " pdb=" C PHEA3 69 " pdb=" CB PHEA3 69 " both_signs ideal model delta sigma weight residual False 2.51 2.40 0.11 2.00e-01 2.50e+01 3.18e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE V 69 " 0.026 5.00e-02 4.00e+02 4.00e-02 2.56e+00 pdb=" N PRO V 70 " -0.069 5.00e-02 4.00e+02 pdb=" CA PRO V 70 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO V 70 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEDF 69 " 0.026 5.00e-02 4.00e+02 4.00e-02 2.56e+00 pdb=" N PRODF 70 " -0.069 5.00e-02 4.00e+02 pdb=" CA PRODF 70 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRODF 70 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHED3 69 " 0.026 5.00e-02 4.00e+02 4.00e-02 2.56e+00 pdb=" N PROD3 70 " -0.069 5.00e-02 4.00e+02 pdb=" CA PROD3 70 " 0.020 5.00e-02 4.00e+02 pdb=" CD PROD3 70 " 0.022 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.86: 52278 2.86 - 3.37: 159427 3.37 - 3.88: 225957 3.88 - 4.39: 241606 4.39 - 4.90: 408408 Nonbonded interactions: 1087676 Sorted by model distance: nonbonded pdb=" O ILEBE 33 " pdb=" OG1 THRBE 36 " model vdw 2.350 2.440 nonbonded pdb=" O ILECV 33 " pdb=" OG1 THRCV 36 " model vdw 2.350 2.440 nonbonded pdb=" O ILE d 33 " pdb=" OG1 THR d 36 " model vdw 2.350 2.440 nonbonded pdb=" O ILEBD 33 " pdb=" OG1 THRBD 36 " model vdw 2.350 2.440 nonbonded pdb=" O ILECR 33 " pdb=" OG1 THRCR 36 " model vdw 2.350 2.440 ... (remaining 1087671 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: 4.120 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: 0.120 Extract box with map and model: 22.050 Check model and map are aligned: 1.470 Set scattering table: 0.910 Process input model: 260.820 Find NCS groups from input model: 8.040 Set up NCS constraints: 5.160 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:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 305.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 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 : 0.005 0.025 140200 Z= 0.320 Angle : 0.665 4.763 191800 Z= 0.360 Chirality : 0.045 0.114 25200 Planarity : 0.006 0.040 23000 Dihedral : 12.433 42.478 46600 Min Nonbonded Distance : 2.350 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 2.67 % Allowed : 8.00 % Favored : 89.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.06), residues: 18400 helix: 1.52 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.47 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISD3 56 PHE 0.016 0.002 PHEAK 66 TYR 0.004 0.001 TYR M 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 2745 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 2345 time to evaluate : 10.939 Fit side-chains REVERT: B 95 LYS cc_start: 0.9005 (mmtt) cc_final: 0.8483 (tmtt) REVERT: C 95 LYS cc_start: 0.8934 (mmtt) cc_final: 0.8276 (tmtt) REVERT: D 95 LYS cc_start: 0.8956 (mmtt) cc_final: 0.8369 (tmtt) REVERT: E 95 LYS cc_start: 0.8954 (mmtt) cc_final: 0.8250 (tmtt) REVERT: F 95 LYS cc_start: 0.8896 (mmtt) cc_final: 0.8042 (tmtt) REVERT: G 95 LYS cc_start: 0.8984 (mmtt) cc_final: 0.8295 (tmtt) REVERT: H 95 LYS cc_start: 0.8924 (mmtt) cc_final: 0.8274 (tmtt) REVERT: O 62 MET cc_start: 0.9034 (mmm) cc_final: 0.8831 (mmm) REVERT: 8 34 PHE cc_start: 0.8779 (t80) cc_final: 0.8577 (t80) REVERT: 9 34 PHE cc_start: 0.8743 (t80) cc_final: 0.8423 (t80) REVERT: z 34 PHE cc_start: 0.8769 (t80) cc_final: 0.8481 (t80) REVERT: AA 73 TYR cc_start: 0.9193 (m-10) cc_final: 0.8981 (m-10) REVERT: AJ 62 MET cc_start: 0.9026 (mmm) cc_final: 0.8799 (mmm) REVERT: AM 34 PHE cc_start: 0.8768 (t80) cc_final: 0.8452 (t80) REVERT: AQ 34 PHE cc_start: 0.8800 (t80) cc_final: 0.8516 (t80) REVERT: AR 62 MET cc_start: 0.8956 (mmm) cc_final: 0.8740 (mmm) REVERT: AZ 62 MET cc_start: 0.9041 (mmm) cc_final: 0.8707 (mmm) REVERT: A0 34 PHE cc_start: 0.8760 (t80) cc_final: 0.8499 (t80) REVERT: A3 34 PHE cc_start: 0.8796 (t80) cc_final: 0.8345 (t80) REVERT: A5 34 PHE cc_start: 0.8657 (t80) cc_final: 0.8416 (t80) REVERT: A8 34 PHE cc_start: 0.8730 (t80) cc_final: 0.8529 (t80) REVERT: BH 34 PHE cc_start: 0.8751 (t80) cc_final: 0.8490 (t80) REVERT: BK 34 PHE cc_start: 0.8686 (t80) cc_final: 0.8448 (t80) REVERT: BM 34 PHE cc_start: 0.8726 (t80) cc_final: 0.8512 (t80) REVERT: BQ 34 PHE cc_start: 0.8853 (t80) cc_final: 0.8603 (t80) REVERT: BU 34 PHE cc_start: 0.8663 (t80) cc_final: 0.8429 (t80) REVERT: B3 34 PHE cc_start: 0.8675 (t80) cc_final: 0.8421 (t80) REVERT: B4 34 PHE cc_start: 0.8775 (t80) cc_final: 0.8473 (t80) REVERT: CH 34 PHE cc_start: 0.8812 (t80) cc_final: 0.8542 (t80) REVERT: CP 62 MET cc_start: 0.8966 (mmm) cc_final: 0.8692 (mmm) REVERT: CR 62 MET cc_start: 0.9007 (mmm) cc_final: 0.8760 (mmm) REVERT: CS 73 TYR cc_start: 0.9068 (m-10) cc_final: 0.8867 (m-10) REVERT: CX 62 MET cc_start: 0.9095 (mmm) cc_final: 0.8845 (mmm) REVERT: CZ 5 THR cc_start: 0.7183 (t) cc_final: 0.6971 (t) REVERT: C0 34 PHE cc_start: 0.8727 (t80) cc_final: 0.8519 (t80) REVERT: C1 62 MET cc_start: 0.9035 (mmm) cc_final: 0.8834 (mmm) REVERT: C7 34 PHE cc_start: 0.8733 (t80) cc_final: 0.8477 (t80) REVERT: DE 62 MET cc_start: 0.9069 (mmm) cc_final: 0.8669 (mmm) REVERT: DF 34 PHE cc_start: 0.8789 (t80) cc_final: 0.8589 (t80) REVERT: DK 34 PHE cc_start: 0.8838 (t80) cc_final: 0.8611 (t80) REVERT: DQ 34 PHE cc_start: 0.8796 (t80) cc_final: 0.8574 (t80) REVERT: DY 62 MET cc_start: 0.8978 (mmm) cc_final: 0.8731 (mmm) outliers start: 400 outliers final: 399 residues processed: 2745 average time/residue: 1.0561 time to fit residues: 5203.1010 Evaluate side-chains 2260 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1861 time to evaluate : 12.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain D residue 22 VAL Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain E residue 22 VAL Chi-restraints excluded: chain E residue 64 SER Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 64 SER Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 64 SER Chi-restraints excluded: chain H residue 22 VAL Chi-restraints excluded: chain H residue 64 SER Chi-restraints excluded: chain I residue 22 VAL Chi-restraints excluded: chain I residue 64 SER Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 64 SER Chi-restraints excluded: chain K residue 22 VAL Chi-restraints excluded: chain K residue 64 SER Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 64 SER Chi-restraints excluded: chain M residue 22 VAL Chi-restraints excluded: chain M residue 64 SER Chi-restraints excluded: chain N residue 22 VAL Chi-restraints excluded: chain N residue 64 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 64 SER Chi-restraints excluded: chain P residue 22 VAL Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 64 SER Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 64 SER Chi-restraints excluded: chain T residue 22 VAL Chi-restraints excluded: chain T residue 64 SER Chi-restraints excluded: chain U residue 22 VAL Chi-restraints excluded: chain U residue 64 SER Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 64 SER Chi-restraints excluded: chain W residue 22 VAL Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain X residue 22 VAL Chi-restraints excluded: chain X residue 64 SER Chi-restraints excluded: chain Y residue 22 VAL Chi-restraints excluded: chain Y residue 64 SER Chi-restraints excluded: chain Z residue 22 VAL Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain 0 residue 22 VAL Chi-restraints excluded: chain 0 residue 64 SER Chi-restraints excluded: chain 1 residue 22 VAL Chi-restraints excluded: chain 1 residue 64 SER Chi-restraints excluded: chain 2 residue 22 VAL Chi-restraints excluded: chain 2 residue 64 SER Chi-restraints excluded: chain 3 residue 22 VAL Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 4 residue 22 VAL Chi-restraints excluded: chain 4 residue 64 SER Chi-restraints excluded: chain 5 residue 22 VAL Chi-restraints excluded: chain 5 residue 64 SER Chi-restraints excluded: chain 6 residue 22 VAL Chi-restraints excluded: chain 6 residue 64 SER Chi-restraints excluded: chain 7 residue 22 VAL Chi-restraints excluded: chain 7 residue 64 SER Chi-restraints excluded: chain 8 residue 22 VAL Chi-restraints excluded: chain 8 residue 64 SER Chi-restraints excluded: chain 9 residue 22 VAL Chi-restraints excluded: chain 9 residue 64 SER Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 64 SER Chi-restraints excluded: chain c residue 22 VAL Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain d residue 22 VAL Chi-restraints excluded: chain d residue 64 SER Chi-restraints excluded: chain e residue 22 VAL Chi-restraints excluded: chain e residue 64 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain g residue 22 VAL Chi-restraints excluded: chain g residue 64 SER Chi-restraints excluded: chain h residue 22 VAL Chi-restraints excluded: chain h residue 64 SER Chi-restraints excluded: chain i residue 22 VAL Chi-restraints excluded: chain i residue 64 SER Chi-restraints excluded: chain j residue 22 VAL Chi-restraints excluded: chain j residue 64 SER Chi-restraints excluded: chain k residue 22 VAL Chi-restraints excluded: chain k residue 64 SER Chi-restraints excluded: chain l residue 22 VAL Chi-restraints excluded: chain l residue 64 SER Chi-restraints excluded: chain m residue 22 VAL Chi-restraints excluded: chain m residue 64 SER Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 64 SER Chi-restraints excluded: chain o residue 22 VAL Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain p residue 22 VAL Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain q residue 22 VAL Chi-restraints excluded: chain q residue 64 SER Chi-restraints excluded: chain r residue 22 VAL Chi-restraints excluded: chain r residue 64 SER Chi-restraints excluded: chain s residue 22 VAL Chi-restraints excluded: chain s residue 64 SER Chi-restraints excluded: chain t residue 22 VAL Chi-restraints excluded: chain t residue 64 SER Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 64 SER Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 64 SER Chi-restraints excluded: chain w residue 22 VAL Chi-restraints excluded: chain w residue 64 SER Chi-restraints excluded: chain x residue 22 VAL Chi-restraints excluded: chain x residue 64 SER Chi-restraints excluded: chain y residue 22 VAL Chi-restraints excluded: chain y residue 64 SER Chi-restraints excluded: chain z residue 22 VAL Chi-restraints excluded: chain z residue 64 SER Chi-restraints excluded: chain AA residue 22 VAL Chi-restraints excluded: chain AA residue 64 SER Chi-restraints excluded: chain AB residue 22 VAL Chi-restraints excluded: chain AB residue 64 SER Chi-restraints excluded: chain AC residue 22 VAL Chi-restraints excluded: chain AC residue 64 SER Chi-restraints excluded: chain AD residue 22 VAL Chi-restraints excluded: chain AD residue 64 SER Chi-restraints excluded: chain AE residue 22 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AF residue 22 VAL Chi-restraints excluded: chain AF residue 64 SER Chi-restraints excluded: chain AG residue 22 VAL Chi-restraints excluded: chain AG residue 64 SER Chi-restraints excluded: chain AH residue 22 VAL Chi-restraints excluded: chain AH residue 64 SER Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 64 SER Chi-restraints excluded: chain AJ residue 22 VAL Chi-restraints excluded: chain AJ residue 64 SER Chi-restraints excluded: chain AK residue 22 VAL Chi-restraints excluded: chain AK residue 64 SER Chi-restraints excluded: chain AL residue 22 VAL Chi-restraints excluded: chain AL residue 64 SER Chi-restraints excluded: chain AM residue 22 VAL Chi-restraints excluded: chain AM residue 64 SER Chi-restraints excluded: chain AN residue 22 VAL Chi-restraints excluded: chain AN residue 64 SER Chi-restraints excluded: chain AO residue 22 VAL Chi-restraints excluded: chain AO residue 64 SER Chi-restraints excluded: chain AP residue 22 VAL Chi-restraints excluded: chain AP residue 64 SER Chi-restraints excluded: chain AQ residue 22 VAL Chi-restraints excluded: chain AQ residue 64 SER Chi-restraints excluded: chain AR residue 22 VAL Chi-restraints excluded: chain AR residue 64 SER Chi-restraints excluded: chain AS residue 22 VAL Chi-restraints excluded: chain AS residue 64 SER Chi-restraints excluded: chain AT residue 22 VAL Chi-restraints excluded: chain AT residue 64 SER Chi-restraints excluded: chain AU residue 22 VAL Chi-restraints excluded: chain AU residue 64 SER Chi-restraints excluded: chain AV residue 22 VAL Chi-restraints excluded: chain AV residue 64 SER Chi-restraints excluded: chain AW residue 22 VAL Chi-restraints excluded: chain AW residue 64 SER Chi-restraints excluded: chain AX residue 22 VAL Chi-restraints excluded: chain AX residue 64 SER Chi-restraints excluded: chain AY residue 22 VAL Chi-restraints excluded: chain AY residue 64 SER Chi-restraints excluded: chain AZ residue 22 VAL Chi-restraints excluded: chain AZ residue 64 SER Chi-restraints excluded: chain A0 residue 22 VAL Chi-restraints excluded: chain A0 residue 64 SER Chi-restraints excluded: chain A1 residue 22 VAL Chi-restraints excluded: chain A1 residue 64 SER Chi-restraints excluded: chain A2 residue 22 VAL Chi-restraints excluded: chain A2 residue 64 SER Chi-restraints excluded: chain A3 residue 22 VAL Chi-restraints excluded: chain A3 residue 64 SER Chi-restraints excluded: chain A4 residue 22 VAL Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A5 residue 22 VAL Chi-restraints excluded: chain A5 residue 64 SER Chi-restraints excluded: chain A6 residue 22 VAL Chi-restraints excluded: chain A6 residue 64 SER Chi-restraints excluded: chain A7 residue 22 VAL Chi-restraints excluded: chain A7 residue 64 SER Chi-restraints excluded: chain A8 residue 22 VAL Chi-restraints excluded: chain A8 residue 64 SER Chi-restraints excluded: chain A9 residue 22 VAL Chi-restraints excluded: chain A9 residue 64 SER Chi-restraints excluded: chain BA residue 22 VAL Chi-restraints excluded: chain BA residue 64 SER Chi-restraints excluded: chain BB residue 22 VAL Chi-restraints excluded: chain BB residue 64 SER Chi-restraints excluded: chain BC residue 22 VAL Chi-restraints excluded: chain BC residue 64 SER Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain BD residue 22 VAL Chi-restraints excluded: chain BD residue 64 SER Chi-restraints excluded: chain BE residue 22 VAL Chi-restraints excluded: chain BE residue 64 SER Chi-restraints excluded: chain BF residue 22 VAL Chi-restraints excluded: chain BF residue 64 SER Chi-restraints excluded: chain BG residue 22 VAL Chi-restraints excluded: chain BG residue 64 SER Chi-restraints excluded: chain BH residue 22 VAL Chi-restraints excluded: chain BH residue 64 SER Chi-restraints excluded: chain BI residue 22 VAL Chi-restraints excluded: chain BI residue 64 SER Chi-restraints excluded: chain BJ residue 22 VAL Chi-restraints excluded: chain BJ residue 64 SER Chi-restraints excluded: chain BK residue 22 VAL Chi-restraints excluded: chain BK residue 64 SER Chi-restraints excluded: chain BL residue 22 VAL Chi-restraints excluded: chain BL residue 64 SER Chi-restraints excluded: chain BM residue 22 VAL Chi-restraints excluded: chain BM residue 64 SER Chi-restraints excluded: chain BN residue 22 VAL Chi-restraints excluded: chain BN residue 64 SER Chi-restraints excluded: chain BO residue 22 VAL Chi-restraints excluded: chain BO residue 64 SER Chi-restraints excluded: chain BP residue 22 VAL Chi-restraints excluded: chain BP residue 64 SER Chi-restraints excluded: chain BQ residue 22 VAL Chi-restraints excluded: chain BR residue 22 VAL Chi-restraints excluded: chain BR residue 64 SER Chi-restraints excluded: chain BS residue 22 VAL Chi-restraints excluded: chain BS residue 64 SER Chi-restraints excluded: chain BT residue 22 VAL Chi-restraints excluded: chain BT residue 64 SER Chi-restraints excluded: chain BU residue 22 VAL Chi-restraints excluded: chain BU residue 64 SER Chi-restraints excluded: chain BV residue 22 VAL Chi-restraints excluded: chain BV residue 64 SER Chi-restraints excluded: chain BW residue 22 VAL Chi-restraints excluded: chain BW residue 64 SER Chi-restraints excluded: chain BX residue 22 VAL Chi-restraints excluded: chain BX residue 64 SER Chi-restraints excluded: chain BY residue 22 VAL Chi-restraints excluded: chain BY residue 64 SER Chi-restraints excluded: chain BZ residue 22 VAL Chi-restraints excluded: chain BZ residue 64 SER Chi-restraints excluded: chain B0 residue 22 VAL Chi-restraints excluded: chain B0 residue 64 SER Chi-restraints excluded: chain B1 residue 22 VAL Chi-restraints excluded: chain B1 residue 64 SER Chi-restraints excluded: chain B2 residue 22 VAL Chi-restraints excluded: chain B2 residue 64 SER Chi-restraints excluded: chain B3 residue 22 VAL Chi-restraints excluded: chain B3 residue 64 SER Chi-restraints excluded: chain B4 residue 22 VAL Chi-restraints excluded: chain B4 residue 64 SER Chi-restraints excluded: chain B5 residue 22 VAL Chi-restraints excluded: chain B5 residue 64 SER Chi-restraints excluded: chain B6 residue 22 VAL Chi-restraints excluded: chain B6 residue 64 SER Chi-restraints excluded: chain B7 residue 22 VAL Chi-restraints excluded: chain B7 residue 64 SER Chi-restraints excluded: chain B8 residue 22 VAL Chi-restraints excluded: chain B8 residue 64 SER Chi-restraints excluded: chain B9 residue 22 VAL Chi-restraints excluded: chain B9 residue 64 SER Chi-restraints excluded: chain CA residue 22 VAL Chi-restraints excluded: chain CA residue 64 SER Chi-restraints excluded: chain CB residue 22 VAL Chi-restraints excluded: chain CB residue 64 SER Chi-restraints excluded: chain CC residue 22 VAL Chi-restraints excluded: chain CC residue 64 SER Chi-restraints excluded: chain CD residue 22 VAL Chi-restraints excluded: chain CD residue 64 SER Chi-restraints excluded: chain CE residue 22 VAL Chi-restraints excluded: chain CE residue 64 SER Chi-restraints excluded: chain CF residue 22 VAL Chi-restraints excluded: chain CF residue 64 SER Chi-restraints excluded: chain CG residue 22 VAL Chi-restraints excluded: chain CG residue 64 SER Chi-restraints excluded: chain CH residue 22 VAL Chi-restraints excluded: chain CH residue 64 SER Chi-restraints excluded: chain CI residue 22 VAL Chi-restraints excluded: chain CI residue 64 SER Chi-restraints excluded: chain CJ residue 22 VAL Chi-restraints excluded: chain CJ residue 64 SER Chi-restraints excluded: chain CK residue 22 VAL Chi-restraints excluded: chain CK residue 64 SER Chi-restraints excluded: chain CL residue 22 VAL Chi-restraints excluded: chain CL residue 64 SER Chi-restraints excluded: chain CM residue 22 VAL Chi-restraints excluded: chain CM residue 64 SER Chi-restraints excluded: chain CN residue 22 VAL Chi-restraints excluded: chain CN residue 64 SER Chi-restraints excluded: chain CO residue 22 VAL Chi-restraints excluded: chain CO residue 64 SER Chi-restraints excluded: chain CP residue 22 VAL Chi-restraints excluded: chain CP residue 64 SER Chi-restraints excluded: chain CQ residue 22 VAL Chi-restraints excluded: chain CQ residue 64 SER Chi-restraints excluded: chain CR residue 22 VAL Chi-restraints excluded: chain CR residue 64 SER Chi-restraints excluded: chain CS residue 22 VAL Chi-restraints excluded: chain CS residue 64 SER Chi-restraints excluded: chain CT residue 22 VAL Chi-restraints excluded: chain CT residue 64 SER Chi-restraints excluded: chain CU residue 22 VAL Chi-restraints excluded: chain CU residue 64 SER Chi-restraints excluded: chain CV residue 22 VAL Chi-restraints excluded: chain CV residue 64 SER Chi-restraints excluded: chain CW residue 22 VAL Chi-restraints excluded: chain CW residue 64 SER Chi-restraints excluded: chain CX residue 22 VAL Chi-restraints excluded: chain CX residue 64 SER Chi-restraints excluded: chain CY residue 22 VAL Chi-restraints excluded: chain CY residue 64 SER Chi-restraints excluded: chain CZ residue 22 VAL Chi-restraints excluded: chain CZ residue 64 SER Chi-restraints excluded: chain C0 residue 22 VAL Chi-restraints excluded: chain C0 residue 64 SER Chi-restraints excluded: chain C1 residue 22 VAL Chi-restraints excluded: chain C1 residue 64 SER Chi-restraints excluded: chain C2 residue 22 VAL Chi-restraints excluded: chain C2 residue 64 SER Chi-restraints excluded: chain C3 residue 22 VAL Chi-restraints excluded: chain C3 residue 64 SER Chi-restraints excluded: chain C4 residue 22 VAL Chi-restraints excluded: chain C4 residue 64 SER Chi-restraints excluded: chain C5 residue 22 VAL Chi-restraints excluded: chain C5 residue 64 SER Chi-restraints excluded: chain C6 residue 22 VAL Chi-restraints excluded: chain C6 residue 64 SER Chi-restraints excluded: chain C7 residue 22 VAL Chi-restraints excluded: chain C7 residue 64 SER Chi-restraints excluded: chain C8 residue 22 VAL Chi-restraints excluded: chain C8 residue 64 SER Chi-restraints excluded: chain C9 residue 22 VAL Chi-restraints excluded: chain C9 residue 64 SER Chi-restraints excluded: chain DA residue 22 VAL Chi-restraints excluded: chain DA residue 64 SER Chi-restraints excluded: chain DB residue 22 VAL Chi-restraints excluded: chain DB residue 64 SER Chi-restraints excluded: chain DC residue 22 VAL Chi-restraints excluded: chain DC residue 64 SER Chi-restraints excluded: chain DD residue 22 VAL Chi-restraints excluded: chain DD residue 64 SER Chi-restraints excluded: chain DE residue 22 VAL Chi-restraints excluded: chain DE residue 64 SER Chi-restraints excluded: chain DF residue 22 VAL Chi-restraints excluded: chain DF residue 64 SER Chi-restraints excluded: chain DG residue 22 VAL Chi-restraints excluded: chain DG residue 64 SER Chi-restraints excluded: chain DH residue 22 VAL Chi-restraints excluded: chain DH residue 64 SER Chi-restraints excluded: chain DI residue 22 VAL Chi-restraints excluded: chain DI residue 64 SER Chi-restraints excluded: chain DJ residue 22 VAL Chi-restraints excluded: chain DJ residue 64 SER Chi-restraints excluded: chain DK residue 22 VAL Chi-restraints excluded: chain DK residue 64 SER Chi-restraints excluded: chain DL residue 22 VAL Chi-restraints excluded: chain DL residue 64 SER Chi-restraints excluded: chain DM residue 22 VAL Chi-restraints excluded: chain DM residue 64 SER Chi-restraints excluded: chain DN residue 22 VAL Chi-restraints excluded: chain DN residue 64 SER Chi-restraints excluded: chain DO residue 22 VAL Chi-restraints excluded: chain DO residue 64 SER Chi-restraints excluded: chain DP residue 22 VAL Chi-restraints excluded: chain DP residue 64 SER Chi-restraints excluded: chain DQ residue 22 VAL Chi-restraints excluded: chain DQ residue 64 SER Chi-restraints excluded: chain DR residue 22 VAL Chi-restraints excluded: chain DR residue 64 SER Chi-restraints excluded: chain DS residue 22 VAL Chi-restraints excluded: chain DS residue 64 SER Chi-restraints excluded: chain DT residue 22 VAL Chi-restraints excluded: chain DT residue 64 SER Chi-restraints excluded: chain DU residue 22 VAL Chi-restraints excluded: chain DU residue 64 SER Chi-restraints excluded: chain DV residue 22 VAL Chi-restraints excluded: chain DV residue 64 SER Chi-restraints excluded: chain DW residue 22 VAL Chi-restraints excluded: chain DW residue 64 SER Chi-restraints excluded: chain DX residue 22 VAL Chi-restraints excluded: chain DX residue 64 SER Chi-restraints excluded: chain DY residue 22 VAL Chi-restraints excluded: chain DY residue 64 SER Chi-restraints excluded: chain DZ residue 22 VAL Chi-restraints excluded: chain DZ residue 64 SER Chi-restraints excluded: chain D0 residue 22 VAL Chi-restraints excluded: chain D0 residue 64 SER Chi-restraints excluded: chain D1 residue 22 VAL Chi-restraints excluded: chain D1 residue 64 SER Chi-restraints excluded: chain D2 residue 22 VAL Chi-restraints excluded: chain D2 residue 64 SER Chi-restraints excluded: chain D3 residue 22 VAL Chi-restraints excluded: chain D3 residue 64 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 0.9990 chunk 1364 optimal weight: 3.9990 chunk 757 optimal weight: 7.9990 chunk 466 optimal weight: 7.9990 chunk 920 optimal weight: 8.9990 chunk 728 optimal weight: 2.9990 chunk 1410 optimal weight: 2.9990 chunk 545 optimal weight: 4.9990 chunk 857 optimal weight: 2.9990 chunk 1050 optimal weight: 0.0670 chunk 1634 optimal weight: 7.9990 overall best weight: 2.0126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 56 HIS P 56 HIS R 56 HIS X 56 HIS 3 56 HIS 5 56 HIS 9 56 HIS h 56 HIS x 56 HIS y 56 HIS z 56 HIS AC 56 HIS AF 56 HIS AG 56 HIS AH 56 HIS AK 56 HIS AM 56 HIS AN 56 HIS AX 56 HIS AY 56 HIS A0 56 HIS A1 56 HIS A7 56 HIS A8 56 HIS BC 56 HIS BE 56 HIS BG 56 HIS BH 56 HIS BK 56 HIS BO 56 HIS BP 56 HIS BX 56 HIS BZ 56 HIS B1 56 HIS B2 56 HIS B3 56 HIS B6 56 HIS CA 56 HIS CC 56 HIS CF 56 HIS CG 56 HIS CJ 56 HIS CK 56 HIS CM 56 HIS CP 56 HIS CS 56 HIS CU 56 HIS CW 56 HIS CY 56 HIS C0 56 HIS C4 56 HIS C6 56 HIS C8 56 HIS C9 56 HIS DD 56 HIS DH 56 HIS DI 56 HIS DJ 56 HIS DM 56 HIS DO 56 HIS DQ 56 HIS DT 56 HIS DU 56 HIS DW 56 HIS DX 56 HIS DY 56 HIS DZ 56 HIS D0 56 HIS D1 56 HIS D2 56 HIS D3 56 HIS Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.1572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 140200 Z= 0.237 Angle : 0.655 8.248 191800 Z= 0.339 Chirality : 0.044 0.167 25200 Planarity : 0.006 0.044 23000 Dihedral : 4.017 15.151 19399 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 0.85 % Allowed : 15.90 % Favored : 83.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.78 (0.06), residues: 18400 helix: 2.84 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.25 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISD0 56 PHE 0.019 0.002 PHEBA 34 TYR 0.006 0.001 TYRDQ 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 2723 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 2596 time to evaluate : 11.120 Fit side-chains REVERT: B 95 LYS cc_start: 0.8987 (mmtt) cc_final: 0.8469 (tmtt) REVERT: C 68 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8255 (t80) REVERT: C 69 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8379 (t80) REVERT: C 95 LYS cc_start: 0.8836 (mmtt) cc_final: 0.8056 (tmtt) REVERT: D 69 PHE cc_start: 0.8892 (OUTLIER) cc_final: 0.8431 (t80) REVERT: D 95 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8173 (tmtt) REVERT: E 95 LYS cc_start: 0.8827 (mmtt) cc_final: 0.8095 (tmtt) REVERT: F 34 PHE cc_start: 0.8519 (t80) cc_final: 0.8253 (t80) REVERT: F 95 LYS cc_start: 0.8832 (mmtt) cc_final: 0.7884 (tmtt) REVERT: G 95 LYS cc_start: 0.8855 (mmtt) cc_final: 0.8054 (tmtt) REVERT: H 95 LYS cc_start: 0.8916 (mmtt) cc_final: 0.7932 (tmtt) REVERT: J 62 MET cc_start: 0.8780 (mmm) cc_final: 0.8474 (mtm) REVERT: M 62 MET cc_start: 0.8837 (mmm) cc_final: 0.8491 (mtm) REVERT: N 69 PHE cc_start: 0.8991 (OUTLIER) cc_final: 0.8434 (t80) REVERT: P 62 MET cc_start: 0.8893 (mmm) cc_final: 0.8608 (mtt) REVERT: P 95 LYS cc_start: 0.8911 (mmmt) cc_final: 0.8695 (mmmt) REVERT: S 69 PHE cc_start: 0.8760 (OUTLIER) cc_final: 0.8186 (t80) REVERT: V 62 MET cc_start: 0.8942 (mmm) cc_final: 0.8720 (mmm) REVERT: W 69 PHE cc_start: 0.8977 (OUTLIER) cc_final: 0.8506 (t80) REVERT: Z 62 MET cc_start: 0.8801 (mmm) cc_final: 0.8550 (mtm) REVERT: 4 95 LYS cc_start: 0.8981 (mmmt) cc_final: 0.8742 (mmtm) REVERT: 5 62 MET cc_start: 0.8819 (mmm) cc_final: 0.8600 (mtm) REVERT: 9 62 MET cc_start: 0.8859 (mmm) cc_final: 0.8423 (mtm) REVERT: m 69 PHE cc_start: 0.8905 (OUTLIER) cc_final: 0.8318 (t80) REVERT: o 69 PHE cc_start: 0.8982 (OUTLIER) cc_final: 0.8365 (t80) REVERT: AC 62 MET cc_start: 0.8769 (mmm) cc_final: 0.8513 (mtm) REVERT: AE 91 ILE cc_start: 0.9277 (mt) cc_final: 0.9020 (mt) REVERT: AG 62 MET cc_start: 0.8916 (mmm) cc_final: 0.8516 (mtm) REVERT: AM 69 PHE cc_start: 0.8945 (OUTLIER) cc_final: 0.8358 (t80) REVERT: AO 69 PHE cc_start: 0.8879 (OUTLIER) cc_final: 0.8260 (t80) REVERT: AZ 62 MET cc_start: 0.8937 (mmm) cc_final: 0.8644 (mmm) REVERT: A1 62 MET cc_start: 0.8875 (mmm) cc_final: 0.8529 (mtm) REVERT: A2 91 ILE cc_start: 0.9313 (mt) cc_final: 0.9059 (mt) REVERT: A6 62 MET cc_start: 0.8759 (mmm) cc_final: 0.8375 (mtm) REVERT: A8 62 MET cc_start: 0.8781 (mmm) cc_final: 0.8575 (mtm) REVERT: BB 62 MET cc_start: 0.8881 (mmm) cc_final: 0.8354 (mtm) REVERT: BD 69 PHE cc_start: 0.8849 (OUTLIER) cc_final: 0.8273 (t80) REVERT: BE 62 MET cc_start: 0.8833 (mmm) cc_final: 0.8605 (mtm) REVERT: BH 69 PHE cc_start: 0.8934 (OUTLIER) cc_final: 0.8383 (t80) REVERT: BN 69 PHE cc_start: 0.8986 (OUTLIER) cc_final: 0.8353 (t80) REVERT: BQ 62 MET cc_start: 0.8865 (mmm) cc_final: 0.8544 (mtm) REVERT: BV 62 MET cc_start: 0.8850 (mmm) cc_final: 0.8450 (mtm) REVERT: BX 5 THR cc_start: 0.6905 (t) cc_final: 0.6461 (t) REVERT: B0 62 MET cc_start: 0.8910 (mmm) cc_final: 0.8413 (mtm) REVERT: B3 69 PHE cc_start: 0.8830 (OUTLIER) cc_final: 0.8248 (t80) REVERT: CG 62 MET cc_start: 0.8785 (mmm) cc_final: 0.8514 (mtm) REVERT: CI 69 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.8369 (t80) REVERT: CQ 62 MET cc_start: 0.8834 (mmm) cc_final: 0.8275 (mtm) REVERT: CR 62 MET cc_start: 0.8903 (mmm) cc_final: 0.8663 (mmm) REVERT: CS 73 TYR cc_start: 0.8980 (m-10) cc_final: 0.8729 (m-10) REVERT: CX 62 MET cc_start: 0.8986 (mmm) cc_final: 0.8728 (mmm) REVERT: CX 69 PHE cc_start: 0.8893 (OUTLIER) cc_final: 0.8454 (t80) REVERT: C0 62 MET cc_start: 0.8881 (mmm) cc_final: 0.8553 (mtm) REVERT: DF 62 MET cc_start: 0.8886 (mmm) cc_final: 0.8678 (mmm) REVERT: DG 62 MET cc_start: 0.8831 (mmm) cc_final: 0.8545 (mtt) REVERT: DM 62 MET cc_start: 0.8819 (mmm) cc_final: 0.8384 (mtm) REVERT: DT 62 MET cc_start: 0.8915 (mmm) cc_final: 0.8614 (mtm) REVERT: DX 62 MET cc_start: 0.8421 (mmm) cc_final: 0.8068 (mtm) REVERT: DY 62 MET cc_start: 0.8626 (mmm) cc_final: 0.8416 (mmm) REVERT: DZ 62 MET cc_start: 0.8827 (mmm) cc_final: 0.8471 (mtm) REVERT: D0 62 MET cc_start: 0.8746 (mmm) cc_final: 0.8483 (mtm) REVERT: D1 62 MET cc_start: 0.8551 (mmm) cc_final: 0.8200 (mtm) REVERT: D2 62 MET cc_start: 0.8883 (mmm) cc_final: 0.8399 (mtm) REVERT: D3 62 MET cc_start: 0.8693 (mmm) cc_final: 0.8270 (mtm) outliers start: 127 outliers final: 35 residues processed: 2701 average time/residue: 1.1146 time to fit residues: 5429.9158 Evaluate side-chains 2167 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 2116 time to evaluate : 10.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain U residue 91 ILE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain l residue 91 ILE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 5 THR Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A5 residue 91 ILE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 8.9990 chunk 507 optimal weight: 5.9990 chunk 1360 optimal weight: 10.0000 chunk 1113 optimal weight: 0.9980 chunk 450 optimal weight: 10.0000 chunk 1637 optimal weight: 8.9990 chunk 1769 optimal weight: 9.9990 chunk 1458 optimal weight: 10.0000 chunk 1623 optimal weight: 9.9990 chunk 558 optimal weight: 8.9990 chunk 1313 optimal weight: 6.9990 overall best weight: 6.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 9 56 HIS BE 56 HIS BO 56 HIS CA 56 HIS C6 56 HIS DD 56 HIS DQ 56 HIS D3 60 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.2064 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.046 140200 Z= 0.385 Angle : 0.728 11.478 191800 Z= 0.378 Chirality : 0.045 0.186 25200 Planarity : 0.006 0.040 23000 Dihedral : 4.095 14.066 19000 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 12.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.71 % Favored : 93.29 % Rotamer: Outliers : 2.03 % Allowed : 19.61 % Favored : 78.35 % 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: 3.09 (0.06), residues: 18400 helix: 3.01 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.85 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBO 56 PHE 0.026 0.002 PHECC 34 TYR 0.012 0.002 TYRDK 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 2510 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 2205 time to evaluate : 11.160 Fit side-chains REVERT: B 95 LYS cc_start: 0.9130 (mmtt) cc_final: 0.8635 (tmtt) REVERT: C 95 LYS cc_start: 0.9009 (mmtt) cc_final: 0.8078 (tmtt) REVERT: D 69 PHE cc_start: 0.9234 (OUTLIER) cc_final: 0.8582 (t80) REVERT: D 95 LYS cc_start: 0.9218 (mmtt) cc_final: 0.8452 (tmtt) REVERT: E 68 PHE cc_start: 0.8709 (m-80) cc_final: 0.8498 (m-80) REVERT: E 95 LYS cc_start: 0.9007 (mmtt) cc_final: 0.8228 (tmtt) REVERT: F 95 LYS cc_start: 0.9036 (mmtt) cc_final: 0.7990 (tmtt) REVERT: G 95 LYS cc_start: 0.9195 (mmtt) cc_final: 0.8211 (tmtt) REVERT: H 95 LYS cc_start: 0.9042 (mmtt) cc_final: 0.7969 (tmtt) REVERT: I 62 MET cc_start: 0.8860 (mmm) cc_final: 0.8501 (mtm) REVERT: M 62 MET cc_start: 0.8837 (mmm) cc_final: 0.8495 (mtm) REVERT: N 69 PHE cc_start: 0.9237 (OUTLIER) cc_final: 0.8571 (t80) REVERT: P 62 MET cc_start: 0.8891 (mmm) cc_final: 0.8541 (mtm) REVERT: S 69 PHE cc_start: 0.9150 (OUTLIER) cc_final: 0.8470 (t80) REVERT: U 62 MET cc_start: 0.8760 (mmm) cc_final: 0.8411 (mtt) REVERT: W 69 PHE cc_start: 0.9249 (OUTLIER) cc_final: 0.8628 (t80) REVERT: X 95 LYS cc_start: 0.9031 (mmtt) cc_final: 0.8819 (mmtt) REVERT: 3 62 MET cc_start: 0.8929 (mmm) cc_final: 0.8455 (mtm) REVERT: 7 54 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.9020 (mm) REVERT: 7 62 MET cc_start: 0.8843 (mmm) cc_final: 0.8432 (mtm) REVERT: a 5 THR cc_start: 0.7499 (OUTLIER) cc_final: 0.7232 (t) REVERT: a 95 LYS cc_start: 0.8971 (mmmt) cc_final: 0.8699 (mmtm) REVERT: e 62 MET cc_start: 0.8729 (mmm) cc_final: 0.8498 (mtm) REVERT: h 69 PHE cc_start: 0.9200 (OUTLIER) cc_final: 0.8433 (t80) REVERT: m 69 PHE cc_start: 0.9227 (OUTLIER) cc_final: 0.8652 (t80) REVERT: o 69 PHE cc_start: 0.9214 (OUTLIER) cc_final: 0.8412 (t80) REVERT: t 62 MET cc_start: 0.8882 (mmm) cc_final: 0.8404 (mtm) REVERT: w 62 MET cc_start: 0.8879 (mmm) cc_final: 0.8311 (mtm) REVERT: AA 62 MET cc_start: 0.8880 (mmm) cc_final: 0.8433 (mtm) REVERT: AH 62 MET cc_start: 0.8896 (mmm) cc_final: 0.8615 (mtm) REVERT: AH 91 ILE cc_start: 0.9266 (mt) cc_final: 0.9017 (mt) REVERT: AJ 62 MET cc_start: 0.8842 (mmm) cc_final: 0.8574 (mtm) REVERT: AM 69 PHE cc_start: 0.9182 (OUTLIER) cc_final: 0.8472 (t80) REVERT: AO 69 PHE cc_start: 0.9131 (OUTLIER) cc_final: 0.8373 (t80) REVERT: AZ 62 MET cc_start: 0.8870 (mmm) cc_final: 0.8444 (mmm) REVERT: A5 95 LYS cc_start: 0.8981 (mmmt) cc_final: 0.8717 (mmmt) REVERT: A6 62 MET cc_start: 0.8863 (mmm) cc_final: 0.8484 (mtm) REVERT: A7 62 MET cc_start: 0.8972 (mmm) cc_final: 0.8469 (mtm) REVERT: A9 69 PHE cc_start: 0.9200 (OUTLIER) cc_final: 0.8293 (t80) REVERT: BC 62 MET cc_start: 0.8771 (mmm) cc_final: 0.8471 (mtm) REVERT: A 62 MET cc_start: 0.8761 (mmm) cc_final: 0.8460 (mtm) REVERT: BD 62 MET cc_start: 0.8792 (mmm) cc_final: 0.8514 (mtm) REVERT: BD 69 PHE cc_start: 0.9125 (OUTLIER) cc_final: 0.8384 (t80) REVERT: BN 62 MET cc_start: 0.8971 (mmm) cc_final: 0.8760 (mmm) REVERT: BP 62 MET cc_start: 0.8863 (mmm) cc_final: 0.8399 (mtm) REVERT: BR 26 LEU cc_start: 0.8999 (mt) cc_final: 0.8732 (mp) REVERT: BW 62 MET cc_start: 0.8966 (mmm) cc_final: 0.8511 (mtm) REVERT: B0 68 PHE cc_start: 0.8661 (m-80) cc_final: 0.8427 (m-80) REVERT: B3 62 MET cc_start: 0.8759 (mmm) cc_final: 0.8458 (mtm) REVERT: B3 69 PHE cc_start: 0.9097 (OUTLIER) cc_final: 0.8352 (t80) REVERT: CI 69 PHE cc_start: 0.9218 (OUTLIER) cc_final: 0.8438 (t80) REVERT: CR 62 MET cc_start: 0.8867 (mmm) cc_final: 0.8485 (mmm) REVERT: CS 62 MET cc_start: 0.8804 (mmm) cc_final: 0.8494 (mtm) REVERT: CV 69 PHE cc_start: 0.9200 (OUTLIER) cc_final: 0.8421 (t80) REVERT: CX 62 MET cc_start: 0.8956 (mmm) cc_final: 0.8664 (mmm) REVERT: CY 34 PHE cc_start: 0.8662 (t80) cc_final: 0.8451 (t80) REVERT: C4 95 LYS cc_start: 0.8935 (mmmt) cc_final: 0.8660 (mmmt) REVERT: DC 54 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.9032 (mm) REVERT: DC 62 MET cc_start: 0.8903 (mmm) cc_final: 0.8515 (mtm) REVERT: DE 62 MET cc_start: 0.8785 (mmm) cc_final: 0.8464 (mtm) REVERT: DK 94 GLU cc_start: 0.8835 (pm20) cc_final: 0.8618 (pm20) REVERT: DM 62 MET cc_start: 0.8779 (mmm) cc_final: 0.8579 (mtm) REVERT: DT 62 MET cc_start: 0.8919 (mmm) cc_final: 0.8692 (mtm) REVERT: DU 62 MET cc_start: 0.8928 (mmm) cc_final: 0.8534 (mtm) REVERT: D2 62 MET cc_start: 0.8686 (mmm) cc_final: 0.8427 (mtm) outliers start: 305 outliers final: 112 residues processed: 2364 average time/residue: 1.0780 time to fit residues: 4529.7582 Evaluate side-chains 2100 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1971 time to evaluate : 10.881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 76 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 76 LEU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 54 LEU Chi-restraints excluded: chain 9 residue 76 LEU Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain b residue 5 THR Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain e residue 76 LEU Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 76 LEU Chi-restraints excluded: chain h residue 5 THR Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain h residue 76 LEU Chi-restraints excluded: chain k residue 5 THR Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 5 THR Chi-restraints excluded: chain n residue 76 LEU Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 76 LEU Chi-restraints excluded: chain u residue 5 THR Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AC residue 76 LEU Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AH residue 76 LEU Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AL residue 5 THR Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AM residue 76 LEU Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 5 THR Chi-restraints excluded: chain A4 residue 76 LEU Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BD residue 5 THR Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BK residue 58 LEU Chi-restraints excluded: chain BM residue 76 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BO residue 54 LEU Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BR residue 76 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BV residue 76 LEU Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B3 residue 76 LEU Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B6 residue 76 LEU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B8 residue 76 LEU Chi-restraints excluded: chain B9 residue 5 THR Chi-restraints excluded: chain CC residue 58 LEU Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CF residue 5 THR Chi-restraints excluded: chain CG residue 94 GLU Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CL residue 76 LEU Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CS residue 5 THR Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CT residue 76 LEU Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 76 LEU Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C3 residue 54 LEU Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain DB residue 76 LEU Chi-restraints excluded: chain DC residue 54 LEU Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DO residue 76 LEU Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DX residue 76 LEU Chi-restraints excluded: chain DY 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 76 LEU Chi-restraints excluded: chain D3 residue 5 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.5980 chunk 1231 optimal weight: 1.9990 chunk 849 optimal weight: 4.9990 chunk 181 optimal weight: 5.9990 chunk 781 optimal weight: 3.9990 chunk 1099 optimal weight: 6.9990 chunk 1643 optimal weight: 8.9990 chunk 1739 optimal weight: 1.9990 chunk 858 optimal weight: 5.9990 chunk 1557 optimal weight: 3.9990 chunk 468 optimal weight: 6.9990 overall best weight: 2.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 56 HIS I 56 HIS K 56 HIS S 56 HIS U 56 HIS 1 56 HIS a 56 HIS e 56 HIS g 56 HIS l 56 HIS n 56 HIS p 56 HIS r 56 HIS s 56 HIS t 56 HIS w 56 HIS AA 56 HIS AD 56 HIS AI 56 HIS AJ 56 HIS AT 56 HIS AZ 56 HIS BA 56 HIS A 56 HIS BK 60 ASN BS 56 HIS BV 56 HIS BW 56 HIS B0 56 HIS CC 60 ASN CE 56 HIS CI 56 HIS CL 56 HIS CQ 56 HIS CV 56 HIS CZ 56 HIS C1 56 HIS C2 56 HIS C7 56 HIS DA 56 HIS DN 56 HIS DS 56 HIS Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8646 moved from start: 0.2277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 140200 Z= 0.247 Angle : 0.669 10.498 191800 Z= 0.346 Chirality : 0.044 0.173 25200 Planarity : 0.006 0.040 23000 Dihedral : 4.169 13.605 19000 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 2.81 % Allowed : 21.07 % Favored : 76.13 % 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: 2.81 (0.06), residues: 18400 helix: 2.78 (0.04), residues: 16200 sheet: None (None), residues: 0 loop : -6.05 (0.05), residues: 2200 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDG 56 PHE 0.024 0.001 PHE 5 34 TYR 0.007 0.001 TYR 5 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 2981 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 2560 time to evaluate : 13.290 Fit side-chains REVERT: B 95 LYS cc_start: 0.9080 (mmtt) cc_final: 0.8587 (tmtt) REVERT: C 68 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8345 (t80) REVERT: C 95 LYS cc_start: 0.8898 (mmtt) cc_final: 0.7988 (tmtt) REVERT: D 69 PHE cc_start: 0.9071 (OUTLIER) cc_final: 0.8522 (t80) REVERT: D 95 LYS cc_start: 0.8916 (mmtt) cc_final: 0.8119 (tmtt) REVERT: E 68 PHE cc_start: 0.8643 (m-80) cc_final: 0.8384 (m-80) REVERT: E 95 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8064 (tmtt) REVERT: F 62 MET cc_start: 0.8821 (mmm) cc_final: 0.8518 (mtm) REVERT: F 95 LYS cc_start: 0.8860 (mmtt) cc_final: 0.7809 (tmtt) REVERT: G 95 LYS cc_start: 0.8811 (mmtt) cc_final: 0.8037 (tmtt) REVERT: H 95 LYS cc_start: 0.8886 (mmtt) cc_final: 0.7701 (tmtt) REVERT: I 62 MET cc_start: 0.8831 (mmm) cc_final: 0.8504 (mtm) REVERT: N 69 PHE cc_start: 0.9087 (OUTLIER) cc_final: 0.8537 (t80) REVERT: P 62 MET cc_start: 0.8824 (mmm) cc_final: 0.8533 (mtm) REVERT: P 69 PHE cc_start: 0.8936 (OUTLIER) cc_final: 0.8433 (t80) REVERT: Q 62 MET cc_start: 0.8954 (mmm) cc_final: 0.8322 (mtm) REVERT: R 62 MET cc_start: 0.8774 (mmm) cc_final: 0.8563 (mtm) REVERT: S 69 PHE cc_start: 0.8953 (OUTLIER) cc_final: 0.8413 (t80) REVERT: U 62 MET cc_start: 0.8822 (mmm) cc_final: 0.8549 (mtt) REVERT: W 69 PHE cc_start: 0.9098 (OUTLIER) cc_final: 0.8673 (t80) REVERT: Y 69 PHE cc_start: 0.9084 (OUTLIER) cc_final: 0.8406 (t80) REVERT: Z 62 MET cc_start: 0.8661 (mtm) cc_final: 0.8437 (mtm) REVERT: 1 62 MET cc_start: 0.8780 (mmm) cc_final: 0.8410 (mtm) REVERT: 1 95 LYS cc_start: 0.9117 (OUTLIER) cc_final: 0.8535 (mmpt) REVERT: 2 62 MET cc_start: 0.8853 (mmm) cc_final: 0.8564 (mtm) REVERT: 2 68 PHE cc_start: 0.8713 (OUTLIER) cc_final: 0.8397 (t80) REVERT: 3 62 MET cc_start: 0.8840 (mmm) cc_final: 0.8521 (mtm) REVERT: 5 62 MET cc_start: 0.8610 (mtm) cc_final: 0.8203 (mtm) REVERT: 6 62 MET cc_start: 0.8992 (mmm) cc_final: 0.8640 (mtt) REVERT: 7 62 MET cc_start: 0.8756 (mmm) cc_final: 0.8482 (mmm) REVERT: 8 26 LEU cc_start: 0.8853 (mt) cc_final: 0.8651 (mp) REVERT: e 62 MET cc_start: 0.8803 (mmm) cc_final: 0.8584 (mtm) REVERT: f 91 ILE cc_start: 0.9166 (mt) cc_final: 0.8903 (mt) REVERT: h 69 PHE cc_start: 0.9055 (OUTLIER) cc_final: 0.8436 (t80) REVERT: i 62 MET cc_start: 0.8899 (mmm) cc_final: 0.8132 (mtm) REVERT: j 62 MET cc_start: 0.9004 (mmm) cc_final: 0.8559 (mtm) REVERT: m 69 PHE cc_start: 0.9074 (OUTLIER) cc_final: 0.8577 (t80) REVERT: n 62 MET cc_start: 0.8705 (mmm) cc_final: 0.8436 (mtm) REVERT: o 62 MET cc_start: 0.8874 (mmm) cc_final: 0.8475 (mtm) REVERT: o 69 PHE cc_start: 0.9101 (OUTLIER) cc_final: 0.8456 (t80) REVERT: q 62 MET cc_start: 0.8931 (mmm) cc_final: 0.8548 (mtm) REVERT: y 95 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8075 (mmtt) REVERT: AA 62 MET cc_start: 0.8827 (mmm) cc_final: 0.8488 (mtm) REVERT: AC 62 MET cc_start: 0.8631 (mtm) cc_final: 0.8389 (mtm) REVERT: AD 62 MET cc_start: 0.8869 (mmm) cc_final: 0.8492 (mtm) REVERT: AE 62 MET cc_start: 0.8957 (mmm) cc_final: 0.8612 (mtm) REVERT: AF 5 THR cc_start: 0.7565 (p) cc_final: 0.7353 (t) REVERT: AG 62 MET cc_start: 0.8507 (mtm) cc_final: 0.8283 (mtm) REVERT: AH 62 MET cc_start: 0.8934 (mmm) cc_final: 0.8620 (mtm) REVERT: AJ 62 MET cc_start: 0.8871 (mmm) cc_final: 0.8580 (mtm) REVERT: AK 5 THR cc_start: 0.8098 (p) cc_final: 0.7801 (t) REVERT: AM 5 THR cc_start: 0.7489 (p) cc_final: 0.7255 (t) REVERT: AM 62 MET cc_start: 0.8754 (mtm) cc_final: 0.8476 (mtm) REVERT: AM 69 PHE cc_start: 0.9001 (OUTLIER) cc_final: 0.8404 (t80) REVERT: AN 26 LEU cc_start: 0.9081 (mt) cc_final: 0.8870 (mp) REVERT: AO 69 PHE cc_start: 0.9002 (OUTLIER) cc_final: 0.8422 (t80) REVERT: AP 26 LEU cc_start: 0.8995 (mt) cc_final: 0.8717 (mp) REVERT: AQ 62 MET cc_start: 0.8820 (mmm) cc_final: 0.8518 (mtm) REVERT: AX 95 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8595 (mmtt) REVERT: AZ 62 MET cc_start: 0.8802 (mmm) cc_final: 0.8555 (mtm) REVERT: A1 62 MET cc_start: 0.8819 (mtm) cc_final: 0.8476 (mtm) REVERT: A3 62 MET cc_start: 0.8875 (mmm) cc_final: 0.8655 (mtm) REVERT: A6 62 MET cc_start: 0.8724 (mmm) cc_final: 0.8464 (mtm) REVERT: A7 62 MET cc_start: 0.8894 (mmm) cc_final: 0.8453 (mtm) REVERT: A8 62 MET cc_start: 0.8672 (mtm) cc_final: 0.8412 (mtm) REVERT: A9 69 PHE cc_start: 0.9046 (OUTLIER) cc_final: 0.8300 (t80) REVERT: A 62 MET cc_start: 0.8766 (mmm) cc_final: 0.8493 (mtm) REVERT: BD 62 MET cc_start: 0.8742 (mmm) cc_final: 0.8483 (mtm) REVERT: BD 69 PHE cc_start: 0.9009 (OUTLIER) cc_final: 0.8420 (t80) REVERT: BE 62 MET cc_start: 0.8684 (mtm) cc_final: 0.8389 (mtm) REVERT: BK 62 MET cc_start: 0.8872 (mmm) cc_final: 0.8454 (mtm) REVERT: BS 62 MET cc_start: 0.8867 (mmm) cc_final: 0.8624 (mtm) REVERT: BS 95 LYS cc_start: 0.8982 (mmtt) cc_final: 0.8752 (mmtt) REVERT: B0 26 LEU cc_start: 0.8914 (mt) cc_final: 0.8708 (mp) REVERT: B0 62 MET cc_start: 0.8317 (mtt) cc_final: 0.7927 (mtm) REVERT: B3 69 PHE cc_start: 0.9000 (OUTLIER) cc_final: 0.8419 (t80) REVERT: B7 69 PHE cc_start: 0.9097 (OUTLIER) cc_final: 0.8524 (t80) REVERT: CG 62 MET cc_start: 0.8729 (mtm) cc_final: 0.8397 (mtm) REVERT: CI 69 PHE cc_start: 0.9051 (OUTLIER) cc_final: 0.8389 (t80) REVERT: CK 62 MET cc_start: 0.8738 (mtm) cc_final: 0.8462 (mtm) REVERT: CL 62 MET cc_start: 0.8792 (mmm) cc_final: 0.8494 (mtm) REVERT: CM 62 MET cc_start: 0.8853 (mmm) cc_final: 0.8499 (mtm) REVERT: CO 68 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8454 (t80) REVERT: CR 62 MET cc_start: 0.8831 (mmm) cc_final: 0.8457 (mmm) REVERT: CS 62 MET cc_start: 0.8767 (mmm) cc_final: 0.8558 (mtm) REVERT: CV 69 PHE cc_start: 0.9062 (OUTLIER) cc_final: 0.8417 (t80) REVERT: CX 62 MET cc_start: 0.8846 (mmm) cc_final: 0.8556 (mtm) REVERT: CX 69 PHE cc_start: 0.9009 (OUTLIER) cc_final: 0.8529 (t80) REVERT: C0 62 MET cc_start: 0.8613 (mtm) cc_final: 0.8332 (mtm) REVERT: C8 62 MET cc_start: 0.8800 (mmm) cc_final: 0.8481 (mtm) REVERT: DE 62 MET cc_start: 0.8870 (mmm) cc_final: 0.8581 (mtm) REVERT: DF 62 MET cc_start: 0.8584 (mmm) cc_final: 0.8369 (mtm) REVERT: DG 5 THR cc_start: 0.7559 (p) cc_final: 0.7315 (t) REVERT: DM 62 MET cc_start: 0.8718 (mmm) cc_final: 0.8489 (mtm) REVERT: DU 62 MET cc_start: 0.8934 (mmm) cc_final: 0.8592 (mtm) REVERT: D1 62 MET cc_start: 0.8598 (mtm) cc_final: 0.8230 (mtm) outliers start: 421 outliers final: 81 residues processed: 2895 average time/residue: 1.0718 time to fit residues: 5554.1429 Evaluate side-chains 2334 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 2230 time to evaluate : 10.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain k residue 5 THR Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 5 THR Chi-restraints excluded: chain n residue 76 LEU Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 5 THR Chi-restraints excluded: chain u residue 5 THR Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AA residue 94 GLU Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AL residue 5 THR Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A5 residue 91 ILE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BD residue 5 THR Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BM residue 76 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B3 residue 76 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B9 residue 5 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CF residue 5 THR Chi-restraints excluded: chain CF residue 68 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CO residue 68 PHE Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 5 THR Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D3 residue 5 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 2.9990 chunk 987 optimal weight: 3.9990 chunk 25 optimal weight: 9.9990 chunk 1295 optimal weight: 9.9990 chunk 717 optimal weight: 1.9990 chunk 1484 optimal weight: 6.9990 chunk 1202 optimal weight: 10.0000 chunk 2 optimal weight: 6.9990 chunk 888 optimal weight: 10.0000 chunk 1561 optimal weight: 20.0000 chunk 439 optimal weight: 10.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.2512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 140200 Z= 0.323 Angle : 0.696 10.661 191800 Z= 0.363 Chirality : 0.044 0.165 25200 Planarity : 0.005 0.039 23000 Dihedral : 4.206 14.743 19000 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 12.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer: Outliers : 1.21 % Allowed : 23.96 % Favored : 74.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.75 (0.06), residues: 18400 helix: 2.74 (0.04), residues: 16200 sheet: None (None), residues: 0 loop : -6.10 (0.06), residues: 2200 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISAL 56 PHE 0.023 0.002 PHE 5 34 TYR 0.009 0.001 TYR 5 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 2446 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 2265 time to evaluate : 11.231 Fit side-chains REVERT: B 95 LYS cc_start: 0.9062 (mmtt) cc_final: 0.8520 (tmtt) REVERT: C 62 MET cc_start: 0.8853 (mmm) cc_final: 0.8625 (mtm) REVERT: C 95 LYS cc_start: 0.8886 (mmtt) cc_final: 0.7964 (tmtt) REVERT: D 69 PHE cc_start: 0.9178 (OUTLIER) cc_final: 0.8625 (t80) REVERT: D 95 LYS cc_start: 0.9044 (mmtt) cc_final: 0.8213 (tmtt) REVERT: E 68 PHE cc_start: 0.8691 (m-80) cc_final: 0.8437 (m-80) REVERT: E 95 LYS cc_start: 0.8959 (mmtt) cc_final: 0.8054 (tmtt) REVERT: F 62 MET cc_start: 0.8828 (mmm) cc_final: 0.8604 (mtm) REVERT: F 95 LYS cc_start: 0.8953 (mmtt) cc_final: 0.7852 (tmtt) REVERT: G 62 MET cc_start: 0.8605 (mtm) cc_final: 0.8367 (mtm) REVERT: G 95 LYS cc_start: 0.9017 (mmtt) cc_final: 0.8092 (tmtt) REVERT: H 95 LYS cc_start: 0.8933 (mmtt) cc_final: 0.7847 (tmtt) REVERT: I 62 MET cc_start: 0.8956 (mmm) cc_final: 0.8608 (mtm) REVERT: M 62 MET cc_start: 0.8585 (mtm) cc_final: 0.8339 (mtm) REVERT: N 69 PHE cc_start: 0.9164 (OUTLIER) cc_final: 0.8578 (t80) REVERT: P 62 MET cc_start: 0.8791 (mmm) cc_final: 0.8560 (mtm) REVERT: P 69 PHE cc_start: 0.9091 (OUTLIER) cc_final: 0.8530 (t80) REVERT: Q 62 MET cc_start: 0.8891 (mmm) cc_final: 0.8435 (mtm) REVERT: S 62 MET cc_start: 0.8921 (mmm) cc_final: 0.8586 (mtm) REVERT: S 69 PHE cc_start: 0.9047 (OUTLIER) cc_final: 0.8472 (t80) REVERT: V 62 MET cc_start: 0.8532 (mtm) cc_final: 0.8152 (mtm) REVERT: W 69 PHE cc_start: 0.9156 (OUTLIER) cc_final: 0.8690 (t80) REVERT: Y 69 PHE cc_start: 0.9173 (OUTLIER) cc_final: 0.8441 (t80) REVERT: Z 62 MET cc_start: 0.8592 (mtm) cc_final: 0.8390 (mtm) REVERT: 1 95 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8548 (mmpt) REVERT: 2 62 MET cc_start: 0.8810 (mmm) cc_final: 0.8590 (mtm) REVERT: 5 62 MET cc_start: 0.8617 (mtm) cc_final: 0.8211 (mtm) REVERT: 6 62 MET cc_start: 0.8886 (mmm) cc_final: 0.8530 (mtm) REVERT: 7 62 MET cc_start: 0.8774 (mmm) cc_final: 0.8527 (mmm) REVERT: f 62 MET cc_start: 0.8878 (mmm) cc_final: 0.8509 (mtm) REVERT: f 91 ILE cc_start: 0.9202 (mt) cc_final: 0.8932 (mt) REVERT: h 69 PHE cc_start: 0.9074 (OUTLIER) cc_final: 0.8401 (t80) REVERT: i 62 MET cc_start: 0.8758 (mmm) cc_final: 0.8550 (mtm) REVERT: m 69 PHE cc_start: 0.9151 (OUTLIER) cc_final: 0.8633 (t80) REVERT: o 62 MET cc_start: 0.8868 (mmm) cc_final: 0.8589 (mtm) REVERT: o 69 PHE cc_start: 0.9137 (OUTLIER) cc_final: 0.8460 (t80) REVERT: q 62 MET cc_start: 0.8831 (mmm) cc_final: 0.8569 (mtm) REVERT: w 62 MET cc_start: 0.8585 (mtm) cc_final: 0.8300 (mtm) REVERT: AA 62 MET cc_start: 0.8839 (mmm) cc_final: 0.8529 (mtm) REVERT: AC 62 MET cc_start: 0.8597 (mtm) cc_final: 0.8393 (mtm) REVERT: AE 62 MET cc_start: 0.8886 (mmm) cc_final: 0.8642 (mtm) REVERT: AF 68 PHE cc_start: 0.8663 (m-80) cc_final: 0.8344 (t80) REVERT: AJ 62 MET cc_start: 0.8897 (mmm) cc_final: 0.8625 (mtm) REVERT: AL 62 MET cc_start: 0.8452 (mtm) cc_final: 0.8191 (mtm) REVERT: AM 5 THR cc_start: 0.7472 (p) cc_final: 0.7197 (t) REVERT: AM 62 MET cc_start: 0.8646 (mtm) cc_final: 0.8409 (mtm) REVERT: AM 69 PHE cc_start: 0.9105 (OUTLIER) cc_final: 0.8483 (t80) REVERT: AO 69 PHE cc_start: 0.9085 (OUTLIER) cc_final: 0.8500 (t80) REVERT: AP 26 LEU cc_start: 0.9078 (mt) cc_final: 0.8821 (mp) REVERT: AT 62 MET cc_start: 0.8869 (mmm) cc_final: 0.8211 (mtm) REVERT: AV 95 LYS cc_start: 0.9018 (mmmt) cc_final: 0.8799 (mmmt) REVERT: AZ 62 MET cc_start: 0.8824 (mmm) cc_final: 0.8598 (mtm) REVERT: A5 94 GLU cc_start: 0.8759 (pm20) cc_final: 0.8554 (pm20) REVERT: A6 62 MET cc_start: 0.8772 (mmm) cc_final: 0.8512 (mtm) REVERT: A7 62 MET cc_start: 0.8881 (mmm) cc_final: 0.8581 (mtm) REVERT: A8 62 MET cc_start: 0.8659 (mtm) cc_final: 0.8445 (mtm) REVERT: A8 95 LYS cc_start: 0.8889 (mmtt) cc_final: 0.8649 (mmtt) REVERT: A9 69 PHE cc_start: 0.9076 (OUTLIER) cc_final: 0.8360 (t80) REVERT: BD 62 MET cc_start: 0.8744 (mmm) cc_final: 0.8419 (mtm) REVERT: BE 62 MET cc_start: 0.8526 (mtm) cc_final: 0.8241 (mtm) REVERT: BK 62 MET cc_start: 0.8815 (mmm) cc_final: 0.8532 (mtm) REVERT: BO 62 MET cc_start: 0.8828 (mmm) cc_final: 0.8563 (mtm) REVERT: BQ 62 MET cc_start: 0.8539 (mtm) cc_final: 0.8207 (mtm) REVERT: BS 62 MET cc_start: 0.8825 (mmm) cc_final: 0.8606 (mtm) REVERT: BS 95 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8731 (mmtt) REVERT: BT 62 MET cc_start: 0.8768 (mmm) cc_final: 0.8311 (mtm) REVERT: BU 62 MET cc_start: 0.8966 (mmm) cc_final: 0.8505 (mtm) REVERT: B0 62 MET cc_start: 0.8371 (mtt) cc_final: 0.8118 (mtt) REVERT: B2 31 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8694 (mm) REVERT: B3 69 PHE cc_start: 0.9062 (OUTLIER) cc_final: 0.8442 (t80) REVERT: B7 69 PHE cc_start: 0.9183 (OUTLIER) cc_final: 0.8597 (t80) REVERT: CG 62 MET cc_start: 0.8706 (mtm) cc_final: 0.8379 (mtm) REVERT: CI 69 PHE cc_start: 0.9174 (OUTLIER) cc_final: 0.8443 (t80) REVERT: CK 62 MET cc_start: 0.8735 (mtm) cc_final: 0.8471 (mtm) REVERT: CM 62 MET cc_start: 0.8857 (mmm) cc_final: 0.8570 (mtm) REVERT: CN 62 MET cc_start: 0.8703 (mmm) cc_final: 0.8310 (mtm) REVERT: CR 62 MET cc_start: 0.8805 (mmm) cc_final: 0.8287 (mtm) REVERT: CU 62 MET cc_start: 0.8581 (mtm) cc_final: 0.8372 (mtm) REVERT: CV 69 PHE cc_start: 0.9161 (OUTLIER) cc_final: 0.8492 (t80) REVERT: CX 62 MET cc_start: 0.8845 (mmm) cc_final: 0.8588 (mtm) REVERT: CX 69 PHE cc_start: 0.9097 (OUTLIER) cc_final: 0.8590 (t80) REVERT: C8 62 MET cc_start: 0.8802 (mmm) cc_final: 0.8521 (mtm) REVERT: DA 62 MET cc_start: 0.8722 (mmm) cc_final: 0.8502 (mtm) REVERT: DC 62 MET cc_start: 0.8637 (mtm) cc_final: 0.8390 (mtm) REVERT: DE 62 MET cc_start: 0.8856 (mmm) cc_final: 0.8540 (mtm) REVERT: DH 5 THR cc_start: 0.7509 (t) cc_final: 0.7199 (t) REVERT: DM 62 MET cc_start: 0.8778 (mmm) cc_final: 0.8534 (mtm) REVERT: DN 62 MET cc_start: 0.8915 (mmm) cc_final: 0.8596 (mtm) REVERT: DN 94 GLU cc_start: 0.8807 (pm20) cc_final: 0.8461 (pm20) REVERT: DT 62 MET cc_start: 0.8651 (mtm) cc_final: 0.8355 (mtm) REVERT: DU 62 MET cc_start: 0.8958 (mmm) cc_final: 0.8589 (mtm) REVERT: D1 62 MET cc_start: 0.8592 (mtm) cc_final: 0.8299 (mtm) REVERT: D2 62 MET cc_start: 0.8626 (mtm) cc_final: 0.8210 (mtm) REVERT: D3 95 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8894 (mmtm) outliers start: 181 outliers final: 114 residues processed: 2375 average time/residue: 1.0959 time to fit residues: 4605.8707 Evaluate side-chains 2260 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 2126 time to evaluate : 13.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain 9 residue 76 LEU Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain h residue 5 THR Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 76 LEU Chi-restraints excluded: chain k residue 5 THR Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 5 THR Chi-restraints excluded: chain n residue 76 LEU Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 5 THR Chi-restraints excluded: chain t residue 76 LEU Chi-restraints excluded: chain u residue 5 THR Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 5 THR Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AC residue 76 LEU Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AH residue 76 LEU Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AL residue 5 THR Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AR residue 76 LEU Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BD residue 5 THR Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BM residue 76 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BR residue 76 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B3 residue 76 LEU Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B6 residue 76 LEU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B8 residue 76 LEU Chi-restraints excluded: chain B9 residue 5 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 76 LEU Chi-restraints excluded: chain CF residue 5 THR Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CL residue 76 LEU Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CS residue 5 THR Chi-restraints excluded: chain CS residue 54 LEU Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CT residue 76 LEU Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 76 LEU Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 76 LEU Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DH residue 76 LEU Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DO residue 76 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 76 LEU Chi-restraints excluded: chain DR residue 91 ILE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 76 LEU Chi-restraints excluded: chain DX residue 76 LEU Chi-restraints excluded: chain DY 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 76 LEU Chi-restraints excluded: chain D3 residue 5 THR Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 5.9990 chunk 1566 optimal weight: 0.5980 chunk 343 optimal weight: 6.9990 chunk 1021 optimal weight: 20.0000 chunk 429 optimal weight: 2.9990 chunk 1741 optimal weight: 8.9990 chunk 1445 optimal weight: 3.9990 chunk 806 optimal weight: 7.9990 chunk 144 optimal weight: 0.0770 chunk 576 optimal weight: 0.2980 chunk 914 optimal weight: 9.9990 overall best weight: 1.5942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 56 HIS Z 56 HIS 2 56 HIS 6 56 HIS 7 56 HIS 8 56 HIS i 56 HIS k 56 HIS q 56 HIS v 56 HIS AR 56 HIS A6 56 HIS BE 56 HIS BN 56 HIS BO 56 HIS BT 56 HIS B7 56 HIS C3 56 HIS C6 56 HIS DC 56 HIS DE 56 HIS DG 56 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.2707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 140200 Z= 0.235 Angle : 0.663 11.162 191800 Z= 0.342 Chirality : 0.043 0.160 25200 Planarity : 0.006 0.040 23000 Dihedral : 4.187 15.084 19000 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 1.60 % Allowed : 24.26 % Favored : 74.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.05 (0.06), residues: 18400 helix: 2.97 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.75 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBK 56 PHE 0.021 0.001 PHEBJ 34 TYR 0.005 0.001 TYR f 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 2654 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 2414 time to evaluate : 11.116 Fit side-chains REVERT: B 95 LYS cc_start: 0.9009 (mmtt) cc_final: 0.8167 (tmtt) REVERT: C 31 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8672 (mm) REVERT: C 69 PHE cc_start: 0.8931 (OUTLIER) cc_final: 0.8378 (t80) REVERT: C 95 LYS cc_start: 0.8824 (mmtt) cc_final: 0.7923 (tmtt) REVERT: D 69 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8586 (t80) REVERT: D 95 LYS cc_start: 0.8918 (mmtt) cc_final: 0.7998 (tmtt) REVERT: E 68 PHE cc_start: 0.8699 (m-80) cc_final: 0.8429 (m-80) REVERT: E 95 LYS cc_start: 0.8907 (mmtt) cc_final: 0.7790 (tmtt) REVERT: F 95 LYS cc_start: 0.8784 (mmtt) cc_final: 0.7619 (tmtt) REVERT: G 31 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8574 (mm) REVERT: G 62 MET cc_start: 0.8602 (mtm) cc_final: 0.8326 (mtm) REVERT: G 95 LYS cc_start: 0.8971 (mmtt) cc_final: 0.8019 (tmtt) REVERT: H 95 LYS cc_start: 0.8802 (mmtt) cc_final: 0.7624 (tmtt) REVERT: I 5 THR cc_start: 0.7621 (p) cc_final: 0.7393 (t) REVERT: I 62 MET cc_start: 0.8968 (mmm) cc_final: 0.8564 (mtm) REVERT: N 69 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8496 (t80) REVERT: O 34 PHE cc_start: 0.8284 (t80) cc_final: 0.8079 (t80) REVERT: Q 62 MET cc_start: 0.8830 (mmm) cc_final: 0.8380 (mtm) REVERT: R 68 PHE cc_start: 0.8678 (OUTLIER) cc_final: 0.8357 (t80) REVERT: R 69 PHE cc_start: 0.8994 (OUTLIER) cc_final: 0.8317 (t80) REVERT: S 62 MET cc_start: 0.8874 (mmm) cc_final: 0.8652 (mtm) REVERT: S 69 PHE cc_start: 0.8884 (OUTLIER) cc_final: 0.8379 (t80) REVERT: T 69 PHE cc_start: 0.8967 (OUTLIER) cc_final: 0.8436 (t80) REVERT: V 31 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8543 (mm) REVERT: V 62 MET cc_start: 0.8498 (mtm) cc_final: 0.8264 (mtm) REVERT: W 69 PHE cc_start: 0.8993 (OUTLIER) cc_final: 0.8611 (t80) REVERT: X 69 PHE cc_start: 0.8972 (OUTLIER) cc_final: 0.8291 (t80) REVERT: Y 69 PHE cc_start: 0.9009 (OUTLIER) cc_final: 0.8466 (t80) REVERT: Z 62 MET cc_start: 0.8587 (mtm) cc_final: 0.8364 (mtm) REVERT: Z 69 PHE cc_start: 0.8952 (OUTLIER) cc_final: 0.8442 (t80) REVERT: 1 95 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8489 (mmpt) REVERT: 2 68 PHE cc_start: 0.8730 (OUTLIER) cc_final: 0.8425 (t80) REVERT: 2 69 PHE cc_start: 0.9016 (OUTLIER) cc_final: 0.8561 (t80) REVERT: 3 69 PHE cc_start: 0.8959 (OUTLIER) cc_final: 0.8400 (t80) REVERT: 5 62 MET cc_start: 0.8546 (mtm) cc_final: 0.8149 (mtm) REVERT: 6 62 MET cc_start: 0.8873 (mmm) cc_final: 0.8549 (mtm) REVERT: 7 62 MET cc_start: 0.8777 (mmm) cc_final: 0.8533 (mmm) REVERT: 8 62 MET cc_start: 0.8790 (mmm) cc_final: 0.8476 (mtm) REVERT: a 94 GLU cc_start: 0.8742 (pm20) cc_final: 0.8536 (pm20) REVERT: e 69 PHE cc_start: 0.8997 (OUTLIER) cc_final: 0.8296 (t80) REVERT: f 62 MET cc_start: 0.8824 (mmm) cc_final: 0.8494 (mtm) REVERT: f 68 PHE cc_start: 0.8765 (m-80) cc_final: 0.8394 (t80) REVERT: f 91 ILE cc_start: 0.9051 (mt) cc_final: 0.8741 (mt) REVERT: h 68 PHE cc_start: 0.8791 (m-80) cc_final: 0.8394 (t80) REVERT: h 69 PHE cc_start: 0.8915 (OUTLIER) cc_final: 0.8318 (t80) REVERT: j 62 MET cc_start: 0.8697 (mtm) cc_final: 0.8401 (mtm) REVERT: k 69 PHE cc_start: 0.8910 (OUTLIER) cc_final: 0.8223 (t80) REVERT: m 69 PHE cc_start: 0.8955 (OUTLIER) cc_final: 0.8437 (t80) REVERT: m 95 LYS cc_start: 0.8895 (mmmt) cc_final: 0.8682 (mmmt) REVERT: o 62 MET cc_start: 0.8774 (mmm) cc_final: 0.8537 (mtm) REVERT: o 69 PHE cc_start: 0.8958 (OUTLIER) cc_final: 0.8446 (t80) REVERT: w 62 MET cc_start: 0.8563 (mtm) cc_final: 0.8266 (mtm) REVERT: x 69 PHE cc_start: 0.8973 (OUTLIER) cc_final: 0.8682 (m-80) REVERT: y 95 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8027 (mmtt) REVERT: AA 62 MET cc_start: 0.8802 (mmm) cc_final: 0.8520 (mtm) REVERT: AC 62 MET cc_start: 0.8601 (mtm) cc_final: 0.8382 (mtm) REVERT: AD 62 MET cc_start: 0.8608 (mtm) cc_final: 0.8173 (mtm) REVERT: AF 68 PHE cc_start: 0.8594 (m-80) cc_final: 0.8292 (t80) REVERT: AH 62 MET cc_start: 0.8933 (mmm) cc_final: 0.8566 (mtm) REVERT: AJ 62 MET cc_start: 0.8906 (mmm) cc_final: 0.8607 (mtm) REVERT: AL 62 MET cc_start: 0.8411 (mtm) cc_final: 0.8162 (mtm) REVERT: AM 69 PHE cc_start: 0.8966 (OUTLIER) cc_final: 0.8452 (t80) REVERT: AO 69 PHE cc_start: 0.8926 (OUTLIER) cc_final: 0.8465 (t80) REVERT: AQ 62 MET cc_start: 0.8632 (mtm) cc_final: 0.8199 (mtm) REVERT: AS 69 PHE cc_start: 0.9014 (OUTLIER) cc_final: 0.8533 (t80) REVERT: AT 62 MET cc_start: 0.8842 (mmm) cc_final: 0.8268 (mtm) REVERT: AV 69 PHE cc_start: 0.8960 (OUTLIER) cc_final: 0.7953 (t80) REVERT: AY 69 PHE cc_start: 0.9025 (OUTLIER) cc_final: 0.8402 (t80) REVERT: AZ 62 MET cc_start: 0.8802 (mmm) cc_final: 0.8576 (mtm) REVERT: A0 68 PHE cc_start: 0.8643 (OUTLIER) cc_final: 0.8366 (t80) REVERT: A1 95 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8571 (mmmt) REVERT: A3 62 MET cc_start: 0.8691 (mtm) cc_final: 0.8446 (mtm) REVERT: A6 62 MET cc_start: 0.8728 (mmm) cc_final: 0.8487 (mtm) REVERT: A7 62 MET cc_start: 0.8863 (mmm) cc_final: 0.8511 (mtm) REVERT: A7 68 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8352 (t80) REVERT: A8 62 MET cc_start: 0.8532 (mtm) cc_final: 0.8230 (mtm) REVERT: A9 69 PHE cc_start: 0.8914 (OUTLIER) cc_final: 0.8366 (t80) REVERT: BB 95 LYS cc_start: 0.9002 (mmtt) cc_final: 0.8639 (mmmt) REVERT: BC 62 MET cc_start: 0.8549 (mtm) cc_final: 0.8313 (mtm) REVERT: BC 69 PHE cc_start: 0.8910 (OUTLIER) cc_final: 0.8302 (t80) REVERT: A 31 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8719 (mm) REVERT: BD 62 MET cc_start: 0.8754 (mmm) cc_final: 0.8435 (mtm) REVERT: BD 69 PHE cc_start: 0.8900 (OUTLIER) cc_final: 0.8387 (t80) REVERT: BE 31 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8626 (mm) REVERT: BE 62 MET cc_start: 0.8501 (mtm) cc_final: 0.8221 (mtm) REVERT: BG 69 PHE cc_start: 0.9004 (OUTLIER) cc_final: 0.8452 (t80) REVERT: BH 69 PHE cc_start: 0.9032 (OUTLIER) cc_final: 0.8576 (t80) REVERT: BK 62 MET cc_start: 0.8782 (mmm) cc_final: 0.8345 (mtm) REVERT: BN 69 PHE cc_start: 0.9041 (OUTLIER) cc_final: 0.8426 (t80) REVERT: BQ 62 MET cc_start: 0.8533 (mtm) cc_final: 0.8179 (mtm) REVERT: BS 62 MET cc_start: 0.8838 (mmm) cc_final: 0.8613 (mtm) REVERT: BS 95 LYS cc_start: 0.8930 (mmtt) cc_final: 0.8609 (mmtt) REVERT: BT 62 MET cc_start: 0.8706 (mmm) cc_final: 0.8437 (mtm) REVERT: BW 62 MET cc_start: 0.8471 (mtm) cc_final: 0.8233 (mtm) REVERT: B0 62 MET cc_start: 0.8381 (mtt) cc_final: 0.8180 (mtt) REVERT: B0 94 GLU cc_start: 0.8720 (pm20) cc_final: 0.8513 (pm20) REVERT: B3 69 PHE cc_start: 0.8883 (OUTLIER) cc_final: 0.8456 (t80) REVERT: B7 69 PHE cc_start: 0.8916 (OUTLIER) cc_final: 0.8446 (t80) REVERT: CB 62 MET cc_start: 0.8470 (mtm) cc_final: 0.8118 (mtm) REVERT: CC 62 MET cc_start: 0.8368 (mtt) cc_final: 0.7966 (mtm) REVERT: CC 69 PHE cc_start: 0.9027 (OUTLIER) cc_final: 0.8348 (t80) REVERT: CD 26 LEU cc_start: 0.9022 (mt) cc_final: 0.8786 (mp) REVERT: CF 69 PHE cc_start: 0.8984 (OUTLIER) cc_final: 0.8318 (t80) REVERT: CG 62 MET cc_start: 0.8710 (mtm) cc_final: 0.8375 (mtm) REVERT: CH 68 PHE cc_start: 0.8713 (m-80) cc_final: 0.8452 (t80) REVERT: CI 5 THR cc_start: 0.7349 (p) cc_final: 0.7011 (t) REVERT: CI 69 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8422 (t80) REVERT: CK 62 MET cc_start: 0.8696 (mtm) cc_final: 0.8418 (mtm) REVERT: CM 62 MET cc_start: 0.8873 (mmm) cc_final: 0.8604 (mtm) REVERT: CM 69 PHE cc_start: 0.9028 (OUTLIER) cc_final: 0.8346 (t80) REVERT: CN 62 MET cc_start: 0.8800 (mmm) cc_final: 0.8499 (mtm) REVERT: CO 62 MET cc_start: 0.8872 (mmm) cc_final: 0.8522 (mtm) REVERT: CP 62 MET cc_start: 0.8545 (mtm) cc_final: 0.8286 (mtm) REVERT: CR 62 MET cc_start: 0.8787 (mmm) cc_final: 0.8310 (mtm) REVERT: CS 31 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8610 (mm) REVERT: CS 62 MET cc_start: 0.8790 (mmm) cc_final: 0.8509 (mtm) REVERT: CS 69 PHE cc_start: 0.9006 (OUTLIER) cc_final: 0.8547 (t80) REVERT: CU 62 MET cc_start: 0.8593 (mtm) cc_final: 0.8336 (mtm) REVERT: CV 69 PHE cc_start: 0.8948 (OUTLIER) cc_final: 0.8411 (t80) REVERT: CW 62 MET cc_start: 0.8825 (mmm) cc_final: 0.8358 (mtm) REVERT: CX 62 MET cc_start: 0.8835 (mmm) cc_final: 0.8573 (mtm) REVERT: CX 69 PHE cc_start: 0.8912 (OUTLIER) cc_final: 0.8506 (t80) REVERT: CY 69 PHE cc_start: 0.9090 (OUTLIER) cc_final: 0.8397 (t80) REVERT: C0 62 MET cc_start: 0.8673 (mtm) cc_final: 0.8352 (mtm) REVERT: C1 68 PHE cc_start: 0.8659 (m-80) cc_final: 0.8398 (t80) REVERT: C6 69 PHE cc_start: 0.8937 (OUTLIER) cc_final: 0.8251 (t80) REVERT: C7 91 ILE cc_start: 0.9197 (mt) cc_final: 0.8991 (mt) REVERT: C8 62 MET cc_start: 0.8794 (mmm) cc_final: 0.8500 (mtm) REVERT: C8 69 PHE cc_start: 0.9077 (OUTLIER) cc_final: 0.8538 (t80) REVERT: DC 62 MET cc_start: 0.8543 (mtm) cc_final: 0.8265 (mtm) REVERT: DE 62 MET cc_start: 0.8904 (mmm) cc_final: 0.8595 (mtm) REVERT: DG 31 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8701 (mm) REVERT: DI 69 PHE cc_start: 0.8995 (OUTLIER) cc_final: 0.8372 (t80) REVERT: DM 62 MET cc_start: 0.8829 (mmm) cc_final: 0.8559 (mtm) REVERT: DN 62 MET cc_start: 0.8854 (mmm) cc_final: 0.8570 (mtm) REVERT: DN 69 PHE cc_start: 0.9075 (OUTLIER) cc_final: 0.8608 (t80) REVERT: DP 69 PHE cc_start: 0.9039 (OUTLIER) cc_final: 0.8541 (t80) REVERT: DT 62 MET cc_start: 0.8610 (mtm) cc_final: 0.8322 (mtm) REVERT: DU 62 MET cc_start: 0.8951 (mmm) cc_final: 0.8587 (mtm) REVERT: DW 69 PHE cc_start: 0.8969 (OUTLIER) cc_final: 0.8193 (t80) REVERT: D0 31 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8675 (mm) REVERT: D1 62 MET cc_start: 0.8561 (mtm) cc_final: 0.8283 (mtm) REVERT: D2 62 MET cc_start: 0.8625 (mtm) cc_final: 0.8268 (mtm) REVERT: D3 62 MET cc_start: 0.8605 (mtm) cc_final: 0.8262 (mtm) REVERT: D3 95 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8408 (mmtm) outliers start: 240 outliers final: 108 residues processed: 2559 average time/residue: 1.0798 time to fit residues: 4910.7325 Evaluate side-chains 2415 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 2247 time to evaluate : 10.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 76 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 95 LYS Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 34 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 34 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 68 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain 9 residue 76 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain c residue 31 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain e residue 95 LYS Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain k residue 5 THR Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 76 LEU Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 5 THR Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AJ residue 71 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AL residue 5 THR Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AR residue 76 LEU Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 68 PHE Chi-restraints excluded: chain A0 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 68 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BM residue 76 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B9 residue 5 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 76 LEU Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CF residue 5 THR Chi-restraints excluded: chain CF residue 68 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CS residue 73 TYR Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 76 LEU Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 76 LEU Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DY residue 91 ILE Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D1 residue 73 TYR Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D3 residue 5 THR Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 0.9990 chunk 196 optimal weight: 9.9990 chunk 992 optimal weight: 10.0000 chunk 1271 optimal weight: 6.9990 chunk 985 optimal weight: 3.9990 chunk 1466 optimal weight: 4.9990 chunk 972 optimal weight: 3.9990 chunk 1734 optimal weight: 0.8980 chunk 1085 optimal weight: 9.9990 chunk 1057 optimal weight: 7.9990 chunk 800 optimal weight: 8.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1 60 ASN DF 56 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8647 moved from start: 0.2775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 140200 Z= 0.264 Angle : 0.680 13.044 191800 Z= 0.347 Chirality : 0.043 0.181 25200 Planarity : 0.006 0.040 23000 Dihedral : 4.128 17.388 19000 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.65 % Favored : 93.35 % Rotamer: Outliers : 2.33 % Allowed : 24.45 % Favored : 73.23 % 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: 3.06 (0.06), residues: 18400 helix: 2.99 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.83 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS F 56 PHE 0.021 0.002 PHEBJ 34 TYR 0.007 0.001 TYRCC 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 2672 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 2323 time to evaluate : 14.214 Fit side-chains REVERT: B 95 LYS cc_start: 0.9023 (mmtt) cc_final: 0.8141 (tmtt) REVERT: C 31 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8678 (mm) REVERT: C 69 PHE cc_start: 0.8978 (OUTLIER) cc_final: 0.8383 (t80) REVERT: C 95 LYS cc_start: 0.8830 (mmtt) cc_final: 0.7941 (tmtt) REVERT: D 69 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8582 (t80) REVERT: D 95 LYS cc_start: 0.8942 (mmtt) cc_final: 0.8036 (tmtt) REVERT: E 68 PHE cc_start: 0.8721 (m-80) cc_final: 0.8450 (m-80) REVERT: E 95 LYS cc_start: 0.8916 (mmtt) cc_final: 0.7787 (tmtt) REVERT: F 95 LYS cc_start: 0.8833 (mmtt) cc_final: 0.7668 (tmtt) REVERT: G 31 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8584 (mm) REVERT: G 62 MET cc_start: 0.8633 (mtm) cc_final: 0.8356 (mtm) REVERT: G 95 LYS cc_start: 0.8958 (mmtt) cc_final: 0.7996 (tmtt) REVERT: H 95 LYS cc_start: 0.8836 (mmtt) cc_final: 0.7574 (tmtt) REVERT: I 62 MET cc_start: 0.9021 (mmm) cc_final: 0.8626 (mtm) REVERT: I 69 PHE cc_start: 0.8960 (OUTLIER) cc_final: 0.8202 (t80) REVERT: K 31 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8665 (mm) REVERT: N 31 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8590 (mm) REVERT: N 69 PHE cc_start: 0.9078 (OUTLIER) cc_final: 0.8510 (t80) REVERT: P 31 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8695 (mm) REVERT: P 95 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8491 (mmmt) REVERT: Q 62 MET cc_start: 0.8790 (mmm) cc_final: 0.8410 (mtm) REVERT: R 69 PHE cc_start: 0.8999 (OUTLIER) cc_final: 0.8303 (t80) REVERT: S 69 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.8423 (t80) REVERT: T 69 PHE cc_start: 0.9002 (OUTLIER) cc_final: 0.8453 (t80) REVERT: V 31 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8597 (mm) REVERT: V 62 MET cc_start: 0.8563 (mtm) cc_final: 0.8306 (mtm) REVERT: W 69 PHE cc_start: 0.9036 (OUTLIER) cc_final: 0.8611 (t80) REVERT: X 69 PHE cc_start: 0.9014 (OUTLIER) cc_final: 0.8297 (t80) REVERT: Y 69 PHE cc_start: 0.9038 (OUTLIER) cc_final: 0.8474 (t80) REVERT: Z 31 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8706 (mm) REVERT: Z 62 MET cc_start: 0.8598 (mtm) cc_final: 0.8387 (mtm) REVERT: Z 69 PHE cc_start: 0.8983 (OUTLIER) cc_final: 0.8427 (t80) REVERT: 0 31 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8630 (mm) REVERT: 1 69 PHE cc_start: 0.9046 (OUTLIER) cc_final: 0.8436 (t80) REVERT: 1 95 LYS cc_start: 0.9088 (OUTLIER) cc_final: 0.8494 (mmpt) REVERT: 2 62 MET cc_start: 0.8666 (mtm) cc_final: 0.8428 (mtm) REVERT: 2 69 PHE cc_start: 0.9043 (OUTLIER) cc_final: 0.8572 (t80) REVERT: 3 69 PHE cc_start: 0.9006 (OUTLIER) cc_final: 0.8404 (t80) REVERT: 5 62 MET cc_start: 0.8579 (mtm) cc_final: 0.8233 (mtm) REVERT: 6 62 MET cc_start: 0.8905 (mmm) cc_final: 0.8591 (mtm) REVERT: 7 62 MET cc_start: 0.8774 (mmm) cc_final: 0.8539 (mmm) REVERT: 7 69 PHE cc_start: 0.8944 (OUTLIER) cc_final: 0.8348 (t80) REVERT: 8 62 MET cc_start: 0.8873 (mmm) cc_final: 0.8563 (mtm) REVERT: a 31 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8659 (mm) REVERT: f 62 MET cc_start: 0.8813 (mmm) cc_final: 0.8520 (mtm) REVERT: f 68 PHE cc_start: 0.8769 (m-80) cc_final: 0.8383 (t80) REVERT: f 91 ILE cc_start: 0.9082 (mt) cc_final: 0.8774 (mt) REVERT: h 68 PHE cc_start: 0.8847 (m-80) cc_final: 0.8466 (t80) REVERT: h 69 PHE cc_start: 0.8935 (OUTLIER) cc_final: 0.8327 (t80) REVERT: j 31 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8655 (mm) REVERT: j 62 MET cc_start: 0.8639 (mtm) cc_final: 0.8085 (mtm) REVERT: j 69 PHE cc_start: 0.9028 (OUTLIER) cc_final: 0.8389 (t80) REVERT: k 69 PHE cc_start: 0.8944 (OUTLIER) cc_final: 0.8223 (t80) REVERT: l 31 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8683 (mm) REVERT: m 69 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8496 (t80) REVERT: n 68 PHE cc_start: 0.8706 (m-80) cc_final: 0.8404 (m-80) REVERT: n 69 PHE cc_start: 0.8994 (OUTLIER) cc_final: 0.8215 (t80) REVERT: o 69 PHE cc_start: 0.9002 (OUTLIER) cc_final: 0.8419 (t80) REVERT: u 31 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8765 (mm) REVERT: w 62 MET cc_start: 0.8612 (mtm) cc_final: 0.8301 (mtm) REVERT: w 69 PHE cc_start: 0.9082 (OUTLIER) cc_final: 0.8351 (t80) REVERT: y 31 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8585 (mm) REVERT: y 95 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8025 (mmtt) REVERT: AA 62 MET cc_start: 0.8800 (mmm) cc_final: 0.8535 (mtm) REVERT: AA 69 PHE cc_start: 0.9097 (OUTLIER) cc_final: 0.8333 (t80) REVERT: AC 31 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8586 (mm) REVERT: AC 62 MET cc_start: 0.8646 (mtm) cc_final: 0.8440 (mtm) REVERT: AC 69 PHE cc_start: 0.9021 (OUTLIER) cc_final: 0.8252 (t80) REVERT: AD 62 MET cc_start: 0.8636 (mtm) cc_final: 0.8158 (mtm) REVERT: AF 31 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8761 (mm) REVERT: AF 62 MET cc_start: 0.8850 (mmm) cc_final: 0.8482 (mtm) REVERT: AF 68 PHE cc_start: 0.8577 (m-80) cc_final: 0.8292 (t80) REVERT: AF 69 PHE cc_start: 0.8996 (OUTLIER) cc_final: 0.8189 (t80) REVERT: AH 62 MET cc_start: 0.8964 (mmm) cc_final: 0.8600 (mtm) REVERT: AH 69 PHE cc_start: 0.9020 (OUTLIER) cc_final: 0.8386 (t80) REVERT: AJ 62 MET cc_start: 0.8884 (mmm) cc_final: 0.8560 (mtm) REVERT: AL 62 MET cc_start: 0.8384 (mtm) cc_final: 0.8134 (mtm) REVERT: AM 69 PHE cc_start: 0.8993 (OUTLIER) cc_final: 0.8429 (t80) REVERT: AO 69 PHE cc_start: 0.8951 (OUTLIER) cc_final: 0.8483 (t80) REVERT: AR 94 GLU cc_start: 0.8785 (pm20) cc_final: 0.8420 (pm20) REVERT: AT 62 MET cc_start: 0.8817 (mmm) cc_final: 0.8352 (mtm) REVERT: AU 31 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8702 (mm) REVERT: AW 95 LYS cc_start: 0.8981 (mmtt) cc_final: 0.8560 (mmmt) REVERT: AX 69 PHE cc_start: 0.9021 (OUTLIER) cc_final: 0.8529 (t80) REVERT: AY 31 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8623 (mm) REVERT: AY 69 PHE cc_start: 0.9066 (OUTLIER) cc_final: 0.8368 (t80) REVERT: AZ 62 MET cc_start: 0.8816 (mmm) cc_final: 0.8599 (mtm) REVERT: A0 69 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8399 (t80) REVERT: A1 95 LYS cc_start: 0.8808 (mmtt) cc_final: 0.8602 (mmmt) REVERT: A3 62 MET cc_start: 0.8726 (mtm) cc_final: 0.8481 (mtm) REVERT: A3 94 GLU cc_start: 0.8694 (pm20) cc_final: 0.8448 (pm20) REVERT: A5 31 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8735 (mm) REVERT: A7 62 MET cc_start: 0.8863 (mmm) cc_final: 0.8525 (mtm) REVERT: A8 62 MET cc_start: 0.8602 (mtm) cc_final: 0.8330 (mtm) REVERT: A9 31 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8710 (mm) REVERT: A9 69 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.8294 (t80) REVERT: BA 69 PHE cc_start: 0.9041 (OUTLIER) cc_final: 0.8415 (t80) REVERT: BB 31 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8590 (mm) REVERT: BB 95 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8565 (mmmt) REVERT: BC 69 PHE cc_start: 0.8957 (OUTLIER) cc_final: 0.8301 (t80) REVERT: A 26 LEU cc_start: 0.8857 (mt) cc_final: 0.8657 (mp) REVERT: A 31 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8736 (mm) REVERT: BD 62 MET cc_start: 0.8762 (mmm) cc_final: 0.8470 (mtm) REVERT: BD 69 PHE cc_start: 0.8914 (OUTLIER) cc_final: 0.8389 (t80) REVERT: BE 31 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8668 (mm) REVERT: BE 62 MET cc_start: 0.8516 (mtm) cc_final: 0.8252 (mtm) REVERT: BF 69 PHE cc_start: 0.8933 (OUTLIER) cc_final: 0.8440 (t80) REVERT: BG 69 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8456 (t80) REVERT: BH 69 PHE cc_start: 0.9058 (OUTLIER) cc_final: 0.8602 (t80) REVERT: BJ 31 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8667 (mm) REVERT: BK 62 MET cc_start: 0.8792 (mmm) cc_final: 0.8390 (mtm) REVERT: BK 69 PHE cc_start: 0.9026 (OUTLIER) cc_final: 0.8393 (t80) REVERT: BN 69 PHE cc_start: 0.9067 (OUTLIER) cc_final: 0.8425 (t80) REVERT: BP 69 PHE cc_start: 0.8964 (OUTLIER) cc_final: 0.8349 (t80) REVERT: BQ 62 MET cc_start: 0.8568 (mtm) cc_final: 0.8248 (mtm) REVERT: BS 62 MET cc_start: 0.8832 (mmm) cc_final: 0.8560 (mtm) REVERT: BS 69 PHE cc_start: 0.8980 (OUTLIER) cc_final: 0.8387 (t80) REVERT: BS 95 LYS cc_start: 0.8898 (mmtt) cc_final: 0.8643 (mmtt) REVERT: BU 69 PHE cc_start: 0.9057 (OUTLIER) cc_final: 0.8740 (m-80) REVERT: BW 69 PHE cc_start: 0.9065 (OUTLIER) cc_final: 0.8393 (t80) REVERT: BX 69 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8238 (t80) REVERT: B4 94 GLU cc_start: 0.8671 (pm20) cc_final: 0.8397 (pm20) REVERT: B5 31 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8663 (mm) REVERT: B5 62 MET cc_start: 0.8803 (mmm) cc_final: 0.8543 (mtm) REVERT: B7 69 PHE cc_start: 0.8949 (OUTLIER) cc_final: 0.8462 (t80) REVERT: B8 69 PHE cc_start: 0.9060 (OUTLIER) cc_final: 0.8335 (t80) REVERT: CA 69 PHE cc_start: 0.9027 (OUTLIER) cc_final: 0.8433 (t80) REVERT: CB 62 MET cc_start: 0.8483 (mtm) cc_final: 0.8105 (mtm) REVERT: CC 62 MET cc_start: 0.8514 (mtt) cc_final: 0.8212 (mtm) REVERT: CD 68 PHE cc_start: 0.8729 (m-80) cc_final: 0.8432 (t80) REVERT: CF 69 PHE cc_start: 0.9004 (OUTLIER) cc_final: 0.8346 (t80) REVERT: CG 62 MET cc_start: 0.8733 (mtm) cc_final: 0.8409 (mtm) REVERT: CH 31 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8745 (mm) REVERT: CI 69 PHE cc_start: 0.8957 (OUTLIER) cc_final: 0.8435 (t80) REVERT: CK 62 MET cc_start: 0.8692 (mtm) cc_final: 0.8404 (mtm) REVERT: CK 69 PHE cc_start: 0.9071 (OUTLIER) cc_final: 0.8836 (m-80) REVERT: CM 62 MET cc_start: 0.8872 (mmm) cc_final: 0.8610 (mtm) REVERT: CM 69 PHE cc_start: 0.9061 (OUTLIER) cc_final: 0.8342 (t80) REVERT: CN 62 MET cc_start: 0.8805 (mmm) cc_final: 0.8554 (mtm) REVERT: CP 62 MET cc_start: 0.8525 (mtm) cc_final: 0.8246 (mtm) REVERT: CP 69 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.8366 (t80) REVERT: CQ 62 MET cc_start: 0.8866 (mmm) cc_final: 0.8565 (mmm) REVERT: CR 62 MET cc_start: 0.8803 (mmm) cc_final: 0.8330 (mtm) REVERT: CS 31 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8638 (mm) REVERT: CS 62 MET cc_start: 0.8796 (mmm) cc_final: 0.8515 (mtm) REVERT: CU 62 MET cc_start: 0.8606 (mtm) cc_final: 0.8327 (mtm) REVERT: CV 69 PHE cc_start: 0.8957 (OUTLIER) cc_final: 0.8425 (t80) REVERT: CW 31 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8835 (mm) REVERT: CX 31 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8722 (mm) REVERT: CX 62 MET cc_start: 0.8842 (mmm) cc_final: 0.8579 (mtm) REVERT: CX 69 PHE cc_start: 0.8953 (OUTLIER) cc_final: 0.8533 (t80) REVERT: CY 69 PHE cc_start: 0.9108 (OUTLIER) cc_final: 0.8341 (t80) REVERT: CZ 31 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8617 (mm) REVERT: C0 62 MET cc_start: 0.8675 (mtm) cc_final: 0.8424 (mtm) REVERT: C1 31 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8761 (mm) REVERT: C1 68 PHE cc_start: 0.8654 (m-80) cc_final: 0.8392 (t80) REVERT: C6 69 PHE cc_start: 0.8981 (OUTLIER) cc_final: 0.8288 (t80) REVERT: C7 69 PHE cc_start: 0.9058 (OUTLIER) cc_final: 0.8420 (t80) REVERT: C7 91 ILE cc_start: 0.9185 (mt) cc_final: 0.8924 (mt) REVERT: C8 62 MET cc_start: 0.8794 (mmm) cc_final: 0.8557 (mtm) REVERT: C9 31 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8597 (mm) REVERT: C9 69 PHE cc_start: 0.9074 (OUTLIER) cc_final: 0.8401 (t80) REVERT: DA 62 MET cc_start: 0.8560 (mtm) cc_final: 0.8146 (mtm) REVERT: DB 31 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8642 (mm) REVERT: DC 68 PHE cc_start: 0.8609 (m-80) cc_final: 0.8352 (t80) REVERT: DC 69 PHE cc_start: 0.9024 (OUTLIER) cc_final: 0.8324 (t80) REVERT: DE 31 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8723 (mm) REVERT: DE 62 MET cc_start: 0.8881 (mmm) cc_final: 0.8580 (mtm) REVERT: DF 69 PHE cc_start: 0.8965 (OUTLIER) cc_final: 0.8491 (t80) REVERT: DG 31 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8700 (mm) REVERT: DI 69 PHE cc_start: 0.9013 (OUTLIER) cc_final: 0.8345 (t80) REVERT: DK 68 PHE cc_start: 0.8696 (m-80) cc_final: 0.8304 (t80) REVERT: DM 62 MET cc_start: 0.8858 (mmm) cc_final: 0.8577 (mtm) REVERT: DN 31 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8811 (mm) REVERT: DN 94 GLU cc_start: 0.8683 (pm20) cc_final: 0.8432 (pm20) REVERT: DO 69 PHE cc_start: 0.9057 (OUTLIER) cc_final: 0.8346 (t80) REVERT: DP 31 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8584 (mm) REVERT: DQ 62 MET cc_start: 0.8908 (mmm) cc_final: 0.8347 (mtm) REVERT: DR 31 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8599 (mm) REVERT: DT 62 MET cc_start: 0.8616 (mtm) cc_final: 0.8339 (mtm) REVERT: DU 62 MET cc_start: 0.8965 (mmm) cc_final: 0.8597 (mtm) REVERT: DU 69 PHE cc_start: 0.8921 (OUTLIER) cc_final: 0.8418 (t80) REVERT: DW 69 PHE cc_start: 0.9023 (OUTLIER) cc_final: 0.8253 (t80) REVERT: DX 31 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8615 (mm) REVERT: DZ 31 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8619 (mm) REVERT: D0 31 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8696 (mm) REVERT: D1 31 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8701 (mm) REVERT: D1 62 MET cc_start: 0.8601 (mtm) cc_final: 0.8302 (mtm) REVERT: D2 62 MET cc_start: 0.8690 (mtm) cc_final: 0.8309 (mtm) REVERT: D2 95 LYS cc_start: 0.9110 (mmtt) cc_final: 0.8737 (mmtm) REVERT: D3 62 MET cc_start: 0.8624 (mtm) cc_final: 0.8289 (mtm) outliers start: 349 outliers final: 152 residues processed: 2595 average time/residue: 1.0754 time to fit residues: 4956.9641 Evaluate side-chains 2508 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 2248 time to evaluate : 10.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 76 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain H residue 76 LEU Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain O residue 95 LYS Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 76 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 34 PHE Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 34 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 3 residue 76 LEU Chi-restraints excluded: chain 4 residue 5 THR Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain 9 residue 76 LEU Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 95 LYS Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain h residue 76 LEU Chi-restraints excluded: chain j residue 31 LEU Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain j residue 71 THR Chi-restraints excluded: chain k residue 5 THR Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 5 THR Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain n residue 76 LEU Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 5 THR Chi-restraints excluded: chain t residue 76 LEU Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain w residue 71 THR Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 31 LEU Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain AA residue 5 THR Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AD residue 71 THR Chi-restraints excluded: chain AF residue 31 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AH residue 76 LEU Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AJ residue 71 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AL residue 5 THR Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 76 LEU Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 76 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 71 THR Chi-restraints excluded: chain AR residue 76 LEU Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AW residue 71 THR Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A3 residue 71 THR Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 31 LEU Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 91 ILE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 31 LEU Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain A9 residue 71 THR Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain BD residue 31 LEU Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BF residue 34 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 31 LEU 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 31 LEU Chi-restraints excluded: chain BL residue 34 PHE Chi-restraints excluded: chain BL residue 71 THR Chi-restraints excluded: chain BM residue 76 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 71 THR Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B3 residue 76 LEU Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 76 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 76 LEU Chi-restraints excluded: chain B7 residue 34 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 5 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CA residue 76 LEU Chi-restraints excluded: chain CB residue 71 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CF residue 5 THR Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CG residue 89 ILE Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CM residue 5 THR Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CR residue 94 GLU Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CT residue 76 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CX residue 31 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 31 LEU Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 76 LEU Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 89 ILE Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 76 LEU Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DR residue 91 ILE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 76 LEU Chi-restraints excluded: chain DY residue 76 LEU Chi-restraints excluded: chain DY residue 91 ILE Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D1 residue 31 LEU Chi-restraints excluded: chain D1 residue 73 TYR Chi-restraints excluded: chain D1 residue 76 LEU Chi-restraints excluded: chain D2 residue 76 LEU Chi-restraints excluded: chain D3 residue 5 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 2.9990 chunk 692 optimal weight: 0.9990 chunk 1036 optimal weight: 5.9990 chunk 522 optimal weight: 0.3980 chunk 340 optimal weight: 7.9990 chunk 336 optimal weight: 5.9990 chunk 1102 optimal weight: 10.0000 chunk 1181 optimal weight: 0.9980 chunk 857 optimal weight: 0.9980 chunk 161 optimal weight: 7.9990 chunk 1363 optimal weight: 10.0000 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 56 HIS M 56 HIS Q 56 HIS V 56 HIS 9 56 HIS j 56 HIS AE 56 HIS AL 56 HIS A3 56 HIS BB 56 HIS BQ 56 HIS BU 56 HIS B5 56 HIS CB 56 HIS C8 60 ASN DD 56 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8595 moved from start: 0.3031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 140200 Z= 0.226 Angle : 0.681 13.235 191800 Z= 0.344 Chirality : 0.043 0.184 25200 Planarity : 0.006 0.041 23000 Dihedral : 4.127 21.039 19000 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 9.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.95 % Favored : 94.05 % Rotamer: Outliers : 2.35 % Allowed : 24.77 % Favored : 72.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.98 (0.06), residues: 18400 helix: 2.94 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.88 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISC8 56 PHE 0.024 0.001 PHE s 34 TYR 0.004 0.000 TYRCH 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 2840 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 2488 time to evaluate : 11.283 Fit side-chains REVERT: B 95 LYS cc_start: 0.8970 (mmtt) cc_final: 0.8062 (tmtt) REVERT: C 31 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8632 (mm) REVERT: C 69 PHE cc_start: 0.8851 (OUTLIER) cc_final: 0.8459 (t80) REVERT: C 95 LYS cc_start: 0.8731 (mmtt) cc_final: 0.7842 (tmtt) REVERT: D 69 PHE cc_start: 0.8870 (OUTLIER) cc_final: 0.8465 (t80) REVERT: D 95 LYS cc_start: 0.8873 (mmtt) cc_final: 0.7741 (tmtt) REVERT: E 95 LYS cc_start: 0.8792 (mmtt) cc_final: 0.7687 (tmtt) REVERT: F 62 MET cc_start: 0.8314 (mtm) cc_final: 0.8058 (mtm) REVERT: F 95 LYS cc_start: 0.8773 (mmtt) cc_final: 0.7627 (tmtt) REVERT: G 31 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8564 (mm) REVERT: G 62 MET cc_start: 0.8563 (mtm) cc_final: 0.8271 (mtm) REVERT: G 95 LYS cc_start: 0.8767 (mmtt) cc_final: 0.7876 (tmtt) REVERT: H 95 LYS cc_start: 0.8690 (mmtt) cc_final: 0.7488 (tmtt) REVERT: I 69 PHE cc_start: 0.8742 (OUTLIER) cc_final: 0.8232 (t80) REVERT: K 31 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8692 (mm) REVERT: N 69 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.8395 (t80) REVERT: P 31 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8683 (mm) REVERT: Q 62 MET cc_start: 0.8778 (mmm) cc_final: 0.8377 (mtm) REVERT: Q 69 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8250 (t80) REVERT: R 68 PHE cc_start: 0.8644 (OUTLIER) cc_final: 0.8401 (t80) REVERT: R 69 PHE cc_start: 0.8866 (OUTLIER) cc_final: 0.8352 (t80) REVERT: S 69 PHE cc_start: 0.8705 (OUTLIER) cc_final: 0.8364 (t80) REVERT: T 69 PHE cc_start: 0.8788 (OUTLIER) cc_final: 0.8469 (t80) REVERT: U 69 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8393 (t80) REVERT: U 95 LYS cc_start: 0.8679 (mmmt) cc_final: 0.8449 (mmmt) REVERT: W 69 PHE cc_start: 0.8857 (OUTLIER) cc_final: 0.8457 (t80) REVERT: X 26 LEU cc_start: 0.9035 (mt) cc_final: 0.8785 (mp) REVERT: X 69 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.8256 (t80) REVERT: Y 69 PHE cc_start: 0.8757 (OUTLIER) cc_final: 0.8385 (t80) REVERT: Z 69 PHE cc_start: 0.8812 (OUTLIER) cc_final: 0.8436 (t80) REVERT: 0 31 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8616 (mm) REVERT: 1 69 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.8499 (t80) REVERT: 1 95 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8410 (mmpt) REVERT: 2 62 MET cc_start: 0.8681 (mtm) cc_final: 0.8240 (mtm) REVERT: 2 69 PHE cc_start: 0.8836 (OUTLIER) cc_final: 0.8475 (t80) REVERT: 3 69 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8332 (t80) REVERT: 4 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8628 (mm) REVERT: 5 62 MET cc_start: 0.8557 (mtm) cc_final: 0.8190 (mtm) REVERT: 5 68 PHE cc_start: 0.8648 (m-80) cc_final: 0.8347 (m-80) REVERT: 6 69 PHE cc_start: 0.8756 (OUTLIER) cc_final: 0.8386 (t80) REVERT: 7 62 MET cc_start: 0.8728 (mmm) cc_final: 0.8472 (mmm) REVERT: 7 69 PHE cc_start: 0.8788 (OUTLIER) cc_final: 0.8181 (t80) REVERT: 8 62 MET cc_start: 0.8919 (mmm) cc_final: 0.8613 (mtm) REVERT: a 26 LEU cc_start: 0.9007 (mt) cc_final: 0.8785 (mp) REVERT: a 31 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8624 (mm) REVERT: a 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8496 (mmtm) REVERT: e 69 PHE cc_start: 0.8830 (OUTLIER) cc_final: 0.8219 (t80) REVERT: f 31 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8700 (mm) REVERT: f 62 MET cc_start: 0.8835 (mmm) cc_final: 0.8497 (mtm) REVERT: f 68 PHE cc_start: 0.8637 (m-80) cc_final: 0.8340 (t80) REVERT: f 69 PHE cc_start: 0.8713 (OUTLIER) cc_final: 0.8137 (t80) REVERT: f 91 ILE cc_start: 0.9045 (mt) cc_final: 0.8746 (mt) REVERT: h 68 PHE cc_start: 0.8743 (m-80) cc_final: 0.8426 (t80) REVERT: h 69 PHE cc_start: 0.8714 (OUTLIER) cc_final: 0.8233 (t80) REVERT: i 69 PHE cc_start: 0.8671 (OUTLIER) cc_final: 0.8339 (t80) REVERT: j 31 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8690 (mm) REVERT: j 62 MET cc_start: 0.8581 (mtm) cc_final: 0.8052 (mtm) REVERT: j 69 PHE cc_start: 0.8848 (OUTLIER) cc_final: 0.8326 (t80) REVERT: k 69 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8243 (t80) REVERT: l 31 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8601 (mm) REVERT: l 68 PHE cc_start: 0.8568 (m-80) cc_final: 0.8290 (t80) REVERT: l 69 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8316 (t80) REVERT: m 69 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8317 (t80) REVERT: n 68 PHE cc_start: 0.8614 (m-80) cc_final: 0.8329 (m-80) REVERT: n 69 PHE cc_start: 0.8754 (OUTLIER) cc_final: 0.8182 (t80) REVERT: o 69 PHE cc_start: 0.8796 (OUTLIER) cc_final: 0.8428 (t80) REVERT: q 69 PHE cc_start: 0.8807 (OUTLIER) cc_final: 0.8481 (t80) REVERT: r 69 PHE cc_start: 0.8824 (OUTLIER) cc_final: 0.8442 (t80) REVERT: s 69 PHE cc_start: 0.8881 (OUTLIER) cc_final: 0.8503 (t80) REVERT: v 69 PHE cc_start: 0.8821 (OUTLIER) cc_final: 0.8307 (t80) REVERT: w 31 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8462 (mm) REVERT: w 62 MET cc_start: 0.8537 (mtm) cc_final: 0.8259 (mtm) REVERT: w 69 PHE cc_start: 0.8872 (OUTLIER) cc_final: 0.8284 (t80) REVERT: y 31 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8541 (mm) REVERT: y 69 PHE cc_start: 0.8905 (OUTLIER) cc_final: 0.8288 (t80) REVERT: y 95 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.7946 (mmtt) REVERT: AA 31 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8681 (mm) REVERT: AA 62 MET cc_start: 0.8822 (mmm) cc_final: 0.8499 (mtm) REVERT: AA 69 PHE cc_start: 0.8907 (OUTLIER) cc_final: 0.8293 (t80) REVERT: AC 31 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8445 (mm) REVERT: AC 62 MET cc_start: 0.8543 (mtm) cc_final: 0.8312 (mtm) REVERT: AC 69 PHE cc_start: 0.8960 (OUTLIER) cc_final: 0.8203 (t80) REVERT: AD 62 MET cc_start: 0.8650 (mtm) cc_final: 0.8145 (mtm) REVERT: AD 68 PHE cc_start: 0.8591 (m-80) cc_final: 0.8359 (t80) REVERT: AE 69 PHE cc_start: 0.8875 (OUTLIER) cc_final: 0.8422 (t80) REVERT: AF 62 MET cc_start: 0.8852 (mmm) cc_final: 0.8507 (mtm) REVERT: AF 68 PHE cc_start: 0.8516 (m-80) cc_final: 0.8275 (t80) REVERT: AF 69 PHE cc_start: 0.8784 (OUTLIER) cc_final: 0.8143 (t80) REVERT: AG 69 PHE cc_start: 0.8850 (OUTLIER) cc_final: 0.8443 (t80) REVERT: AH 62 MET cc_start: 0.8916 (mmm) cc_final: 0.8535 (mtm) REVERT: AH 69 PHE cc_start: 0.8871 (OUTLIER) cc_final: 0.8438 (t80) REVERT: AI 69 PHE cc_start: 0.8828 (OUTLIER) cc_final: 0.8453 (t80) REVERT: AJ 62 MET cc_start: 0.8866 (mmm) cc_final: 0.8548 (mtm) REVERT: AK 69 PHE cc_start: 0.8797 (OUTLIER) cc_final: 0.8367 (t80) REVERT: AM 69 PHE cc_start: 0.8873 (OUTLIER) cc_final: 0.8396 (t80) REVERT: AN 31 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8635 (mm) REVERT: AO 69 PHE cc_start: 0.8748 (OUTLIER) cc_final: 0.8495 (t80) REVERT: AQ 62 MET cc_start: 0.8490 (mtm) cc_final: 0.8230 (mtm) REVERT: AR 94 GLU cc_start: 0.8606 (pm20) cc_final: 0.8310 (pm20) REVERT: AS 69 PHE cc_start: 0.8857 (OUTLIER) cc_final: 0.8433 (t80) REVERT: AT 62 MET cc_start: 0.8828 (mmm) cc_final: 0.8315 (mtm) REVERT: AW 95 LYS cc_start: 0.8891 (mmtt) cc_final: 0.8449 (mmmt) REVERT: AX 69 PHE cc_start: 0.8861 (OUTLIER) cc_final: 0.8433 (t80) REVERT: AY 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8593 (mm) REVERT: AY 69 PHE cc_start: 0.8826 (OUTLIER) cc_final: 0.8305 (t80) REVERT: AZ 62 MET cc_start: 0.8808 (mmm) cc_final: 0.8579 (mtm) REVERT: A0 69 PHE cc_start: 0.8769 (OUTLIER) cc_final: 0.8352 (t80) REVERT: A3 62 MET cc_start: 0.8640 (mtm) cc_final: 0.8328 (mtm) REVERT: A4 69 PHE cc_start: 0.8824 (OUTLIER) cc_final: 0.8373 (t80) REVERT: A4 94 GLU cc_start: 0.8688 (pm20) cc_final: 0.8438 (pm20) REVERT: A6 69 PHE cc_start: 0.8852 (OUTLIER) cc_final: 0.8402 (t80) REVERT: A7 62 MET cc_start: 0.8884 (mmm) cc_final: 0.8565 (mtm) REVERT: A8 62 MET cc_start: 0.8519 (mtm) cc_final: 0.8219 (mtm) REVERT: A9 31 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8680 (mm) REVERT: A9 69 PHE cc_start: 0.8780 (OUTLIER) cc_final: 0.8372 (t80) REVERT: BA 69 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.8346 (t80) REVERT: BB 31 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8475 (mm) REVERT: BB 95 LYS cc_start: 0.8884 (mmtt) cc_final: 0.8512 (mmmt) REVERT: BC 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8309 (t80) REVERT: A 26 LEU cc_start: 0.8823 (mt) cc_final: 0.8601 (mp) REVERT: A 62 MET cc_start: 0.8460 (mtm) cc_final: 0.8213 (mtm) REVERT: BD 62 MET cc_start: 0.8760 (mmm) cc_final: 0.8404 (mtm) REVERT: BD 69 PHE cc_start: 0.8678 (OUTLIER) cc_final: 0.8381 (t80) REVERT: BE 31 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8661 (mm) REVERT: BE 62 MET cc_start: 0.8595 (mtm) cc_final: 0.8334 (mtm) REVERT: BF 69 PHE cc_start: 0.8764 (OUTLIER) cc_final: 0.8393 (t80) REVERT: BG 69 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.8418 (t80) REVERT: BH 69 PHE cc_start: 0.8820 (OUTLIER) cc_final: 0.8467 (t80) REVERT: BK 62 MET cc_start: 0.8773 (mmm) cc_final: 0.8330 (mtm) REVERT: BK 69 PHE cc_start: 0.8868 (OUTLIER) cc_final: 0.8430 (t80) REVERT: BM 94 GLU cc_start: 0.8672 (pm20) cc_final: 0.8438 (pm20) REVERT: BN 31 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8620 (mm) REVERT: BN 69 PHE cc_start: 0.8929 (OUTLIER) cc_final: 0.8451 (t80) REVERT: BO 62 MET cc_start: 0.8558 (mtm) cc_final: 0.8324 (mtm) REVERT: BP 69 PHE cc_start: 0.8807 (OUTLIER) cc_final: 0.8353 (t80) REVERT: BQ 62 MET cc_start: 0.8536 (mtm) cc_final: 0.8215 (mtm) REVERT: BS 62 MET cc_start: 0.8799 (mmm) cc_final: 0.8561 (mtm) REVERT: BS 69 PHE cc_start: 0.8771 (OUTLIER) cc_final: 0.8315 (t80) REVERT: BU 69 PHE cc_start: 0.8900 (OUTLIER) cc_final: 0.8690 (m-80) REVERT: BV 69 PHE cc_start: 0.8799 (OUTLIER) cc_final: 0.8323 (t80) REVERT: BW 68 PHE cc_start: 0.8599 (m-80) cc_final: 0.8371 (t80) REVERT: BW 69 PHE cc_start: 0.8895 (OUTLIER) cc_final: 0.8332 (t80) REVERT: BX 68 PHE cc_start: 0.8556 (m-80) cc_final: 0.8335 (t80) REVERT: BX 69 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.8176 (t80) REVERT: BY 69 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8460 (t80) REVERT: BY 91 ILE cc_start: 0.9146 (mt) cc_final: 0.8883 (mt) REVERT: B0 94 GLU cc_start: 0.8748 (pm20) cc_final: 0.8517 (pm20) REVERT: B2 31 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8574 (mm) REVERT: B3 31 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8750 (mm) REVERT: B3 69 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8311 (t80) REVERT: B3 91 ILE cc_start: 0.9001 (mt) cc_final: 0.8760 (mt) REVERT: B5 31 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8616 (mm) REVERT: B5 62 MET cc_start: 0.8758 (mmm) cc_final: 0.8540 (mtm) REVERT: B6 31 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8636 (mm) REVERT: B6 69 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.8409 (t80) REVERT: B7 31 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8534 (mm) REVERT: B7 69 PHE cc_start: 0.8773 (OUTLIER) cc_final: 0.8367 (t80) REVERT: B7 95 LYS cc_start: 0.8633 (mmmt) cc_final: 0.8431 (mmmt) REVERT: B8 69 PHE cc_start: 0.8914 (OUTLIER) cc_final: 0.8347 (t80) REVERT: B9 69 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.8301 (t80) REVERT: CA 69 PHE cc_start: 0.8882 (OUTLIER) cc_final: 0.8531 (t80) REVERT: CB 62 MET cc_start: 0.8470 (mtm) cc_final: 0.8054 (mtm) REVERT: CC 62 MET cc_start: 0.8522 (mtt) cc_final: 0.8253 (mtm) REVERT: CC 69 PHE cc_start: 0.8846 (OUTLIER) cc_final: 0.8143 (t80) REVERT: CD 31 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8564 (mm) REVERT: CD 68 PHE cc_start: 0.8731 (m-80) cc_final: 0.8444 (t80) REVERT: CD 69 PHE cc_start: 0.8855 (OUTLIER) cc_final: 0.8363 (t80) REVERT: CE 69 PHE cc_start: 0.8806 (OUTLIER) cc_final: 0.8492 (t80) REVERT: CF 69 PHE cc_start: 0.8843 (OUTLIER) cc_final: 0.8309 (t80) REVERT: CG 62 MET cc_start: 0.8705 (mtm) cc_final: 0.8343 (mtm) REVERT: CG 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8259 (t80) REVERT: CH 31 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8745 (mm) REVERT: CI 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8409 (t80) REVERT: CK 62 MET cc_start: 0.8646 (mtm) cc_final: 0.8309 (mtm) REVERT: CM 62 MET cc_start: 0.8851 (mmm) cc_final: 0.8636 (mtm) REVERT: CM 68 PHE cc_start: 0.8557 (m-80) cc_final: 0.8324 (t80) REVERT: CM 69 PHE cc_start: 0.8821 (OUTLIER) cc_final: 0.8370 (t80) REVERT: CN 62 MET cc_start: 0.8778 (mmm) cc_final: 0.8499 (mtm) REVERT: CN 69 PHE cc_start: 0.8906 (OUTLIER) cc_final: 0.8403 (t80) REVERT: CO 68 PHE cc_start: 0.8561 (m-80) cc_final: 0.8351 (t80) REVERT: CP 62 MET cc_start: 0.8483 (mtm) cc_final: 0.8254 (mtm) REVERT: CP 69 PHE cc_start: 0.8644 (OUTLIER) cc_final: 0.8260 (t80) REVERT: CQ 31 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8609 (mm) REVERT: CR 62 MET cc_start: 0.8796 (mmm) cc_final: 0.8313 (mtm) REVERT: CS 62 MET cc_start: 0.8797 (mmm) cc_final: 0.8503 (mtm) REVERT: CS 69 PHE cc_start: 0.8847 (OUTLIER) cc_final: 0.8518 (t80) REVERT: CT 31 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8559 (mm) REVERT: CU 62 MET cc_start: 0.8542 (mtm) cc_final: 0.8263 (mtm) REVERT: CU 69 PHE cc_start: 0.8855 (OUTLIER) cc_final: 0.8303 (t80) REVERT: CV 31 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8540 (mm) REVERT: CV 69 PHE cc_start: 0.8844 (OUTLIER) cc_final: 0.8517 (t80) REVERT: CW 31 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8807 (mm) REVERT: CW 69 PHE cc_start: 0.8760 (OUTLIER) cc_final: 0.8349 (t80) REVERT: CW 91 ILE cc_start: 0.8970 (mt) cc_final: 0.8671 (mt) REVERT: CX 31 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8643 (mm) REVERT: CX 62 MET cc_start: 0.8796 (mmm) cc_final: 0.8542 (mtm) REVERT: CX 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8489 (t80) REVERT: CY 69 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.8372 (t80) REVERT: C0 62 MET cc_start: 0.8663 (mtm) cc_final: 0.8416 (mtm) REVERT: C1 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8401 (t80) REVERT: C3 31 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8636 (mm) REVERT: C3 68 PHE cc_start: 0.8729 (m-80) cc_final: 0.8457 (t80) REVERT: C3 69 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.8379 (t80) REVERT: C4 69 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.8472 (t80) REVERT: C4 95 LYS cc_start: 0.8735 (mmtt) cc_final: 0.8506 (mmmt) REVERT: C5 68 PHE cc_start: 0.8664 (m-80) cc_final: 0.8442 (t80) REVERT: C6 69 PHE cc_start: 0.8753 (OUTLIER) cc_final: 0.8013 (t80) REVERT: C7 69 PHE cc_start: 0.8887 (OUTLIER) cc_final: 0.8383 (t80) REVERT: C7 91 ILE cc_start: 0.9024 (mt) cc_final: 0.8761 (mt) REVERT: C8 69 PHE cc_start: 0.8924 (OUTLIER) cc_final: 0.8514 (t80) REVERT: C9 69 PHE cc_start: 0.8889 (OUTLIER) cc_final: 0.8483 (t80) REVERT: DA 62 MET cc_start: 0.8481 (mtm) cc_final: 0.8230 (mtm) REVERT: DC 62 MET cc_start: 0.8378 (mtm) cc_final: 0.8000 (mtm) REVERT: DC 69 PHE cc_start: 0.8870 (OUTLIER) cc_final: 0.8299 (t80) REVERT: DC 91 ILE cc_start: 0.9054 (mt) cc_final: 0.8846 (mt) REVERT: DE 31 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8681 (mm) REVERT: DE 62 MET cc_start: 0.8906 (mmm) cc_final: 0.8637 (mtm) REVERT: DE 69 PHE cc_start: 0.8799 (OUTLIER) cc_final: 0.8372 (t80) REVERT: DF 69 PHE cc_start: 0.8780 (OUTLIER) cc_final: 0.8320 (t80) REVERT: DG 31 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8613 (mm) REVERT: DH 69 PHE cc_start: 0.8880 (OUTLIER) cc_final: 0.8407 (t80) REVERT: DI 68 PHE cc_start: 0.8698 (m-80) cc_final: 0.8400 (t80) REVERT: DI 69 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8298 (t80) REVERT: DJ 68 PHE cc_start: 0.8615 (m-80) cc_final: 0.8336 (t80) REVERT: DK 68 PHE cc_start: 0.8590 (m-80) cc_final: 0.8289 (t80) REVERT: DM 62 MET cc_start: 0.8880 (mmm) cc_final: 0.8561 (mtm) REVERT: DN 31 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8775 (mm) REVERT: DN 69 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.8509 (t80) REVERT: DN 94 GLU cc_start: 0.8528 (pm20) cc_final: 0.8276 (pm20) REVERT: DO 68 PHE cc_start: 0.8531 (m-80) cc_final: 0.8328 (m-80) REVERT: DO 69 PHE cc_start: 0.8860 (OUTLIER) cc_final: 0.8220 (t80) REVERT: DP 31 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8583 (mm) REVERT: DP 69 PHE cc_start: 0.8867 (OUTLIER) cc_final: 0.8473 (t80) REVERT: DQ 62 MET cc_start: 0.8817 (mmm) cc_final: 0.8277 (mtm) REVERT: DT 62 MET cc_start: 0.8627 (mtm) cc_final: 0.8293 (mtm) REVERT: DT 69 PHE cc_start: 0.8774 (OUTLIER) cc_final: 0.8435 (t80) REVERT: DU 62 MET cc_start: 0.8971 (mmm) cc_final: 0.8595 (mtm) REVERT: DU 69 PHE cc_start: 0.8763 (OUTLIER) cc_final: 0.8401 (t80) REVERT: DW 69 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8200 (t80) REVERT: DX 31 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8619 (mm) REVERT: DY 31 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8685 (mm) REVERT: DZ 31 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8576 (mm) REVERT: DZ 69 PHE cc_start: 0.8841 (OUTLIER) cc_final: 0.8369 (t80) REVERT: D0 31 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8631 (mm) REVERT: D1 31 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8644 (mm) REVERT: D1 62 MET cc_start: 0.8571 (mtm) cc_final: 0.8287 (mtm) REVERT: D2 62 MET cc_start: 0.8681 (mtm) cc_final: 0.8296 (mtm) REVERT: D2 68 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8255 (t80) REVERT: D2 69 PHE cc_start: 0.8824 (OUTLIER) cc_final: 0.8307 (t80) outliers start: 352 outliers final: 109 residues processed: 2761 average time/residue: 1.1053 time to fit residues: 5451.9771 Evaluate side-chains 2594 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 2332 time to evaluate : 10.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 76 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 68 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 68 PHE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 34 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 34 PHE Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain 9 residue 76 LEU Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain a residue 73 TYR Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain h residue 71 THR Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 31 LEU Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain j residue 71 THR Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 34 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 94 GLU Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 31 LEU Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 5 THR Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 76 LEU Chi-restraints excluded: chain AJ residue 71 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AW residue 71 THR Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A6 residue 94 GLU Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 31 LEU Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain A9 residue 71 THR Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 31 LEU Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 69 PHE Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 34 PHE Chi-restraints excluded: chain BL residue 71 THR Chi-restraints excluded: chain BM residue 89 ILE Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 68 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 5 THR Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 54 LEU Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 89 ILE Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 71 THR Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 31 LEU Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B7 residue 34 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 5 THR Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 31 LEU Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CG residue 89 ILE Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CN residue 76 LEU Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CR residue 94 GLU Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CS residue 73 TYR Chi-restraints excluded: chain CT residue 5 THR Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 69 PHE Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 31 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CX residue 91 ILE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 31 LEU Chi-restraints excluded: chain DA residue 34 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DJ residue 89 ILE Chi-restraints excluded: chain DK residue 73 TYR Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 31 LEU Chi-restraints excluded: chain DN residue 54 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DO residue 76 LEU Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DX residue 76 LEU Chi-restraints excluded: chain DY residue 31 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain DZ residue 69 PHE Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 5 THR Chi-restraints excluded: chain D1 residue 31 LEU Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D1 residue 73 TYR Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D3 residue 5 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 4.9990 chunk 1662 optimal weight: 0.9980 chunk 1516 optimal weight: 1.9990 chunk 1616 optimal weight: 0.0060 chunk 1661 optimal weight: 1.9990 chunk 973 optimal weight: 10.0000 chunk 704 optimal weight: 0.9990 chunk 1269 optimal weight: 0.0050 chunk 496 optimal weight: 10.0000 chunk 1460 optimal weight: 0.9990 chunk 1529 optimal weight: 8.9990 overall best weight: 0.6014 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Y 56 HIS AO 56 HIS BW 60 ASN CA 56 HIS CN 56 HIS DQ 56 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8552 moved from start: 0.3329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 140200 Z= 0.223 Angle : 0.698 14.309 191800 Z= 0.348 Chirality : 0.043 0.241 25200 Planarity : 0.006 0.041 23000 Dihedral : 4.055 24.355 19000 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 10.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 2.11 % Allowed : 25.44 % Favored : 72.45 % 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: 2.93 (0.06), residues: 18400 helix: 2.93 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.03 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISDJ 56 PHE 0.021 0.001 PHE 6 34 TYR 0.010 0.000 TYRAB 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 2952 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 2636 time to evaluate : 11.089 Fit side-chains REVERT: B 95 LYS cc_start: 0.8862 (mmtt) cc_final: 0.7924 (tmtt) REVERT: C 69 PHE cc_start: 0.8657 (OUTLIER) cc_final: 0.8365 (t80) REVERT: C 95 LYS cc_start: 0.8602 (mmtt) cc_final: 0.7611 (tmtt) REVERT: D 69 PHE cc_start: 0.8732 (OUTLIER) cc_final: 0.8376 (t80) REVERT: D 95 LYS cc_start: 0.8616 (mmtt) cc_final: 0.7355 (tmtt) REVERT: E 68 PHE cc_start: 0.8650 (m-80) cc_final: 0.8402 (t80) REVERT: E 95 LYS cc_start: 0.8710 (mmtt) cc_final: 0.7653 (tmtt) REVERT: F 95 LYS cc_start: 0.8619 (mmtt) cc_final: 0.7361 (tmtt) REVERT: G 31 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8562 (mm) REVERT: G 62 MET cc_start: 0.8576 (mtm) cc_final: 0.8267 (mtm) REVERT: G 95 LYS cc_start: 0.8593 (mmtt) cc_final: 0.7770 (tmtt) REVERT: H 62 MET cc_start: 0.8949 (mmm) cc_final: 0.8663 (mmm) REVERT: H 95 LYS cc_start: 0.8595 (mmtt) cc_final: 0.7209 (tmtt) REVERT: I 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.8222 (t80) REVERT: K 31 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8695 (mm) REVERT: M 69 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8197 (t80) REVERT: N 31 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8578 (mm) REVERT: N 69 PHE cc_start: 0.8662 (OUTLIER) cc_final: 0.8371 (t80) REVERT: O 95 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8417 (mmtm) REVERT: Q 62 MET cc_start: 0.8756 (mmm) cc_final: 0.8362 (mtm) REVERT: Q 69 PHE cc_start: 0.8546 (OUTLIER) cc_final: 0.8262 (t80) REVERT: R 69 PHE cc_start: 0.8707 (OUTLIER) cc_final: 0.8366 (t80) REVERT: T 69 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.8281 (t80) REVERT: T 91 ILE cc_start: 0.9067 (mt) cc_final: 0.8751 (mt) REVERT: V 31 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8471 (mm) REVERT: W 69 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8208 (t80) REVERT: X 26 LEU cc_start: 0.9030 (mt) cc_final: 0.8756 (mp) REVERT: X 69 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8251 (t80) REVERT: Y 31 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8576 (mm) REVERT: Y 69 PHE cc_start: 0.8594 (OUTLIER) cc_final: 0.8369 (t80) REVERT: Z 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8247 (t80) REVERT: 0 31 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8578 (mm) REVERT: 1 69 PHE cc_start: 0.8712 (OUTLIER) cc_final: 0.8378 (t80) REVERT: 1 95 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8133 (mmpt) REVERT: 2 62 MET cc_start: 0.8663 (mtm) cc_final: 0.8201 (mtm) REVERT: 2 69 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.8381 (t80) REVERT: 3 69 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8263 (t80) REVERT: 4 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8653 (mm) REVERT: 5 62 MET cc_start: 0.8569 (mtm) cc_final: 0.8278 (mtm) REVERT: 5 68 PHE cc_start: 0.8566 (m-80) cc_final: 0.8237 (m-80) REVERT: 7 62 MET cc_start: 0.8728 (mmm) cc_final: 0.8513 (mmm) REVERT: 7 69 PHE cc_start: 0.8539 (OUTLIER) cc_final: 0.8152 (t80) REVERT: 8 62 MET cc_start: 0.8913 (mmm) cc_final: 0.8637 (mtm) REVERT: 9 69 PHE cc_start: 0.8576 (OUTLIER) cc_final: 0.8360 (t80) REVERT: a 31 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8615 (mm) REVERT: a 95 LYS cc_start: 0.8562 (mmmt) cc_final: 0.8208 (mmtm) REVERT: e 69 PHE cc_start: 0.8702 (OUTLIER) cc_final: 0.8202 (t80) REVERT: e 95 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8382 (mmtm) REVERT: f 31 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8681 (mm) REVERT: f 62 MET cc_start: 0.8796 (mmm) cc_final: 0.8477 (mtm) REVERT: f 68 PHE cc_start: 0.8550 (m-80) cc_final: 0.8317 (t80) REVERT: f 91 ILE cc_start: 0.8934 (mt) cc_final: 0.8616 (mt) REVERT: h 68 PHE cc_start: 0.8645 (m-80) cc_final: 0.8323 (t80) REVERT: h 69 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.8167 (t80) REVERT: j 62 MET cc_start: 0.8597 (mtm) cc_final: 0.8084 (mtm) REVERT: j 69 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.8306 (t80) REVERT: k 69 PHE cc_start: 0.8629 (OUTLIER) cc_final: 0.8225 (t80) REVERT: l 31 LEU cc_start: 0.8963 (OUTLIER) cc_final: 0.8601 (mm) REVERT: l 68 PHE cc_start: 0.8517 (m-80) cc_final: 0.8287 (t80) REVERT: l 69 PHE cc_start: 0.8463 (OUTLIER) cc_final: 0.8231 (t80) REVERT: m 31 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8563 (mm) REVERT: m 69 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.8229 (t80) REVERT: n 68 PHE cc_start: 0.8551 (m-80) cc_final: 0.8304 (m-80) REVERT: n 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8271 (t80) REVERT: o 69 PHE cc_start: 0.8580 (OUTLIER) cc_final: 0.8365 (t80) REVERT: q 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8315 (t80) REVERT: r 69 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8365 (t80) REVERT: s 31 LEU cc_start: 0.8797 (OUTLIER) cc_final: 0.8586 (mm) REVERT: s 69 PHE cc_start: 0.8695 (OUTLIER) cc_final: 0.8407 (t80) REVERT: v 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8222 (t80) REVERT: w 31 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8540 (mm) REVERT: w 62 MET cc_start: 0.8544 (mtm) cc_final: 0.8255 (mtm) REVERT: w 69 PHE cc_start: 0.8677 (OUTLIER) cc_final: 0.8248 (t80) REVERT: y 31 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8575 (mm) REVERT: y 95 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.7888 (mmtt) REVERT: z 68 PHE cc_start: 0.8535 (m-80) cc_final: 0.8282 (t80) REVERT: z 69 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8254 (t80) REVERT: AA 31 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8613 (mm) REVERT: AA 69 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.8313 (t80) REVERT: AC 62 MET cc_start: 0.8544 (mtm) cc_final: 0.8315 (mtm) REVERT: AC 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8263 (t80) REVERT: AD 62 MET cc_start: 0.8640 (mtm) cc_final: 0.8145 (mtm) REVERT: AD 68 PHE cc_start: 0.8603 (m-80) cc_final: 0.8399 (t80) REVERT: AE 69 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.8232 (t80) REVERT: AE 94 GLU cc_start: 0.8512 (pm20) cc_final: 0.8309 (pm20) REVERT: AF 31 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8644 (mm) REVERT: AF 62 MET cc_start: 0.8799 (mmm) cc_final: 0.8517 (mtm) REVERT: AF 69 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8181 (t80) REVERT: AH 69 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8379 (t80) REVERT: AI 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8303 (t80) REVERT: AJ 62 MET cc_start: 0.8889 (mmm) cc_final: 0.8539 (mtm) REVERT: AK 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8412 (t80) REVERT: AL 68 PHE cc_start: 0.8462 (m-80) cc_final: 0.8262 (t80) REVERT: AM 31 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8567 (mm) REVERT: AM 69 PHE cc_start: 0.8632 (OUTLIER) cc_final: 0.8294 (t80) REVERT: AN 31 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8740 (mm) REVERT: AO 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8665 (mm) REVERT: AO 95 LYS cc_start: 0.8889 (mmmt) cc_final: 0.8671 (mmmt) REVERT: AR 94 GLU cc_start: 0.8547 (pm20) cc_final: 0.8288 (pm20) REVERT: AS 69 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8331 (t80) REVERT: AT 62 MET cc_start: 0.8831 (mmm) cc_final: 0.8316 (mtm) REVERT: AU 31 LEU cc_start: 0.8693 (OUTLIER) cc_final: 0.8488 (mm) REVERT: AU 68 PHE cc_start: 0.8561 (m-80) cc_final: 0.8256 (t80) REVERT: AV 69 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8190 (t80) REVERT: AW 95 LYS cc_start: 0.8831 (mmtt) cc_final: 0.8391 (mmmt) REVERT: AX 69 PHE cc_start: 0.8658 (OUTLIER) cc_final: 0.8314 (t80) REVERT: AX 94 GLU cc_start: 0.8518 (pm20) cc_final: 0.8268 (pm20) REVERT: AY 31 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8560 (mm) REVERT: AY 69 PHE cc_start: 0.8628 (OUTLIER) cc_final: 0.8323 (t80) REVERT: AZ 62 MET cc_start: 0.8783 (mmm) cc_final: 0.8559 (mtm) REVERT: A0 69 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.8305 (t80) REVERT: A2 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8274 (t80) REVERT: A3 62 MET cc_start: 0.8660 (mtm) cc_final: 0.8290 (mtm) REVERT: A6 68 PHE cc_start: 0.8485 (m-80) cc_final: 0.8189 (m-80) REVERT: A6 69 PHE cc_start: 0.8643 (OUTLIER) cc_final: 0.8359 (t80) REVERT: A7 62 MET cc_start: 0.8832 (mmm) cc_final: 0.8493 (mtm) REVERT: A8 62 MET cc_start: 0.8572 (mtm) cc_final: 0.8337 (mtm) REVERT: A8 69 PHE cc_start: 0.8628 (OUTLIER) cc_final: 0.8391 (t80) REVERT: A9 3 PHE cc_start: 0.6316 (OUTLIER) cc_final: 0.5987 (t80) REVERT: BA 68 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8344 (t80) REVERT: BB 31 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8534 (mm) REVERT: BB 95 LYS cc_start: 0.8741 (mmtt) cc_final: 0.8429 (mmmt) REVERT: BC 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.8244 (t80) REVERT: A 62 MET cc_start: 0.8408 (mtm) cc_final: 0.8189 (mtm) REVERT: A 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8321 (t80) REVERT: BD 31 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8647 (mm) REVERT: BD 62 MET cc_start: 0.8698 (mmm) cc_final: 0.8457 (mtm) REVERT: BE 31 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8647 (mm) REVERT: BE 62 MET cc_start: 0.8597 (mtm) cc_final: 0.8366 (mtm) REVERT: BF 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8377 (t80) REVERT: BG 69 PHE cc_start: 0.8621 (OUTLIER) cc_final: 0.8214 (t80) REVERT: BH 31 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8795 (mm) REVERT: BH 69 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8377 (t80) REVERT: BI 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8293 (t80) REVERT: BJ 31 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8656 (mm) REVERT: BK 5 THR cc_start: 0.7558 (p) cc_final: 0.7258 (p) REVERT: BK 62 MET cc_start: 0.8753 (mmm) cc_final: 0.8465 (mtm) REVERT: BK 69 PHE cc_start: 0.8630 (OUTLIER) cc_final: 0.8335 (t80) REVERT: BM 69 PHE cc_start: 0.8671 (OUTLIER) cc_final: 0.8375 (t80) REVERT: BM 94 GLU cc_start: 0.8587 (pm20) cc_final: 0.8377 (pm20) REVERT: BN 31 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8596 (mm) REVERT: BN 69 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8430 (t80) REVERT: BO 62 MET cc_start: 0.8609 (mtm) cc_final: 0.8355 (mtm) REVERT: BP 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8279 (t80) REVERT: BQ 62 MET cc_start: 0.8491 (mtm) cc_final: 0.8143 (mtm) REVERT: BR 69 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.8302 (t80) REVERT: BS 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8282 (t80) REVERT: BV 69 PHE cc_start: 0.8630 (OUTLIER) cc_final: 0.8338 (t80) REVERT: BW 68 PHE cc_start: 0.8594 (m-80) cc_final: 0.8382 (t80) REVERT: BW 69 PHE cc_start: 0.8734 (OUTLIER) cc_final: 0.8328 (t80) REVERT: BX 68 PHE cc_start: 0.8483 (m-80) cc_final: 0.8194 (m-80) REVERT: BX 69 PHE cc_start: 0.8643 (OUTLIER) cc_final: 0.8180 (t80) REVERT: BX 91 ILE cc_start: 0.8909 (mt) cc_final: 0.8649 (mt) REVERT: BY 69 PHE cc_start: 0.8573 (OUTLIER) cc_final: 0.8353 (t80) REVERT: B0 31 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8706 (mm) REVERT: B0 62 MET cc_start: 0.8896 (mmm) cc_final: 0.8658 (mmp) REVERT: B2 31 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8512 (mm) REVERT: B3 31 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8750 (mm) REVERT: B3 91 ILE cc_start: 0.8862 (mt) cc_final: 0.8592 (mt) REVERT: B4 68 PHE cc_start: 0.8670 (m-80) cc_final: 0.8395 (t80) REVERT: B5 31 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8633 (mm) REVERT: B6 31 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8586 (mm) REVERT: B6 69 PHE cc_start: 0.8703 (OUTLIER) cc_final: 0.8433 (t80) REVERT: B7 31 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8522 (mm) REVERT: B7 69 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8266 (t80) REVERT: B8 69 PHE cc_start: 0.8720 (OUTLIER) cc_final: 0.8406 (t80) REVERT: B9 69 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.8157 (t80) REVERT: CB 62 MET cc_start: 0.8484 (mtm) cc_final: 0.8069 (mtm) REVERT: CC 62 MET cc_start: 0.8473 (mtt) cc_final: 0.8210 (mtm) REVERT: CC 69 PHE cc_start: 0.8551 (OUTLIER) cc_final: 0.8217 (t80) REVERT: CD 31 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8582 (mm) REVERT: CD 68 PHE cc_start: 0.8648 (m-80) cc_final: 0.8370 (t80) REVERT: CD 69 PHE cc_start: 0.8546 (OUTLIER) cc_final: 0.8324 (t80) REVERT: CF 69 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8240 (t80) REVERT: CG 62 MET cc_start: 0.8704 (mtm) cc_final: 0.8310 (mtm) REVERT: CG 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.8162 (t80) REVERT: CK 62 MET cc_start: 0.8606 (mtm) cc_final: 0.8236 (mtm) REVERT: CL 69 PHE cc_start: 0.8678 (OUTLIER) cc_final: 0.8394 (t80) REVERT: CM 68 PHE cc_start: 0.8502 (m-80) cc_final: 0.8285 (t80) REVERT: CM 69 PHE cc_start: 0.8598 (OUTLIER) cc_final: 0.8246 (t80) REVERT: CN 62 MET cc_start: 0.8751 (mmm) cc_final: 0.8507 (mtm) REVERT: CO 31 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8544 (mm) REVERT: CP 62 MET cc_start: 0.8511 (mtm) cc_final: 0.8182 (mtm) REVERT: CP 69 PHE cc_start: 0.8485 (OUTLIER) cc_final: 0.8239 (t80) REVERT: CQ 69 PHE cc_start: 0.8496 (OUTLIER) cc_final: 0.8187 (t80) REVERT: CR 62 MET cc_start: 0.8766 (mmm) cc_final: 0.8200 (mtm) REVERT: CS 31 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8532 (mm) REVERT: CS 62 MET cc_start: 0.8767 (mmm) cc_final: 0.8492 (mtm) REVERT: CT 31 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8537 (mm) REVERT: CT 95 LYS cc_start: 0.8677 (mmmt) cc_final: 0.8433 (mmmt) REVERT: CU 62 MET cc_start: 0.8533 (mtm) cc_final: 0.8243 (mtm) REVERT: CU 69 PHE cc_start: 0.8696 (OUTLIER) cc_final: 0.8303 (t80) REVERT: CW 91 ILE cc_start: 0.8772 (mt) cc_final: 0.8513 (mt) REVERT: CX 62 MET cc_start: 0.8806 (mmm) cc_final: 0.8478 (mtm) REVERT: CY 69 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.8376 (t80) REVERT: CZ 31 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8531 (mm) REVERT: CZ 69 PHE cc_start: 0.8661 (OUTLIER) cc_final: 0.8404 (t80) REVERT: C0 62 MET cc_start: 0.8637 (mtm) cc_final: 0.8386 (mtm) REVERT: C1 31 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8405 (mm) REVERT: C1 69 PHE cc_start: 0.8441 (OUTLIER) cc_final: 0.8237 (t80) REVERT: C2 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8290 (t80) REVERT: C3 5 THR cc_start: 0.7424 (p) cc_final: 0.7218 (p) REVERT: C3 31 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8603 (mm) REVERT: C3 68 PHE cc_start: 0.8683 (m-80) cc_final: 0.8420 (t80) REVERT: C3 69 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8331 (t80) REVERT: C4 69 PHE cc_start: 0.8593 (OUTLIER) cc_final: 0.8337 (t80) REVERT: C5 68 PHE cc_start: 0.8588 (m-80) cc_final: 0.8383 (t80) REVERT: C7 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8390 (t80) REVERT: C8 69 PHE cc_start: 0.8723 (OUTLIER) cc_final: 0.8441 (t80) REVERT: C9 31 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8538 (mm) REVERT: C9 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8208 (t80) REVERT: DA 62 MET cc_start: 0.8477 (mtm) cc_final: 0.8264 (mtm) REVERT: DB 69 PHE cc_start: 0.8669 (OUTLIER) cc_final: 0.8466 (t80) REVERT: DC 62 MET cc_start: 0.8398 (mtm) cc_final: 0.8063 (mtm) REVERT: DC 69 PHE cc_start: 0.8562 (OUTLIER) cc_final: 0.8185 (t80) REVERT: DD 69 PHE cc_start: 0.8653 (OUTLIER) cc_final: 0.8182 (t80) REVERT: DE 62 MET cc_start: 0.8887 (mmm) cc_final: 0.8596 (mtm) REVERT: DE 69 PHE cc_start: 0.8630 (OUTLIER) cc_final: 0.8385 (t80) REVERT: DF 69 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8340 (t80) REVERT: DG 62 MET cc_start: 0.8863 (mmp) cc_final: 0.8392 (mtm) REVERT: DG 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8281 (t80) REVERT: DI 68 PHE cc_start: 0.8662 (m-80) cc_final: 0.8395 (t80) REVERT: DI 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8266 (t80) REVERT: DJ 31 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8695 (mm) REVERT: DJ 69 PHE cc_start: 0.8543 (OUTLIER) cc_final: 0.8338 (t80) REVERT: DK 68 PHE cc_start: 0.8574 (m-80) cc_final: 0.8368 (t80) REVERT: DM 62 MET cc_start: 0.8865 (mmm) cc_final: 0.8560 (mtm) REVERT: DN 68 PHE cc_start: 0.8737 (t80) cc_final: 0.8479 (t80) REVERT: DN 69 PHE cc_start: 0.8492 (OUTLIER) cc_final: 0.8203 (t80) REVERT: DO 69 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.8171 (t80) REVERT: DP 31 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8577 (mm) REVERT: DP 69 PHE cc_start: 0.8588 (OUTLIER) cc_final: 0.8326 (t80) REVERT: DQ 62 MET cc_start: 0.8806 (mmm) cc_final: 0.8395 (mtm) REVERT: DQ 69 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8276 (t80) REVERT: DR 31 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8599 (mm) REVERT: DS 62 MET cc_start: 0.8919 (mmm) cc_final: 0.8600 (mmm) REVERT: DT 62 MET cc_start: 0.8641 (mtm) cc_final: 0.8325 (mtm) REVERT: DU 69 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.8234 (t80) REVERT: DW 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8222 (t80) REVERT: DX 31 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8658 (mm) REVERT: DY 31 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8663 (mm) REVERT: DZ 31 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8657 (mm) REVERT: D1 31 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8618 (mm) REVERT: D1 62 MET cc_start: 0.8592 (mtm) cc_final: 0.8321 (mtm) REVERT: D2 62 MET cc_start: 0.8684 (mtm) cc_final: 0.8291 (mtm) REVERT: D2 68 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.8290 (t80) REVERT: D2 69 PHE cc_start: 0.8574 (OUTLIER) cc_final: 0.8357 (t80) REVERT: D3 62 MET cc_start: 0.8631 (mtm) cc_final: 0.8173 (mtm) outliers start: 316 outliers final: 65 residues processed: 2891 average time/residue: 1.0571 time to fit residues: 5461.5541 Evaluate side-chains 2677 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 2457 time to evaluate : 10.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 95 LYS Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 91 ILE Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain X residue 76 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 34 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain e residue 95 LYS Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain j residue 71 THR Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 34 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 31 LEU Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 31 LEU Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 31 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 71 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AW residue 71 THR Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain AY residue 69 PHE Chi-restraints excluded: chain AZ residue 54 LEU Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 3 PHE Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BA residue 76 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 31 LEU Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 31 LEU Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BJ residue 73 TYR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BK residue 89 ILE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BM residue 89 ILE Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 31 LEU Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 89 ILE Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 71 THR Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B6 residue 5 THR Chi-restraints excluded: chain B6 residue 31 LEU Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B7 residue 34 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 71 THR Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 31 LEU Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CG residue 89 ILE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 31 LEU Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 94 GLU Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 73 TYR Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 89 ILE Chi-restraints excluded: chain CX residue 91 ILE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 26 LEU Chi-restraints excluded: chain DA residue 34 PHE Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 31 LEU Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DJ residue 89 ILE Chi-restraints excluded: chain DK residue 73 TYR Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DY residue 31 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D1 residue 31 LEU Chi-restraints excluded: chain D1 residue 73 TYR Chi-restraints excluded: chain D2 residue 68 PHE Chi-restraints excluded: chain D2 residue 69 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 0.2980 chunk 1061 optimal weight: 6.9990 chunk 1709 optimal weight: 2.9990 chunk 1043 optimal weight: 3.9990 chunk 811 optimal weight: 0.9990 chunk 1188 optimal weight: 0.0050 chunk 1793 optimal weight: 1.9990 chunk 1650 optimal weight: 5.9990 chunk 1427 optimal weight: 3.9990 chunk 148 optimal weight: 4.9990 chunk 1103 optimal weight: 6.9990 overall best weight: 1.2600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BR 56 HIS CA 60 ASN DD 60 ASN DJ 60 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8556 moved from start: 0.3423 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= 0.234 Angle : 0.713 13.944 191800 Z= 0.354 Chirality : 0.044 0.219 25200 Planarity : 0.005 0.041 23000 Dihedral : 4.021 23.898 19000 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 10.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 1.91 % Allowed : 26.25 % Favored : 71.84 % 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: 2.98 (0.06), residues: 18400 helix: 2.95 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.95 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS k 56 PHE 0.023 0.001 PHEAW 34 TYR 0.019 0.001 TYRA4 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 2801 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 2515 time to evaluate : 11.076 Fit side-chains REVERT: B 95 LYS cc_start: 0.8842 (mmtt) cc_final: 0.7921 (tmtt) REVERT: C 31 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8640 (mm) REVERT: C 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8344 (t80) REVERT: C 95 LYS cc_start: 0.8604 (mmtt) cc_final: 0.7625 (tmtt) REVERT: D 69 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8349 (t80) REVERT: D 95 LYS cc_start: 0.8538 (mmtt) cc_final: 0.7258 (tmtt) REVERT: E 68 PHE cc_start: 0.8665 (m-80) cc_final: 0.8425 (t80) REVERT: E 95 LYS cc_start: 0.8694 (mmtt) cc_final: 0.7736 (tmtt) REVERT: F 95 LYS cc_start: 0.8595 (mmtt) cc_final: 0.7373 (tmtt) REVERT: G 31 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8551 (mm) REVERT: G 62 MET cc_start: 0.8589 (mtm) cc_final: 0.8271 (mtm) REVERT: G 95 LYS cc_start: 0.8491 (mmtt) cc_final: 0.7690 (tmtt) REVERT: H 62 MET cc_start: 0.8965 (mmm) cc_final: 0.8685 (mmm) REVERT: H 95 LYS cc_start: 0.8590 (mmtt) cc_final: 0.7202 (tmtt) REVERT: I 69 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8207 (t80) REVERT: K 31 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8707 (mm) REVERT: M 69 PHE cc_start: 0.8608 (OUTLIER) cc_final: 0.8220 (t80) REVERT: M 91 ILE cc_start: 0.9048 (mt) cc_final: 0.8728 (mt) REVERT: N 31 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8527 (mm) REVERT: N 69 PHE cc_start: 0.8682 (OUTLIER) cc_final: 0.8398 (t80) REVERT: O 95 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8186 (mmtm) REVERT: Q 62 MET cc_start: 0.8751 (mmm) cc_final: 0.8347 (mtm) REVERT: Q 69 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.8296 (t80) REVERT: R 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8366 (t80) REVERT: T 91 ILE cc_start: 0.9001 (mt) cc_final: 0.8717 (mt) REVERT: U 69 PHE cc_start: 0.8508 (OUTLIER) cc_final: 0.8292 (t80) REVERT: V 31 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8507 (mm) REVERT: W 69 PHE cc_start: 0.8621 (OUTLIER) cc_final: 0.8298 (t80) REVERT: X 26 LEU cc_start: 0.9083 (mt) cc_final: 0.8813 (mp) REVERT: X 69 PHE cc_start: 0.8621 (OUTLIER) cc_final: 0.8252 (t80) REVERT: Y 31 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8619 (mm) REVERT: Y 69 PHE cc_start: 0.8631 (OUTLIER) cc_final: 0.8380 (t80) REVERT: Z 31 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8666 (mm) REVERT: Z 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8280 (t80) REVERT: 0 31 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8573 (mm) REVERT: 0 69 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8252 (t80) REVERT: 1 69 PHE cc_start: 0.8720 (OUTLIER) cc_final: 0.8384 (t80) REVERT: 2 62 MET cc_start: 0.8673 (mtm) cc_final: 0.8224 (mtm) REVERT: 2 69 PHE cc_start: 0.8658 (OUTLIER) cc_final: 0.8412 (t80) REVERT: 3 69 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8303 (t80) REVERT: 4 31 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8676 (mm) REVERT: 5 62 MET cc_start: 0.8612 (mtm) cc_final: 0.8315 (mtm) REVERT: 5 68 PHE cc_start: 0.8548 (m-80) cc_final: 0.8259 (m-80) REVERT: 7 62 MET cc_start: 0.8720 (mmm) cc_final: 0.8513 (mmm) REVERT: 7 69 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.8073 (t80) REVERT: 8 62 MET cc_start: 0.8895 (mmm) cc_final: 0.8642 (mtm) REVERT: 9 69 PHE cc_start: 0.8588 (OUTLIER) cc_final: 0.8366 (t80) REVERT: a 31 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8628 (mm) REVERT: a 95 LYS cc_start: 0.8362 (mmmt) cc_final: 0.8147 (mmtm) REVERT: b 95 LYS cc_start: 0.8711 (mmmt) cc_final: 0.8454 (mmmt) REVERT: d 69 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8411 (t80) REVERT: d 73 TYR cc_start: 0.8901 (m-10) cc_final: 0.8671 (m-80) REVERT: e 69 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8206 (t80) REVERT: e 95 LYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8345 (mmtm) REVERT: f 31 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8697 (mm) REVERT: f 62 MET cc_start: 0.8810 (mmm) cc_final: 0.8468 (mtm) REVERT: f 68 PHE cc_start: 0.8531 (m-80) cc_final: 0.8323 (t80) REVERT: f 91 ILE cc_start: 0.8935 (mt) cc_final: 0.8615 (mt) REVERT: g 69 PHE cc_start: 0.8649 (OUTLIER) cc_final: 0.8349 (t80) REVERT: h 68 PHE cc_start: 0.8550 (m-80) cc_final: 0.8292 (t80) REVERT: j 62 MET cc_start: 0.8533 (mtm) cc_final: 0.8031 (mtm) REVERT: j 69 PHE cc_start: 0.8593 (OUTLIER) cc_final: 0.8314 (t80) REVERT: k 69 PHE cc_start: 0.8674 (OUTLIER) cc_final: 0.8284 (t80) REVERT: l 31 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8603 (mm) REVERT: l 68 PHE cc_start: 0.8516 (m-80) cc_final: 0.8294 (t80) REVERT: l 69 PHE cc_start: 0.8492 (OUTLIER) cc_final: 0.8263 (t80) REVERT: m 31 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8560 (mm) REVERT: m 69 PHE cc_start: 0.8495 (OUTLIER) cc_final: 0.8196 (t80) REVERT: n 68 PHE cc_start: 0.8548 (m-80) cc_final: 0.8308 (m-80) REVERT: n 69 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8269 (t80) REVERT: o 69 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8358 (t80) REVERT: q 69 PHE cc_start: 0.8543 (OUTLIER) cc_final: 0.8336 (t80) REVERT: r 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8384 (t80) REVERT: s 31 LEU cc_start: 0.8812 (OUTLIER) cc_final: 0.8610 (mm) REVERT: v 69 PHE cc_start: 0.8682 (OUTLIER) cc_final: 0.8254 (t80) REVERT: w 31 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8563 (mm) REVERT: w 62 MET cc_start: 0.8561 (mtm) cc_final: 0.8266 (mtm) REVERT: w 69 PHE cc_start: 0.8705 (OUTLIER) cc_final: 0.8262 (t80) REVERT: y 31 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8563 (mm) REVERT: y 95 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.7870 (mmtt) REVERT: z 68 PHE cc_start: 0.8524 (m-80) cc_final: 0.8281 (t80) REVERT: z 69 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8270 (t80) REVERT: AA 31 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8635 (mm) REVERT: AA 68 PHE cc_start: 0.8576 (m-80) cc_final: 0.8255 (t80) REVERT: AA 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8304 (t80) REVERT: AC 62 MET cc_start: 0.8562 (mtm) cc_final: 0.8319 (mtm) REVERT: AC 69 PHE cc_start: 0.8730 (OUTLIER) cc_final: 0.8192 (t80) REVERT: AD 62 MET cc_start: 0.8655 (mtm) cc_final: 0.8191 (mtm) REVERT: AD 68 PHE cc_start: 0.8602 (m-80) cc_final: 0.8363 (t80) REVERT: AE 69 PHE cc_start: 0.8619 (OUTLIER) cc_final: 0.8244 (t80) REVERT: AF 31 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8664 (mm) REVERT: AF 62 MET cc_start: 0.8801 (mmm) cc_final: 0.8595 (mtm) REVERT: AF 68 PHE cc_start: 0.8643 (t80) cc_final: 0.8415 (t80) REVERT: AG 68 PHE cc_start: 0.8294 (m-80) cc_final: 0.7993 (m-80) REVERT: AG 69 PHE cc_start: 0.8563 (t80) cc_final: 0.8334 (t80) REVERT: AH 69 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8426 (t80) REVERT: AI 69 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.8299 (t80) REVERT: AK 69 PHE cc_start: 0.8669 (OUTLIER) cc_final: 0.8460 (t80) REVERT: AL 26 LEU cc_start: 0.8981 (mt) cc_final: 0.8774 (mp) REVERT: AM 31 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8560 (mm) REVERT: AM 69 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.8317 (t80) REVERT: AN 31 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8769 (mm) REVERT: AO 31 LEU cc_start: 0.8888 (OUTLIER) cc_final: 0.8665 (mm) REVERT: AO 95 LYS cc_start: 0.8907 (mmmt) cc_final: 0.8674 (mmmt) REVERT: AS 69 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8333 (t80) REVERT: AT 62 MET cc_start: 0.8797 (mmm) cc_final: 0.8298 (mtm) REVERT: AU 31 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8472 (mm) REVERT: AU 68 PHE cc_start: 0.8544 (m-80) cc_final: 0.8281 (t80) REVERT: AV 69 PHE cc_start: 0.8621 (OUTLIER) cc_final: 0.8198 (t80) REVERT: AW 31 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8629 (mm) REVERT: AW 95 LYS cc_start: 0.8812 (mmtt) cc_final: 0.8366 (mmmt) REVERT: AX 69 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8310 (t80) REVERT: AX 94 GLU cc_start: 0.8534 (pm20) cc_final: 0.8318 (pm20) REVERT: AY 31 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8598 (mm) REVERT: AZ 62 MET cc_start: 0.8783 (mmm) cc_final: 0.8561 (mtm) REVERT: A0 69 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.8287 (t80) REVERT: A2 69 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8282 (t80) REVERT: A3 62 MET cc_start: 0.8629 (mtm) cc_final: 0.8253 (mtm) REVERT: A6 68 PHE cc_start: 0.8498 (m-80) cc_final: 0.8183 (m-80) REVERT: A6 69 PHE cc_start: 0.8653 (OUTLIER) cc_final: 0.8371 (t80) REVERT: A7 62 MET cc_start: 0.8832 (mmm) cc_final: 0.8480 (mtm) REVERT: A7 95 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8121 (mmtm) REVERT: A8 62 MET cc_start: 0.8651 (mtm) cc_final: 0.8404 (mtm) REVERT: A8 69 PHE cc_start: 0.8661 (OUTLIER) cc_final: 0.8420 (t80) REVERT: A9 3 PHE cc_start: 0.6342 (OUTLIER) cc_final: 0.5980 (t80) REVERT: A9 31 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8620 (mm) REVERT: BA 68 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8333 (t80) REVERT: BB 31 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8525 (mm) REVERT: BB 95 LYS cc_start: 0.8706 (mmtt) cc_final: 0.8394 (mmmt) REVERT: A 62 MET cc_start: 0.8482 (mtm) cc_final: 0.8233 (mtm) REVERT: A 69 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.8344 (t80) REVERT: BD 31 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8655 (mm) REVERT: BE 31 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8681 (mm) REVERT: BE 62 MET cc_start: 0.8638 (mtm) cc_final: 0.8366 (mtm) REVERT: BF 31 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8697 (mm) REVERT: BF 69 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8352 (t80) REVERT: BG 69 PHE cc_start: 0.8633 (OUTLIER) cc_final: 0.8304 (t80) REVERT: BH 31 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8774 (mm) REVERT: BH 69 PHE cc_start: 0.8625 (OUTLIER) cc_final: 0.8388 (t80) REVERT: BI 69 PHE cc_start: 0.8600 (OUTLIER) cc_final: 0.8306 (t80) REVERT: BJ 31 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8624 (mm) REVERT: BK 5 THR cc_start: 0.7446 (p) cc_final: 0.7115 (p) REVERT: BK 69 PHE cc_start: 0.8651 (OUTLIER) cc_final: 0.8309 (t80) REVERT: BM 69 PHE cc_start: 0.8713 (OUTLIER) cc_final: 0.8398 (t80) REVERT: BM 94 GLU cc_start: 0.8544 (pm20) cc_final: 0.8307 (pm20) REVERT: BN 31 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8565 (mm) REVERT: BN 69 PHE cc_start: 0.8702 (OUTLIER) cc_final: 0.8426 (t80) REVERT: BO 62 MET cc_start: 0.8623 (mtm) cc_final: 0.8375 (mtm) REVERT: BP 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8269 (t80) REVERT: BQ 62 MET cc_start: 0.8523 (mtm) cc_final: 0.8156 (mtm) REVERT: BS 69 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8284 (t80) REVERT: BT 69 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8161 (t80) REVERT: BV 69 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8355 (t80) REVERT: BW 5 THR cc_start: 0.7537 (p) cc_final: 0.7250 (t) REVERT: BW 68 PHE cc_start: 0.8580 (m-80) cc_final: 0.8375 (t80) REVERT: BW 69 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8308 (t80) REVERT: BX 68 PHE cc_start: 0.8517 (m-80) cc_final: 0.8235 (m-80) REVERT: BX 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8160 (t80) REVERT: BX 91 ILE cc_start: 0.8782 (mt) cc_final: 0.8563 (mt) REVERT: BY 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8317 (t80) REVERT: B2 31 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8566 (mm) REVERT: B2 68 PHE cc_start: 0.8524 (m-80) cc_final: 0.8273 (t80) REVERT: B3 31 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8764 (mm) REVERT: B3 91 ILE cc_start: 0.8830 (mt) cc_final: 0.8543 (mt) REVERT: B4 68 PHE cc_start: 0.8622 (m-80) cc_final: 0.8335 (t80) REVERT: B5 31 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8619 (mm) REVERT: B5 62 MET cc_start: 0.8718 (mtm) cc_final: 0.8472 (mtm) REVERT: B6 31 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8570 (mm) REVERT: B6 69 PHE cc_start: 0.8718 (OUTLIER) cc_final: 0.8445 (t80) REVERT: B7 31 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8527 (mm) REVERT: B7 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8285 (t80) REVERT: B8 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8424 (t80) REVERT: B9 31 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8641 (mm) REVERT: B9 69 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.8152 (t80) REVERT: CA 69 PHE cc_start: 0.8667 (t80) cc_final: 0.8124 (t80) REVERT: CB 62 MET cc_start: 0.8525 (mtm) cc_final: 0.8138 (mtm) REVERT: CC 62 MET cc_start: 0.8490 (mtt) cc_final: 0.8224 (mtm) REVERT: CC 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8243 (t80) REVERT: CD 31 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8571 (mm) REVERT: CD 68 PHE cc_start: 0.8638 (m-80) cc_final: 0.8379 (t80) REVERT: CD 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8328 (t80) REVERT: CE 69 PHE cc_start: 0.8615 (OUTLIER) cc_final: 0.8412 (t80) REVERT: CF 69 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8236 (t80) REVERT: CG 62 MET cc_start: 0.8704 (mtm) cc_final: 0.8388 (mtm) REVERT: CG 69 PHE cc_start: 0.8474 (OUTLIER) cc_final: 0.8075 (t80) REVERT: CI 69 PHE cc_start: 0.8630 (OUTLIER) cc_final: 0.7764 (t80) REVERT: CJ 69 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8375 (t80) REVERT: CK 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.7643 (t80) REVERT: CL 69 PHE cc_start: 0.8677 (OUTLIER) cc_final: 0.8411 (t80) REVERT: CM 62 MET cc_start: 0.8764 (mtm) cc_final: 0.8463 (mtm) REVERT: CM 68 PHE cc_start: 0.8492 (m-80) cc_final: 0.8262 (t80) REVERT: CM 69 PHE cc_start: 0.8678 (OUTLIER) cc_final: 0.8222 (t80) REVERT: CN 62 MET cc_start: 0.8753 (mmm) cc_final: 0.8506 (mtm) REVERT: CN 69 PHE cc_start: 0.8704 (OUTLIER) cc_final: 0.8337 (t80) REVERT: CO 31 LEU cc_start: 0.8888 (OUTLIER) cc_final: 0.8607 (mm) REVERT: CP 62 MET cc_start: 0.8522 (mtm) cc_final: 0.8171 (mtm) REVERT: CP 69 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8272 (t80) REVERT: CQ 31 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8593 (mm) REVERT: CQ 69 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8232 (t80) REVERT: CR 62 MET cc_start: 0.8757 (mmm) cc_final: 0.8207 (mtm) REVERT: CR 69 PHE cc_start: 0.8550 (OUTLIER) cc_final: 0.8250 (t80) REVERT: CS 31 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8562 (mm) REVERT: CS 62 MET cc_start: 0.8752 (mmm) cc_final: 0.8481 (mtm) REVERT: CT 31 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8548 (mm) REVERT: CT 95 LYS cc_start: 0.8688 (mmmt) cc_final: 0.8470 (mmmt) REVERT: CU 62 MET cc_start: 0.8545 (mtm) cc_final: 0.8297 (mtm) REVERT: CU 69 PHE cc_start: 0.8709 (OUTLIER) cc_final: 0.8309 (t80) REVERT: CV 31 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8506 (mm) REVERT: CW 91 ILE cc_start: 0.8734 (mt) cc_final: 0.8469 (mt) REVERT: CX 62 MET cc_start: 0.8807 (mmm) cc_final: 0.8501 (mtm) REVERT: CY 69 PHE cc_start: 0.8745 (OUTLIER) cc_final: 0.8397 (t80) REVERT: CZ 31 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8540 (mm) REVERT: CZ 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8397 (t80) REVERT: C0 62 MET cc_start: 0.8631 (mtm) cc_final: 0.8402 (mtm) REVERT: C1 31 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8439 (mm) REVERT: C2 69 PHE cc_start: 0.8575 (OUTLIER) cc_final: 0.8311 (t80) REVERT: C3 31 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8592 (mm) REVERT: C3 68 PHE cc_start: 0.8686 (m-80) cc_final: 0.8418 (t80) REVERT: C3 69 PHE cc_start: 0.8630 (OUTLIER) cc_final: 0.8352 (t80) REVERT: C4 69 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.8354 (t80) REVERT: C6 91 ILE cc_start: 0.8978 (mt) cc_final: 0.8752 (mt) REVERT: C7 69 PHE cc_start: 0.8707 (OUTLIER) cc_final: 0.8395 (t80) REVERT: C8 69 PHE cc_start: 0.8789 (OUTLIER) cc_final: 0.8488 (t80) REVERT: C9 31 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8512 (mm) REVERT: C9 69 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8212 (t80) REVERT: DA 69 PHE cc_start: 0.8529 (OUTLIER) cc_final: 0.7644 (t80) REVERT: DB 31 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8618 (mm) REVERT: DC 62 MET cc_start: 0.8424 (mtm) cc_final: 0.8128 (mtm) REVERT: DC 69 PHE cc_start: 0.8612 (OUTLIER) cc_final: 0.8206 (t80) REVERT: DD 69 PHE cc_start: 0.8689 (OUTLIER) cc_final: 0.8253 (t80) REVERT: DE 62 MET cc_start: 0.8885 (mmm) cc_final: 0.8608 (mtm) REVERT: DE 69 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.8373 (t80) REVERT: DG 31 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8560 (mm) REVERT: DG 62 MET cc_start: 0.8865 (mmp) cc_final: 0.8432 (mtm) REVERT: DG 69 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8273 (t80) REVERT: DH 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8259 (t80) REVERT: DI 5 THR cc_start: 0.7327 (p) cc_final: 0.7085 (p) REVERT: DI 68 PHE cc_start: 0.8617 (m-80) cc_final: 0.8379 (t80) REVERT: DI 69 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8252 (t80) REVERT: DJ 31 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8714 (mm) REVERT: DK 5 THR cc_start: 0.7612 (p) cc_final: 0.7150 (t) REVERT: DM 62 MET cc_start: 0.8872 (mmm) cc_final: 0.8588 (mtm) REVERT: DN 62 MET cc_start: 0.8610 (mtm) cc_final: 0.7947 (mtm) REVERT: DN 69 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.8210 (t80) REVERT: DO 69 PHE cc_start: 0.8633 (OUTLIER) cc_final: 0.8205 (t80) REVERT: DP 31 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8534 (mm) REVERT: DP 69 PHE cc_start: 0.8596 (OUTLIER) cc_final: 0.8346 (t80) REVERT: DQ 62 MET cc_start: 0.8791 (mmm) cc_final: 0.8325 (mtm) REVERT: DQ 69 PHE cc_start: 0.8531 (OUTLIER) cc_final: 0.8293 (t80) REVERT: DR 31 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8609 (mm) REVERT: DS 62 MET cc_start: 0.8992 (mmm) cc_final: 0.8678 (mmm) REVERT: DT 62 MET cc_start: 0.8664 (mtm) cc_final: 0.8354 (mtm) REVERT: DU 69 PHE cc_start: 0.8439 (OUTLIER) cc_final: 0.8184 (t80) REVERT: DW 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8224 (t80) REVERT: DX 31 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8683 (mm) REVERT: DY 31 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8647 (mm) REVERT: DZ 31 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8662 (mm) REVERT: D0 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8318 (t80) REVERT: D1 31 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8632 (mm) REVERT: D1 62 MET cc_start: 0.8600 (mtm) cc_final: 0.8316 (mtm) REVERT: D1 95 LYS cc_start: 0.8791 (mmtt) cc_final: 0.8550 (mmtt) REVERT: D2 62 MET cc_start: 0.8627 (mtm) cc_final: 0.8200 (mtm) REVERT: D2 69 PHE cc_start: 0.8578 (OUTLIER) cc_final: 0.8350 (t80) REVERT: D3 62 MET cc_start: 0.8641 (mtm) cc_final: 0.8209 (mtm) REVERT: D3 69 PHE cc_start: 0.8390 (t80) cc_final: 0.8079 (t80) outliers start: 286 outliers final: 62 residues processed: 2743 average time/residue: 1.1064 time to fit residues: 5433.6053 Evaluate side-chains 2685 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 2457 time to evaluate : 11.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 31 LEU Chi-restraints excluded: chain C residue 69 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 95 LYS Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 34 PHE Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 7 residue 5 THR Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 7 residue 95 LYS Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 73 TYR Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 34 PHE Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain e residue 95 LYS Chi-restraints excluded: chain f residue 31 LEU Chi-restraints excluded: chain f residue 69 PHE Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain j residue 71 THR Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 69 PHE Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 34 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 31 LEU Chi-restraints excluded: chain v residue 34 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 31 LEU Chi-restraints excluded: chain y residue 68 PHE Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 31 LEU Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 71 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 54 LEU Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 69 PHE Chi-restraints excluded: chain AU residue 5 THR Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 5 THR Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AW residue 71 THR Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AY residue 31 LEU Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A6 residue 5 THR Chi-restraints excluded: chain A6 residue 69 PHE Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 3 PHE Chi-restraints excluded: chain A9 residue 31 LEU Chi-restraints excluded: chain BA residue 68 PHE Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 31 LEU Chi-restraints excluded: chain BE residue 31 LEU Chi-restraints excluded: chain BF residue 31 LEU Chi-restraints excluded: chain BF residue 34 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 31 LEU Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BJ residue 73 TYR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BK residue 89 ILE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 31 LEU Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BS residue 34 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 5 THR Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BY residue 71 THR Chi-restraints excluded: chain BZ residue 89 ILE Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B2 residue 31 LEU Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B3 residue 89 ILE Chi-restraints excluded: chain B4 residue 71 THR Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B6 residue 31 LEU Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B7 residue 34 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B9 residue 31 LEU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CC residue 69 PHE Chi-restraints excluded: chain CD residue 31 LEU Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CG residue 89 ILE Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CO residue 31 LEU Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 31 LEU Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CR residue 94 GLU Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 73 TYR Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CU residue 31 LEU Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 89 ILE Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 31 LEU Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 34 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 31 LEU Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 31 LEU Chi-restraints excluded: chain DJ residue 89 ILE Chi-restraints excluded: chain DL residue 76 LEU Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 31 LEU Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 31 LEU Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 31 LEU Chi-restraints excluded: chain DY residue 31 LEU Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D1 residue 31 LEU Chi-restraints excluded: chain D1 residue 73 TYR Chi-restraints excluded: chain D2 residue 69 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 5.9990 chunk 1134 optimal weight: 0.9990 chunk 1521 optimal weight: 0.7980 chunk 437 optimal weight: 6.9990 chunk 1316 optimal weight: 9.9990 chunk 210 optimal weight: 2.9990 chunk 396 optimal weight: 0.1980 chunk 1430 optimal weight: 5.9990 chunk 598 optimal weight: 4.9990 chunk 1468 optimal weight: 3.9990 chunk 181 optimal weight: 9.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AG 60 ASN A8 60 ASN CG 60 ASN C4 60 ASN DD 56 HIS DJ 56 HIS DN 60 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.058354 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2876 r_free = 0.2876 target = 0.048782 restraints weight = 588765.009| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.2924 r_free = 0.2924 target = 0.050483 restraints weight = 309908.781| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2956 r_free = 0.2956 target = 0.051660 restraints weight = 202547.287| |-----------------------------------------------------------------------------| r_work (final): 0.2955 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8585 moved from start: 0.3446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 140200 Z= 0.242 Angle : 0.721 13.458 191800 Z= 0.358 Chirality : 0.044 0.203 25200 Planarity : 0.005 0.042 23000 Dihedral : 4.011 24.013 19000 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 10.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.36 % Favored : 94.64 % Rotamer: Outliers : 2.05 % Allowed : 26.28 % Favored : 71.67 % 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: 2.99 (0.06), residues: 18400 helix: 2.96 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.96 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS k 56 PHE 0.022 0.002 PHE h 34 TYR 0.013 0.001 TYRDZ 73 =============================================================================== Job complete usr+sys time: 59588.50 seconds wall clock time: 1026 minutes 4.63 seconds (61564.63 seconds total)