Starting phenix.real_space_refine on Sun Mar 17 16:02:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roe_24593/03_2024/7roe_24593.pdb" } resolution = 3.7 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= 0.023 sd= 0.136 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: 51.65, per 1000 atoms: 0.38 Number of scatterers: 137200 At special positions: 0 Unit cell: (324.5, 324.5, 181.5, 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: 41.02 Conformation dependent library (CDL) restraints added in 18.6 seconds 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33600 Finding SS restraints... Secondary structure from input PDB file: 400 helices and 0 sheets defined 87.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.58 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: 4.060A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.059A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.059A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.059A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.059A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.061A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.061A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.069A 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: 4.060A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.071A 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: 4.060A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.059A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.070A 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: 4.060A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N PHED3 96 " --> pdb=" O ILED3 92 " (cutoff:3.500A) 12800 hydrogen bonds defined for protein. 38400 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 50.11 Time building geometry restraints manager: 45.14 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: 39897 1.34 - 1.46: 20034 1.46 - 1.57: 79469 1.57 - 1.69: 0 1.69 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" N PHEDF 69 " pdb=" CA PHEDF 69 " ideal model delta sigma weight residual 1.462 1.473 -0.011 9.50e-03 1.11e+04 1.46e+00 bond pdb=" N PHE L 69 " pdb=" CA PHE L 69 " ideal model delta sigma weight residual 1.462 1.473 -0.011 9.50e-03 1.11e+04 1.40e+00 bond pdb=" N PHEB0 69 " pdb=" CA PHEB0 69 " ideal model delta sigma weight residual 1.462 1.473 -0.011 9.50e-03 1.11e+04 1.40e+00 bond pdb=" N PHE O 69 " pdb=" CA PHE O 69 " ideal model delta sigma weight residual 1.462 1.473 -0.011 9.50e-03 1.11e+04 1.40e+00 bond pdb=" N PHEB3 69 " pdb=" CA PHEB3 69 " ideal model delta sigma weight residual 1.462 1.473 -0.011 9.50e-03 1.11e+04 1.40e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 98.97 - 105.43: 3403 105.43 - 111.88: 75482 111.88 - 118.34: 34731 118.34 - 124.79: 76984 124.79 - 131.24: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" N PHE t 69 " pdb=" CA PHE t 69 " pdb=" C PHE t 69 " ideal model delta sigma weight residual 113.25 116.04 -2.79 1.30e+00 5.92e-01 4.59e+00 angle pdb=" N PHEAV 69 " pdb=" CA PHEAV 69 " pdb=" C PHEAV 69 " ideal model delta sigma weight residual 113.25 116.04 -2.79 1.30e+00 5.92e-01 4.59e+00 angle pdb=" N PHEAU 69 " pdb=" CA PHEAU 69 " pdb=" C PHEAU 69 " ideal model delta sigma weight residual 113.25 116.03 -2.78 1.30e+00 5.92e-01 4.57e+00 angle pdb=" N PHEAQ 69 " pdb=" CA PHEAQ 69 " pdb=" C PHEAQ 69 " ideal model delta sigma weight residual 113.25 116.02 -2.77 1.30e+00 5.92e-01 4.55e+00 angle pdb=" N PHE u 69 " pdb=" CA PHE u 69 " pdb=" C PHE u 69 " ideal model delta sigma weight residual 113.25 116.02 -2.77 1.30e+00 5.92e-01 4.55e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.71: 63800 8.71 - 17.41: 8546 17.41 - 26.12: 4454 26.12 - 34.82: 3000 34.82 - 43.53: 400 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N LEUCQ 17 " pdb=" CA LEUCQ 17 " pdb=" CB LEUCQ 17 " pdb=" CG LEUCQ 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.25 36.25 3 1.50e+01 4.44e-03 6.26e+00 dihedral pdb=" N LEU 5 17 " pdb=" CA LEU 5 17 " pdb=" CB LEU 5 17 " pdb=" CG LEU 5 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.25 36.25 3 1.50e+01 4.44e-03 6.26e+00 dihedral pdb=" N LEUBM 17 " pdb=" CA LEUBM 17 " pdb=" CB LEUBM 17 " pdb=" CG LEUBM 17 " ideal model delta sinusoidal sigma weight residual -60.00 -96.25 36.25 3 1.50e+01 4.44e-03 6.26e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 11403 0.025 - 0.050: 7453 0.050 - 0.075: 3603 0.075 - 0.100: 2141 0.100 - 0.125: 600 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CA PHE t 69 " pdb=" N PHE t 69 " pdb=" C PHE t 69 " pdb=" CB PHE t 69 " both_signs ideal model delta sigma weight residual False 2.51 2.39 0.12 2.00e-01 2.50e+01 3.90e-01 chirality pdb=" CA PHEAQ 69 " pdb=" N PHEAQ 69 " pdb=" C PHEAQ 69 " pdb=" CB PHEAQ 69 " both_signs ideal model delta sigma weight residual False 2.51 2.39 0.12 2.00e-01 2.50e+01 3.89e-01 chirality pdb=" CA PHEAW 69 " pdb=" N PHEAW 69 " pdb=" C PHEAW 69 " pdb=" CB PHEAW 69 " both_signs ideal model delta sigma weight residual False 2.51 2.39 0.12 2.00e-01 2.50e+01 3.89e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SERA4 46 " 0.028 5.00e-02 4.00e+02 4.16e-02 2.77e+00 pdb=" N PROA4 47 " -0.072 5.00e-02 4.00e+02 pdb=" CA PROA4 47 " 0.021 5.00e-02 4.00e+02 pdb=" CD PROA4 47 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERCK 46 " -0.028 5.00e-02 4.00e+02 4.16e-02 2.77e+00 pdb=" N PROCK 47 " 0.072 5.00e-02 4.00e+02 pdb=" CA PROCK 47 " -0.021 5.00e-02 4.00e+02 pdb=" CD PROCK 47 " -0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER q 46 " -0.028 5.00e-02 4.00e+02 4.16e-02 2.77e+00 pdb=" N PRO q 47 " 0.072 5.00e-02 4.00e+02 pdb=" CA PRO q 47 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO q 47 " -0.023 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 36653 2.79 - 3.32: 153912 3.32 - 3.85: 231441 3.85 - 4.37: 240927 4.37 - 4.90: 423154 Nonbonded interactions: 1086087 Sorted by model distance: nonbonded pdb=" O VALDB 63 " pdb=" OG SERDB 67 " model vdw 2.266 2.440 nonbonded pdb=" O VALCK 63 " pdb=" OG SERCK 67 " model vdw 2.266 2.440 nonbonded pdb=" O VALC8 63 " pdb=" OG SERC8 67 " model vdw 2.266 2.440 nonbonded pdb=" O VAL f 63 " pdb=" OG SER f 67 " model vdw 2.266 2.440 nonbonded pdb=" O VALB9 63 " pdb=" OG SERB9 67 " model vdw 2.266 2.440 ... (remaining 1086082 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: 4.920 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 22.050 Check model and map are aligned: 1.490 Set scattering table: 0.880 Process input model: 270.760 Find NCS groups from input model: 8.080 Set up NCS constraints: 5.150 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 315.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 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 : 0.006 0.031 140200 Z= 0.371 Angle : 0.686 5.451 191800 Z= 0.353 Chirality : 0.043 0.125 25200 Planarity : 0.006 0.042 23000 Dihedral : 12.634 43.530 46600 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.72 % Favored : 93.28 % Rotamer: Outliers : 4.00 % Allowed : 9.27 % Favored : 86.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.70 (0.06), residues: 18400 helix: 2.19 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.58 (0.06), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISA8 56 PHE 0.014 0.003 PHE u 66 TYR 0.005 0.002 TYRDM 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 2824 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 2224 time to evaluate : 11.258 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 95 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8232 (tmtt) REVERT: C 95 LYS cc_start: 0.8938 (mmtt) cc_final: 0.8205 (tmtt) REVERT: D 95 LYS cc_start: 0.9086 (mmtt) cc_final: 0.8074 (tmtt) REVERT: E 95 LYS cc_start: 0.8881 (mmtt) cc_final: 0.8157 (tmtt) REVERT: F 95 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8135 (tmtt) REVERT: G 95 LYS cc_start: 0.9018 (mmtt) cc_final: 0.7820 (tmtt) REVERT: H 95 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8066 (tmtt) REVERT: Q 93 MET cc_start: 0.8944 (tpp) cc_final: 0.8686 (mmm) REVERT: T 93 MET cc_start: 0.8829 (tpp) cc_final: 0.8581 (mmm) REVERT: V 93 MET cc_start: 0.8958 (tpp) cc_final: 0.8736 (mmt) REVERT: X 9 ASP cc_start: 0.7405 (t70) cc_final: 0.7181 (t70) REVERT: Y 73 TYR cc_start: 0.8828 (m-10) cc_final: 0.8512 (m-10) REVERT: 8 93 MET cc_start: 0.8951 (tpp) cc_final: 0.8695 (mmm) REVERT: w 73 TYR cc_start: 0.8824 (m-10) cc_final: 0.8505 (m-10) REVERT: y 95 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8762 (mmtm) REVERT: AI 73 TYR cc_start: 0.8851 (m-10) cc_final: 0.8642 (m-80) REVERT: AN 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8729 (mmm) REVERT: AT 9 ASP cc_start: 0.7674 (t70) cc_final: 0.7444 (t70) REVERT: AU 93 MET cc_start: 0.9021 (tpp) cc_final: 0.8809 (mmt) REVERT: A0 9 ASP cc_start: 0.7448 (t70) cc_final: 0.7219 (t70) REVERT: A3 62 MET cc_start: 0.8516 (mmm) cc_final: 0.8137 (mtp) REVERT: A3 93 MET cc_start: 0.8985 (tpp) cc_final: 0.8762 (mmm) REVERT: A4 73 TYR cc_start: 0.8846 (m-10) cc_final: 0.8616 (m-10) REVERT: A5 93 MET cc_start: 0.8964 (tpp) cc_final: 0.8744 (mmm) REVERT: BA 34 PHE cc_start: 0.8109 (t80) cc_final: 0.7832 (t80) REVERT: BA 95 LYS cc_start: 0.9016 (mmtt) cc_final: 0.8743 (mmtm) REVERT: BB 73 TYR cc_start: 0.8850 (m-10) cc_final: 0.8634 (m-10) REVERT: BE 95 LYS cc_start: 0.9063 (mmtt) cc_final: 0.8756 (mmtm) REVERT: BI 34 PHE cc_start: 0.8081 (t80) cc_final: 0.7807 (t80) REVERT: BT 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8725 (mmt) REVERT: BT 95 LYS cc_start: 0.8916 (mmtt) cc_final: 0.8707 (mmtm) REVERT: B2 93 MET cc_start: 0.9007 (tpp) cc_final: 0.8790 (mmm) REVERT: B6 95 LYS cc_start: 0.8964 (mmtt) cc_final: 0.8751 (mmtm) REVERT: B8 73 TYR cc_start: 0.8767 (m-10) cc_final: 0.8549 (m-10) REVERT: CI 34 PHE cc_start: 0.8015 (t80) cc_final: 0.7720 (t80) REVERT: CR 34 PHE cc_start: 0.8093 (t80) cc_final: 0.7819 (t80) REVERT: CY 93 MET cc_start: 0.9011 (tpp) cc_final: 0.8739 (mmm) REVERT: C0 34 PHE cc_start: 0.7998 (t80) cc_final: 0.7696 (t80) REVERT: C6 73 TYR cc_start: 0.8797 (m-10) cc_final: 0.8507 (m-10) REVERT: C9 9 ASP cc_start: 0.7559 (t70) cc_final: 0.7342 (t70) REVERT: DM 93 MET cc_start: 0.8978 (tpp) cc_final: 0.8698 (mmm) REVERT: DR 34 PHE cc_start: 0.8329 (t80) cc_final: 0.8094 (t80) REVERT: D0 34 PHE cc_start: 0.8188 (t80) cc_final: 0.7957 (t80) REVERT: D2 62 MET cc_start: 0.8552 (mmm) cc_final: 0.7892 (mtp) outliers start: 600 outliers final: 323 residues processed: 2624 average time/residue: 1.0865 time to fit residues: 5114.2754 Evaluate side-chains 2128 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1805 time to evaluate : 11.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain C residue 64 SER Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain D residue 64 SER Chi-restraints excluded: chain E residue 64 SER Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 64 SER Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain G residue 64 SER Chi-restraints excluded: chain G residue 67 SER Chi-restraints excluded: chain H residue 64 SER Chi-restraints excluded: chain I residue 64 SER Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain J residue 64 SER Chi-restraints excluded: chain J residue 67 SER Chi-restraints excluded: chain K residue 64 SER Chi-restraints excluded: chain L residue 64 SER Chi-restraints excluded: chain M residue 64 SER Chi-restraints excluded: chain N residue 64 SER Chi-restraints excluded: chain N residue 67 SER Chi-restraints excluded: chain O residue 64 SER Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 67 SER Chi-restraints excluded: chain Q residue 64 SER Chi-restraints excluded: chain R residue 64 SER Chi-restraints excluded: chain S residue 64 SER Chi-restraints excluded: chain S residue 67 SER Chi-restraints excluded: chain T residue 64 SER Chi-restraints excluded: chain U residue 64 SER Chi-restraints excluded: chain V residue 64 SER Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain W residue 67 SER Chi-restraints excluded: chain X residue 64 SER Chi-restraints excluded: chain X residue 67 SER Chi-restraints excluded: chain Y residue 64 SER Chi-restraints excluded: chain Y residue 67 SER Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain 0 residue 64 SER Chi-restraints excluded: chain 0 residue 67 SER Chi-restraints excluded: chain 1 residue 64 SER Chi-restraints excluded: chain 1 residue 67 SER Chi-restraints excluded: chain 2 residue 64 SER Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 4 residue 64 SER Chi-restraints excluded: chain 5 residue 64 SER Chi-restraints excluded: chain 5 residue 67 SER Chi-restraints excluded: chain 6 residue 64 SER Chi-restraints excluded: chain 6 residue 67 SER Chi-restraints excluded: chain 7 residue 64 SER Chi-restraints excluded: chain 8 residue 64 SER Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 9 residue 64 SER Chi-restraints excluded: chain 9 residue 67 SER Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain a residue 67 SER Chi-restraints excluded: chain b residue 64 SER Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain c residue 67 SER Chi-restraints excluded: chain d residue 64 SER Chi-restraints excluded: chain d residue 67 SER Chi-restraints excluded: chain e residue 64 SER Chi-restraints excluded: chain e residue 67 SER Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain g residue 64 SER Chi-restraints excluded: chain g residue 67 SER Chi-restraints excluded: chain h residue 64 SER Chi-restraints excluded: chain h residue 67 SER Chi-restraints excluded: chain i residue 64 SER Chi-restraints excluded: chain i residue 67 SER Chi-restraints excluded: chain j residue 64 SER Chi-restraints excluded: chain j residue 67 SER Chi-restraints excluded: chain k residue 64 SER Chi-restraints excluded: chain l residue 67 SER Chi-restraints excluded: chain m residue 64 SER Chi-restraints excluded: chain n residue 64 SER Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 67 SER Chi-restraints excluded: chain p residue 64 SER Chi-restraints excluded: chain p residue 67 SER Chi-restraints excluded: chain q residue 64 SER Chi-restraints excluded: chain q residue 67 SER Chi-restraints excluded: chain r residue 64 SER Chi-restraints excluded: chain r residue 67 SER Chi-restraints excluded: chain s residue 64 SER Chi-restraints excluded: chain s residue 67 SER Chi-restraints excluded: chain t residue 64 SER Chi-restraints excluded: chain u residue 64 SER Chi-restraints excluded: chain u residue 67 SER Chi-restraints excluded: chain v residue 64 SER Chi-restraints excluded: chain v residue 67 SER Chi-restraints excluded: chain w residue 64 SER Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain x residue 64 SER Chi-restraints excluded: chain x residue 67 SER Chi-restraints excluded: chain y residue 64 SER Chi-restraints excluded: chain y residue 67 SER Chi-restraints excluded: chain z residue 64 SER Chi-restraints excluded: chain z residue 67 SER Chi-restraints excluded: chain AA residue 64 SER Chi-restraints excluded: chain AA residue 67 SER Chi-restraints excluded: chain AB residue 64 SER Chi-restraints excluded: chain AC residue 64 SER Chi-restraints excluded: chain AD residue 64 SER Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 67 SER Chi-restraints excluded: chain AF residue 64 SER Chi-restraints excluded: chain AF residue 67 SER Chi-restraints excluded: chain AG residue 64 SER Chi-restraints excluded: chain AG residue 67 SER Chi-restraints excluded: chain AH residue 64 SER Chi-restraints excluded: chain AH residue 67 SER Chi-restraints excluded: chain AI residue 64 SER Chi-restraints excluded: chain AJ residue 64 SER Chi-restraints excluded: chain AJ residue 67 SER Chi-restraints excluded: chain AK residue 64 SER Chi-restraints excluded: chain AK residue 67 SER Chi-restraints excluded: chain AL residue 64 SER Chi-restraints excluded: chain AL residue 67 SER Chi-restraints excluded: chain AN residue 64 SER Chi-restraints excluded: chain AN residue 67 SER Chi-restraints excluded: chain AO residue 64 SER Chi-restraints excluded: chain AO residue 67 SER Chi-restraints excluded: chain AP residue 64 SER Chi-restraints excluded: chain AP residue 67 SER Chi-restraints excluded: chain AQ residue 64 SER Chi-restraints excluded: chain AQ residue 67 SER Chi-restraints excluded: chain AR residue 64 SER Chi-restraints excluded: chain AS residue 64 SER Chi-restraints excluded: chain AS residue 67 SER Chi-restraints excluded: chain AT residue 64 SER Chi-restraints excluded: chain AT residue 67 SER Chi-restraints excluded: chain AU residue 64 SER Chi-restraints excluded: chain AV residue 64 SER Chi-restraints excluded: chain AV residue 67 SER Chi-restraints excluded: chain AW residue 64 SER Chi-restraints excluded: chain AX residue 64 SER Chi-restraints excluded: chain AX residue 67 SER Chi-restraints excluded: chain AY residue 64 SER Chi-restraints excluded: chain AY residue 67 SER Chi-restraints excluded: chain AZ residue 64 SER Chi-restraints excluded: chain AZ residue 67 SER Chi-restraints excluded: chain A0 residue 64 SER Chi-restraints excluded: chain A0 residue 67 SER Chi-restraints excluded: chain A1 residue 64 SER Chi-restraints excluded: chain A2 residue 64 SER Chi-restraints excluded: chain A3 residue 64 SER Chi-restraints excluded: chain A4 residue 67 SER Chi-restraints excluded: chain A5 residue 64 SER Chi-restraints excluded: chain A5 residue 67 SER Chi-restraints excluded: chain A6 residue 64 SER Chi-restraints excluded: chain A6 residue 67 SER Chi-restraints excluded: chain A7 residue 64 SER Chi-restraints excluded: chain A8 residue 64 SER Chi-restraints excluded: chain A8 residue 67 SER Chi-restraints excluded: chain A9 residue 64 SER Chi-restraints excluded: chain A9 residue 67 SER Chi-restraints excluded: chain BA residue 64 SER Chi-restraints excluded: chain BB residue 64 SER Chi-restraints excluded: chain BB residue 67 SER Chi-restraints excluded: chain BC residue 64 SER Chi-restraints excluded: chain A residue 64 SER Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain BD residue 64 SER Chi-restraints excluded: chain BE residue 64 SER Chi-restraints excluded: chain BE residue 67 SER Chi-restraints excluded: chain BF residue 64 SER Chi-restraints excluded: chain BF residue 67 SER Chi-restraints excluded: chain BG residue 64 SER Chi-restraints excluded: chain BG residue 67 SER Chi-restraints excluded: chain BH residue 64 SER Chi-restraints excluded: chain BH residue 67 SER Chi-restraints excluded: chain BI residue 64 SER Chi-restraints excluded: chain BJ residue 64 SER Chi-restraints excluded: chain BK residue 64 SER Chi-restraints excluded: chain BL residue 64 SER Chi-restraints excluded: chain BL residue 67 SER Chi-restraints excluded: chain BM residue 64 SER Chi-restraints excluded: chain BM residue 67 SER Chi-restraints excluded: chain BN residue 64 SER Chi-restraints excluded: chain BO residue 64 SER Chi-restraints excluded: chain BO residue 67 SER Chi-restraints excluded: chain BP residue 64 SER Chi-restraints excluded: chain BP residue 67 SER Chi-restraints excluded: chain BQ residue 64 SER Chi-restraints excluded: chain BR residue 64 SER Chi-restraints excluded: chain BR residue 67 SER Chi-restraints excluded: chain BS residue 64 SER Chi-restraints excluded: chain BS residue 67 SER Chi-restraints excluded: chain BT residue 64 SER Chi-restraints excluded: chain BT residue 67 SER Chi-restraints excluded: chain BU residue 64 SER Chi-restraints excluded: chain BU residue 67 SER Chi-restraints excluded: chain BV residue 64 SER Chi-restraints excluded: chain BV residue 67 SER Chi-restraints excluded: chain BW residue 64 SER Chi-restraints excluded: chain BX residue 64 SER Chi-restraints excluded: chain BY residue 64 SER Chi-restraints excluded: chain BZ residue 64 SER Chi-restraints excluded: chain BZ residue 67 SER Chi-restraints excluded: chain B0 residue 64 SER Chi-restraints excluded: chain B0 residue 67 SER Chi-restraints excluded: chain B1 residue 67 SER Chi-restraints excluded: chain B2 residue 64 SER Chi-restraints excluded: chain B3 residue 64 SER Chi-restraints excluded: chain B3 residue 67 SER Chi-restraints excluded: chain B4 residue 64 SER Chi-restraints excluded: chain B4 residue 67 SER Chi-restraints excluded: chain B5 residue 64 SER Chi-restraints excluded: chain B6 residue 64 SER Chi-restraints excluded: chain B7 residue 64 SER Chi-restraints excluded: chain B7 residue 67 SER Chi-restraints excluded: chain B8 residue 64 SER Chi-restraints excluded: chain B8 residue 67 SER Chi-restraints excluded: chain B9 residue 64 SER Chi-restraints excluded: chain B9 residue 67 SER Chi-restraints excluded: chain CA residue 67 SER Chi-restraints excluded: chain CB residue 64 SER Chi-restraints excluded: chain CC residue 64 SER Chi-restraints excluded: chain CD residue 64 SER Chi-restraints excluded: chain CD residue 67 SER Chi-restraints excluded: chain CE residue 64 SER Chi-restraints excluded: chain CE residue 67 SER Chi-restraints excluded: chain CF residue 64 SER Chi-restraints excluded: chain CG residue 64 SER Chi-restraints excluded: chain CH residue 64 SER Chi-restraints excluded: chain CI residue 64 SER Chi-restraints excluded: chain CJ residue 64 SER Chi-restraints excluded: chain CJ residue 67 SER Chi-restraints excluded: chain CK residue 64 SER Chi-restraints excluded: chain CK residue 67 SER Chi-restraints excluded: chain CL residue 64 SER Chi-restraints excluded: chain CM residue 64 SER Chi-restraints excluded: chain CM residue 67 SER Chi-restraints excluded: chain CN residue 64 SER Chi-restraints excluded: chain CN residue 67 SER Chi-restraints excluded: chain CO residue 64 SER Chi-restraints excluded: chain CO residue 67 SER Chi-restraints excluded: chain CP residue 64 SER Chi-restraints excluded: chain CP residue 67 SER Chi-restraints excluded: chain CQ residue 64 SER Chi-restraints excluded: chain CQ residue 67 SER Chi-restraints excluded: chain CR residue 64 SER Chi-restraints excluded: chain CR residue 67 SER Chi-restraints excluded: chain CS residue 67 SER Chi-restraints excluded: chain CT residue 64 SER Chi-restraints excluded: chain CU residue 64 SER Chi-restraints excluded: chain CV residue 64 SER Chi-restraints excluded: chain CW residue 64 SER Chi-restraints excluded: chain CX residue 64 SER Chi-restraints excluded: chain CX residue 67 SER Chi-restraints excluded: chain CY residue 64 SER Chi-restraints excluded: chain CZ residue 64 SER Chi-restraints excluded: chain C0 residue 64 SER Chi-restraints excluded: chain C1 residue 64 SER Chi-restraints excluded: chain C1 residue 67 SER Chi-restraints excluded: chain C2 residue 64 SER Chi-restraints excluded: chain C2 residue 67 SER Chi-restraints excluded: chain C3 residue 64 SER Chi-restraints excluded: chain C4 residue 64 SER Chi-restraints excluded: chain C4 residue 67 SER Chi-restraints excluded: chain C5 residue 64 SER Chi-restraints excluded: chain C5 residue 67 SER Chi-restraints excluded: chain C6 residue 64 SER Chi-restraints excluded: chain C6 residue 67 SER Chi-restraints excluded: chain C7 residue 64 SER Chi-restraints excluded: chain C8 residue 64 SER Chi-restraints excluded: chain C8 residue 67 SER Chi-restraints excluded: chain C9 residue 64 SER Chi-restraints excluded: chain C9 residue 67 SER Chi-restraints excluded: chain DA residue 64 SER Chi-restraints excluded: chain DA residue 67 SER Chi-restraints excluded: chain DB residue 64 SER Chi-restraints excluded: chain DC residue 64 SER Chi-restraints excluded: chain DD residue 67 SER Chi-restraints excluded: chain DE residue 64 SER Chi-restraints excluded: chain DF residue 64 SER Chi-restraints excluded: chain DF residue 67 SER Chi-restraints excluded: chain DG residue 64 SER Chi-restraints excluded: chain DG residue 67 SER Chi-restraints excluded: chain DH residue 64 SER Chi-restraints excluded: chain DH residue 67 SER Chi-restraints excluded: chain DI residue 64 SER Chi-restraints excluded: chain DI residue 67 SER Chi-restraints excluded: chain DJ residue 64 SER Chi-restraints excluded: chain DJ residue 67 SER Chi-restraints excluded: chain DK residue 64 SER Chi-restraints excluded: chain DK residue 67 SER Chi-restraints excluded: chain DL residue 64 SER Chi-restraints excluded: chain DL residue 67 SER Chi-restraints excluded: chain DM residue 64 SER Chi-restraints excluded: chain DM residue 67 SER Chi-restraints excluded: chain DN residue 64 SER Chi-restraints excluded: chain DO residue 64 SER Chi-restraints excluded: chain DO residue 67 SER Chi-restraints excluded: chain DP residue 64 SER Chi-restraints excluded: chain DP residue 67 SER Chi-restraints excluded: chain DQ residue 64 SER Chi-restraints excluded: chain DQ residue 67 SER Chi-restraints excluded: chain DR residue 64 SER Chi-restraints excluded: chain DR residue 67 SER Chi-restraints excluded: chain DS residue 64 SER Chi-restraints excluded: chain DS residue 67 SER Chi-restraints excluded: chain DT residue 67 SER Chi-restraints excluded: chain DU residue 64 SER Chi-restraints excluded: chain DV residue 64 SER Chi-restraints excluded: chain DV residue 67 SER Chi-restraints excluded: chain DW residue 64 SER Chi-restraints excluded: chain DW residue 67 SER Chi-restraints excluded: chain DX residue 64 SER Chi-restraints excluded: chain DX residue 67 SER Chi-restraints excluded: chain DY residue 64 SER Chi-restraints excluded: chain DY residue 67 SER Chi-restraints excluded: chain DZ residue 64 SER Chi-restraints excluded: chain DZ residue 67 SER Chi-restraints excluded: chain D0 residue 64 SER Chi-restraints excluded: chain D0 residue 67 SER Chi-restraints excluded: chain D1 residue 64 SER Chi-restraints excluded: chain D2 residue 64 SER Chi-restraints excluded: chain D2 residue 67 SER Chi-restraints excluded: chain D3 residue 64 SER Chi-restraints excluded: chain D3 residue 67 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 1.9990 chunk 1364 optimal weight: 8.9990 chunk 757 optimal weight: 3.9990 chunk 466 optimal weight: 0.9990 chunk 920 optimal weight: 5.9990 chunk 728 optimal weight: 7.9990 chunk 1410 optimal weight: 6.9990 chunk 545 optimal weight: 8.9990 chunk 857 optimal weight: 6.9990 chunk 1050 optimal weight: 5.9990 chunk 1634 optimal weight: 6.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 44 ASN M 44 ASN R 44 ASN S 44 ASN U 44 ASN 1 44 ASN 8 44 ASN a 44 ASN j 44 ASN s 44 ASN AB 44 ASN AK 44 ASN AT 44 ASN A0 44 ASN A2 44 ASN BB 44 ASN A 44 ASN BJ 44 ASN BQ 44 ASN BS 44 ASN B1 44 ASN B7 44 ASN B9 44 ASN CA 44 ASN CG 44 ASN CJ 44 ASN CQ 44 ASN CR 44 ASN CS 44 ASN C0 44 ASN C1 44 ASN C5 44 ASN DA 44 ASN DH 44 ASN DJ 44 ASN DO 44 ASN DP 44 ASN DQ 44 ASN DS 44 ASN D1 44 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8696 moved from start: 0.1577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 140200 Z= 0.308 Angle : 0.715 11.233 191800 Z= 0.366 Chirality : 0.043 0.140 25200 Planarity : 0.006 0.044 23000 Dihedral : 4.076 14.015 19323 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.32 % Allowed : 5.67 % Favored : 94.01 % Rotamer: Outliers : 1.85 % Allowed : 20.26 % Favored : 77.89 % 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: 2.83 (0.06), residues: 18400 helix: 2.85 (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 0.001 HIS l 56 PHE 0.021 0.002 PHE Y 34 TYR 0.013 0.001 TYRBK 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 2385 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 2108 time to evaluate : 11.696 Fit side-chains REVERT: B 44 ASN cc_start: 0.8667 (p0) cc_final: 0.8360 (p0) REVERT: B 95 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8043 (tmtt) REVERT: C 95 LYS cc_start: 0.9019 (mmtt) cc_final: 0.7784 (tmtt) REVERT: D 44 ASN cc_start: 0.8762 (p0) cc_final: 0.8539 (p0) REVERT: D 95 LYS cc_start: 0.9004 (mmtt) cc_final: 0.7822 (tmtt) REVERT: E 95 LYS cc_start: 0.8885 (mmtt) cc_final: 0.8188 (tmtt) REVERT: F 44 ASN cc_start: 0.8826 (p0) cc_final: 0.8547 (p0) REVERT: F 95 LYS cc_start: 0.8921 (mmtt) cc_final: 0.8047 (tmtt) REVERT: G 44 ASN cc_start: 0.8758 (p0) cc_final: 0.8537 (p0) REVERT: G 95 LYS cc_start: 0.9124 (mmtt) cc_final: 0.7781 (tmtt) REVERT: H 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8615 (p0) REVERT: H 95 LYS cc_start: 0.9035 (mmtt) cc_final: 0.7582 (tmtt) REVERT: O 44 ASN cc_start: 0.8774 (p0) cc_final: 0.8563 (p0) REVERT: Q 44 ASN cc_start: 0.8863 (p0) cc_final: 0.8586 (p0) REVERT: V 44 ASN cc_start: 0.8825 (p0) cc_final: 0.8527 (p0) REVERT: X 44 ASN cc_start: 0.8845 (p0) cc_final: 0.8643 (p0) REVERT: Y 73 TYR cc_start: 0.8899 (m-10) cc_final: 0.8529 (m-10) REVERT: Z 44 ASN cc_start: 0.8865 (p0) cc_final: 0.8625 (p0) REVERT: Z 93 MET cc_start: 0.8921 (tpp) cc_final: 0.8610 (mmm) REVERT: 0 34 PHE cc_start: 0.7915 (t80) cc_final: 0.7680 (t80) REVERT: 0 44 ASN cc_start: 0.8591 (p0) cc_final: 0.8322 (p0) REVERT: 2 44 ASN cc_start: 0.8856 (p0) cc_final: 0.8564 (p0) REVERT: 4 44 ASN cc_start: 0.8730 (p0) cc_final: 0.8490 (p0) REVERT: 6 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8703 (p0) REVERT: 7 44 ASN cc_start: 0.8546 (p0) cc_final: 0.8264 (p0) REVERT: 9 34 PHE cc_start: 0.7695 (t80) cc_final: 0.7467 (t80) REVERT: d 44 ASN cc_start: 0.8738 (p0) cc_final: 0.8412 (p0) REVERT: f 44 ASN cc_start: 0.8723 (p0) cc_final: 0.8497 (p0) REVERT: k 44 ASN cc_start: 0.8811 (p0) cc_final: 0.8525 (p0) REVERT: m 44 ASN cc_start: 0.8671 (p0) cc_final: 0.8382 (p0) REVERT: m 62 MET cc_start: 0.8576 (mmm) cc_final: 0.8307 (mtm) REVERT: o 44 ASN cc_start: 0.8792 (p0) cc_final: 0.8560 (p0) REVERT: r 5 THR cc_start: 0.6241 (OUTLIER) cc_final: 0.5947 (t) REVERT: r 44 ASN cc_start: 0.8708 (p0) cc_final: 0.8417 (p0) REVERT: t 44 ASN cc_start: 0.8721 (p0) cc_final: 0.8464 (p0) REVERT: v 44 ASN cc_start: 0.8684 (p0) cc_final: 0.8358 (p0) REVERT: w 73 TYR cc_start: 0.8831 (m-10) cc_final: 0.8482 (m-10) REVERT: x 44 ASN cc_start: 0.8759 (p0) cc_final: 0.8502 (p0) REVERT: AC 44 ASN cc_start: 0.8734 (p0) cc_final: 0.8469 (p0) REVERT: AE 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8574 (p0) REVERT: AG 44 ASN cc_start: 0.8684 (p0) cc_final: 0.8462 (p0) REVERT: AH 95 LYS cc_start: 0.9066 (mmmt) cc_final: 0.8854 (mmtm) REVERT: AI 44 ASN cc_start: 0.8655 (p0) cc_final: 0.8376 (p0) REVERT: AJ 44 ASN cc_start: 0.8805 (p0) cc_final: 0.8468 (p0) REVERT: AL 44 ASN cc_start: 0.8615 (p0) cc_final: 0.8298 (p0) REVERT: AN 44 ASN cc_start: 0.8822 (p0) cc_final: 0.8553 (p0) REVERT: AN 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8895 (mmm) REVERT: AO 44 ASN cc_start: 0.8658 (p0) cc_final: 0.8352 (p0) REVERT: AU 44 ASN cc_start: 0.8623 (p0) cc_final: 0.8325 (p0) REVERT: AW 44 ASN cc_start: 0.8852 (p0) cc_final: 0.8632 (p0) REVERT: AY 44 ASN cc_start: 0.8699 (p0) cc_final: 0.8460 (p0) REVERT: AZ 44 ASN cc_start: 0.8711 (p0) cc_final: 0.8485 (p0) REVERT: A3 44 ASN cc_start: 0.8715 (p0) cc_final: 0.8405 (p0) REVERT: A5 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8700 (p0) REVERT: A7 44 ASN cc_start: 0.8665 (p0) cc_final: 0.8404 (p0) REVERT: A8 44 ASN cc_start: 0.8703 (p0) cc_final: 0.8412 (p0) REVERT: BA 34 PHE cc_start: 0.8002 (t80) cc_final: 0.7714 (t80) REVERT: BC 93 MET cc_start: 0.9067 (mmt) cc_final: 0.8850 (mmm) REVERT: A 5 THR cc_start: 0.6372 (OUTLIER) cc_final: 0.6086 (t) REVERT: BF 44 ASN cc_start: 0.8789 (p0) cc_final: 0.8568 (p0) REVERT: BH 44 ASN cc_start: 0.8804 (p0) cc_final: 0.8565 (p0) REVERT: BI 34 PHE cc_start: 0.8027 (t80) cc_final: 0.7784 (t80) REVERT: BK 44 ASN cc_start: 0.8704 (p0) cc_final: 0.8452 (p0) REVERT: BM 44 ASN cc_start: 0.8688 (p0) cc_final: 0.8484 (p0) REVERT: BN 44 ASN cc_start: 0.8590 (p0) cc_final: 0.8387 (p0) REVERT: BO 44 ASN cc_start: 0.8722 (p0) cc_final: 0.8502 (p0) REVERT: BQ 5 THR cc_start: 0.6403 (OUTLIER) cc_final: 0.5912 (t) REVERT: BT 44 ASN cc_start: 0.8776 (p0) cc_final: 0.8473 (p0) REVERT: BV 44 ASN cc_start: 0.8791 (p0) cc_final: 0.8476 (p0) REVERT: BW 44 ASN cc_start: 0.8712 (p0) cc_final: 0.8491 (p0) REVERT: BX 44 ASN cc_start: 0.8753 (p0) cc_final: 0.8550 (p0) REVERT: B0 34 PHE cc_start: 0.7804 (t80) cc_final: 0.7557 (t80) REVERT: B0 44 ASN cc_start: 0.8782 (p0) cc_final: 0.8546 (p0) REVERT: B2 44 ASN cc_start: 0.8593 (p0) cc_final: 0.8327 (p0) REVERT: B4 44 ASN cc_start: 0.8567 (p0) cc_final: 0.8320 (p0) REVERT: B5 68 PHE cc_start: 0.8208 (m-80) cc_final: 0.7949 (m-80) REVERT: B6 44 ASN cc_start: 0.8865 (p0) cc_final: 0.8616 (p0) REVERT: B8 44 ASN cc_start: 0.8781 (p0) cc_final: 0.8544 (p0) REVERT: CD 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8530 (p0) REVERT: CF 44 ASN cc_start: 0.8882 (p0) cc_final: 0.8637 (p0) REVERT: CI 34 PHE cc_start: 0.7961 (t80) cc_final: 0.7688 (t80) REVERT: CI 44 ASN cc_start: 0.8900 (p0) cc_final: 0.8610 (p0) REVERT: CK 44 ASN cc_start: 0.8605 (p0) cc_final: 0.8329 (p0) REVERT: CM 44 ASN cc_start: 0.8648 (p0) cc_final: 0.8373 (p0) REVERT: CO 44 ASN cc_start: 0.8833 (p0) cc_final: 0.8544 (p0) REVERT: CR 34 PHE cc_start: 0.7970 (t80) cc_final: 0.7714 (t80) REVERT: CV 44 ASN cc_start: 0.8759 (p0) cc_final: 0.8498 (p0) REVERT: CX 44 ASN cc_start: 0.8819 (p0) cc_final: 0.8557 (p0) REVERT: CY 44 ASN cc_start: 0.8895 (p0) cc_final: 0.8592 (p0) REVERT: CZ 44 ASN cc_start: 0.8747 (p0) cc_final: 0.8474 (p0) REVERT: C2 44 ASN cc_start: 0.8818 (p0) cc_final: 0.8606 (p0) REVERT: C3 5 THR cc_start: 0.5911 (OUTLIER) cc_final: 0.5472 (t) REVERT: C4 44 ASN cc_start: 0.8758 (p0) cc_final: 0.8547 (p0) REVERT: C6 44 ASN cc_start: 0.8938 (p0) cc_final: 0.8690 (p0) REVERT: C6 73 TYR cc_start: 0.8907 (m-10) cc_final: 0.8693 (m-10) REVERT: C7 62 MET cc_start: 0.8413 (mmp) cc_final: 0.8157 (mtp) REVERT: C9 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8513 (p0) REVERT: DC 44 ASN cc_start: 0.8844 (p0) cc_final: 0.8636 (p0) REVERT: DC 62 MET cc_start: 0.8571 (mmp) cc_final: 0.8354 (mtm) REVERT: DF 44 ASN cc_start: 0.8749 (p0) cc_final: 0.8468 (p0) REVERT: DR 44 ASN cc_start: 0.8721 (p0) cc_final: 0.8421 (p0) REVERT: DU 44 ASN cc_start: 0.8955 (p0) cc_final: 0.8719 (p0) REVERT: DV 44 ASN cc_start: 0.8865 (p0) cc_final: 0.8580 (p0) REVERT: DX 44 ASN cc_start: 0.8768 (p0) cc_final: 0.8548 (p0) REVERT: DX 62 MET cc_start: 0.8303 (mmp) cc_final: 0.7997 (mtm) REVERT: DY 44 ASN cc_start: 0.8929 (p0) cc_final: 0.8726 (p0) REVERT: DZ 5 THR cc_start: 0.6105 (OUTLIER) cc_final: 0.5827 (t) REVERT: DZ 44 ASN cc_start: 0.8807 (p0) cc_final: 0.8512 (p0) REVERT: D0 62 MET cc_start: 0.8449 (mmm) cc_final: 0.8248 (mtm) REVERT: D1 68 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.7891 (t80) REVERT: D2 44 ASN cc_start: 0.8813 (p0) cc_final: 0.8542 (p0) REVERT: D2 62 MET cc_start: 0.8230 (mmm) cc_final: 0.8009 (mtm) REVERT: D3 44 ASN cc_start: 0.8935 (p0) cc_final: 0.8670 (p0) outliers start: 277 outliers final: 92 residues processed: 2328 average time/residue: 1.1218 time to fit residues: 4653.6722 Evaluate side-chains 2082 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 1984 time to evaluate : 11.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 4 residue 95 LYS Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 67 SER Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 5 THR Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain x residue 5 THR Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain z residue 40 SER Chi-restraints excluded: chain AD residue 5 THR Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A7 residue 5 THR Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BI residue 67 SER Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BQ residue 5 THR Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CE residue 40 SER Chi-restraints excluded: chain CI residue 67 SER Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CR residue 5 THR Chi-restraints excluded: chain CS residue 64 SER Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 67 SER Chi-restraints excluded: chain CZ residue 67 SER Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 5 THR Chi-restraints excluded: chain C3 residue 5 THR Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 44 ASN Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 40 SER Chi-restraints excluded: chain DZ residue 5 THR Chi-restraints excluded: chain DZ residue 40 SER Chi-restraints excluded: chain DZ residue 95 LYS Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 40 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 40 SER Chi-restraints excluded: chain D3 residue 40 SER 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: 7.9990 chunk 1360 optimal weight: 10.0000 chunk 1113 optimal weight: 0.9990 chunk 450 optimal weight: 10.0000 chunk 1637 optimal weight: 5.9990 chunk 1769 optimal weight: 6.9990 chunk 1458 optimal weight: 6.9990 chunk 1623 optimal weight: 5.9990 chunk 558 optimal weight: 7.9990 chunk 1313 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 44 ASN L 44 ASN N 44 ASN S 44 ASN W 44 ASN 3 44 ASN 8 44 ASN h 44 ASN j 44 ASN p 44 ASN q 44 ASN s 44 ASN u 44 ASN AB 44 ASN AK 44 ASN AR 44 ASN A2 44 ASN A9 44 ASN BD 44 ASN BZ 44 ASN B7 44 ASN B9 44 ASN CQ 44 ASN CR 44 ASN CW 44 ASN C0 44 ASN C8 44 ASN DA 44 ASN DE 44 ASN DJ 44 ASN DO 44 ASN DP 44 ASN DQ 44 ASN DS 44 ASN DW 44 ASN D0 44 ASN D1 44 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8731 moved from start: 0.1932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 140200 Z= 0.352 Angle : 0.717 11.015 191800 Z= 0.365 Chirality : 0.043 0.129 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.831 13.072 19000 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 9.43 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.33 % Favored : 93.62 % Rotamer: Outliers : 2.54 % Allowed : 21.90 % Favored : 75.56 % 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: 3.36 (0.06), residues: 18400 helix: 3.21 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.89 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISDI 56 PHE 0.018 0.002 PHE d 66 TYR 0.015 0.001 TYRCZ 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 2405 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 2024 time to evaluate : 12.196 Fit side-chains REVERT: B 44 ASN cc_start: 0.8792 (p0) cc_final: 0.8486 (p0) REVERT: B 62 MET cc_start: 0.8628 (mtp) cc_final: 0.8379 (mtm) REVERT: B 95 LYS cc_start: 0.9075 (mmtt) cc_final: 0.8154 (tmtt) REVERT: C 95 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8045 (tmtt) REVERT: D 44 ASN cc_start: 0.8777 (p0) cc_final: 0.8557 (p0) REVERT: D 95 LYS cc_start: 0.9012 (mmtt) cc_final: 0.7882 (tmtt) REVERT: E 95 LYS cc_start: 0.9059 (mmtt) cc_final: 0.8254 (tmtt) REVERT: F 44 ASN cc_start: 0.8944 (p0) cc_final: 0.8713 (p0) REVERT: F 95 LYS cc_start: 0.8975 (mmtt) cc_final: 0.8018 (tmtt) REVERT: G 44 ASN cc_start: 0.8795 (p0) cc_final: 0.8538 (p0) REVERT: G 95 LYS cc_start: 0.9188 (mmtt) cc_final: 0.7852 (tmtt) REVERT: H 44 ASN cc_start: 0.8902 (p0) cc_final: 0.8621 (p0) REVERT: H 95 LYS cc_start: 0.9103 (mmtt) cc_final: 0.7815 (tmtt) REVERT: I 44 ASN cc_start: 0.8886 (p0) cc_final: 0.8641 (p0) REVERT: L 62 MET cc_start: 0.8514 (mtm) cc_final: 0.8312 (mtm) REVERT: O 44 ASN cc_start: 0.8860 (p0) cc_final: 0.8593 (p0) REVERT: Q 44 ASN cc_start: 0.8970 (p0) cc_final: 0.8686 (p0) REVERT: Q 95 LYS cc_start: 0.9123 (mmtt) cc_final: 0.8884 (mmtt) REVERT: V 44 ASN cc_start: 0.8994 (p0) cc_final: 0.8731 (p0) REVERT: X 44 ASN cc_start: 0.8876 (p0) cc_final: 0.8622 (p0) REVERT: Z 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8696 (p0) REVERT: 0 44 ASN cc_start: 0.8700 (p0) cc_final: 0.8430 (p0) REVERT: 0 62 MET cc_start: 0.8539 (mtp) cc_final: 0.8267 (mtm) REVERT: 2 44 ASN cc_start: 0.8878 (p0) cc_final: 0.8631 (p0) REVERT: 4 44 ASN cc_start: 0.8750 (p0) cc_final: 0.8489 (p0) REVERT: 6 93 MET cc_start: 0.8912 (mmm) cc_final: 0.8524 (mmm) REVERT: 7 44 ASN cc_start: 0.8652 (p0) cc_final: 0.8366 (p0) REVERT: d 44 ASN cc_start: 0.8777 (p0) cc_final: 0.8494 (p0) REVERT: f 44 ASN cc_start: 0.8954 (p0) cc_final: 0.8724 (p0) REVERT: i 62 MET cc_start: 0.8598 (mtp) cc_final: 0.8359 (mtm) REVERT: k 44 ASN cc_start: 0.8870 (p0) cc_final: 0.8570 (p0) REVERT: m 44 ASN cc_start: 0.8705 (p0) cc_final: 0.8400 (p0) REVERT: m 95 LYS cc_start: 0.8969 (mmmt) cc_final: 0.8767 (mmtt) REVERT: o 44 ASN cc_start: 0.8851 (p0) cc_final: 0.8557 (p0) REVERT: r 44 ASN cc_start: 0.8911 (p0) cc_final: 0.8673 (p0) REVERT: t 44 ASN cc_start: 0.8712 (p0) cc_final: 0.8432 (p0) REVERT: v 44 ASN cc_start: 0.8796 (p0) cc_final: 0.8456 (p0) REVERT: w 73 TYR cc_start: 0.8838 (m-10) cc_final: 0.8495 (m-10) REVERT: x 44 ASN cc_start: 0.8903 (p0) cc_final: 0.8641 (p0) REVERT: z 44 ASN cc_start: 0.8950 (p0) cc_final: 0.8725 (p0) REVERT: AB 95 LYS cc_start: 0.9023 (mmmt) cc_final: 0.8791 (mmtt) REVERT: AC 44 ASN cc_start: 0.8796 (p0) cc_final: 0.8504 (p0) REVERT: AE 44 ASN cc_start: 0.8840 (p0) cc_final: 0.8635 (p0) REVERT: AG 44 ASN cc_start: 0.8801 (p0) cc_final: 0.8519 (p0) REVERT: AG 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8755 (mmm) REVERT: AI 44 ASN cc_start: 0.8768 (p0) cc_final: 0.8426 (p0) REVERT: AJ 44 ASN cc_start: 0.8856 (p0) cc_final: 0.8554 (p0) REVERT: AL 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8521 (p0) REVERT: AO 44 ASN cc_start: 0.8784 (p0) cc_final: 0.8447 (p0) REVERT: AP 73 TYR cc_start: 0.8867 (m-80) cc_final: 0.8651 (m-80) REVERT: AQ 62 MET cc_start: 0.8324 (mtp) cc_final: 0.8117 (mtm) REVERT: AT 62 MET cc_start: 0.8491 (mtp) cc_final: 0.8193 (mtm) REVERT: AU 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8494 (p0) REVERT: AU 62 MET cc_start: 0.8564 (mtm) cc_final: 0.8245 (mtm) REVERT: AW 44 ASN cc_start: 0.8916 (p0) cc_final: 0.8708 (p0) REVERT: AY 44 ASN cc_start: 0.8845 (p0) cc_final: 0.8605 (p0) REVERT: AZ 44 ASN cc_start: 0.8833 (p0) cc_final: 0.8630 (p0) REVERT: A1 34 PHE cc_start: 0.8140 (t80) cc_final: 0.7863 (t80) REVERT: A1 44 ASN cc_start: 0.8635 (p0) cc_final: 0.8368 (p0) REVERT: A3 44 ASN cc_start: 0.8773 (p0) cc_final: 0.8396 (p0) REVERT: A5 44 ASN cc_start: 0.9007 (p0) cc_final: 0.8744 (p0) REVERT: A7 44 ASN cc_start: 0.8758 (p0) cc_final: 0.8450 (p0) REVERT: A8 44 ASN cc_start: 0.8843 (p0) cc_final: 0.8562 (p0) REVERT: A8 95 LYS cc_start: 0.8862 (mmtm) cc_final: 0.8654 (mmtm) REVERT: BA 34 PHE cc_start: 0.8007 (t80) cc_final: 0.7786 (t80) REVERT: BC 93 MET cc_start: 0.9119 (mmt) cc_final: 0.8897 (mmm) REVERT: BD 62 MET cc_start: 0.8565 (mtm) cc_final: 0.8355 (mtm) REVERT: BF 44 ASN cc_start: 0.8805 (p0) cc_final: 0.8561 (p0) REVERT: BH 44 ASN cc_start: 0.8971 (p0) cc_final: 0.8764 (p0) REVERT: BI 24 ILE cc_start: 0.9359 (OUTLIER) cc_final: 0.9149 (mm) REVERT: BI 34 PHE cc_start: 0.8137 (t80) cc_final: 0.7887 (t80) REVERT: BK 44 ASN cc_start: 0.8735 (p0) cc_final: 0.8476 (p0) REVERT: BL 95 LYS cc_start: 0.9172 (mmtt) cc_final: 0.8939 (mmtt) REVERT: BN 44 ASN cc_start: 0.8801 (p0) cc_final: 0.8560 (p0) REVERT: BO 44 ASN cc_start: 0.8898 (p0) cc_final: 0.8663 (p0) REVERT: BO 95 LYS cc_start: 0.9083 (mmtt) cc_final: 0.8880 (mmtt) REVERT: BR 95 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8652 (mmtm) REVERT: BT 44 ASN cc_start: 0.8862 (p0) cc_final: 0.8606 (p0) REVERT: BU 62 MET cc_start: 0.8522 (mmm) cc_final: 0.8259 (mmp) REVERT: BV 44 ASN cc_start: 0.8810 (p0) cc_final: 0.8567 (p0) REVERT: BW 44 ASN cc_start: 0.8842 (p0) cc_final: 0.8595 (p0) REVERT: BX 44 ASN cc_start: 0.8853 (p0) cc_final: 0.8594 (p0) REVERT: B0 34 PHE cc_start: 0.7932 (t80) cc_final: 0.7713 (t80) REVERT: B0 44 ASN cc_start: 0.8888 (p0) cc_final: 0.8587 (p0) REVERT: B2 44 ASN cc_start: 0.8699 (p0) cc_final: 0.8414 (p0) REVERT: B4 44 ASN cc_start: 0.8728 (p0) cc_final: 0.8470 (p0) REVERT: B5 68 PHE cc_start: 0.8266 (m-80) cc_final: 0.8053 (m-80) REVERT: B6 44 ASN cc_start: 0.8854 (p0) cc_final: 0.8618 (p0) REVERT: B8 44 ASN cc_start: 0.8893 (p0) cc_final: 0.8656 (p0) REVERT: CC 62 MET cc_start: 0.8455 (mmp) cc_final: 0.8192 (mmm) REVERT: CD 44 ASN cc_start: 0.8778 (p0) cc_final: 0.8540 (p0) REVERT: CD 62 MET cc_start: 0.8337 (mtp) cc_final: 0.8124 (mtm) REVERT: CI 34 PHE cc_start: 0.8018 (t80) cc_final: 0.7758 (t80) REVERT: CI 44 ASN cc_start: 0.9016 (p0) cc_final: 0.8708 (p0) REVERT: CI 62 MET cc_start: 0.8529 (mtp) cc_final: 0.8309 (mtm) REVERT: CK 44 ASN cc_start: 0.8711 (p0) cc_final: 0.8389 (p0) REVERT: CM 44 ASN cc_start: 0.8709 (p0) cc_final: 0.8484 (p0) REVERT: CO 44 ASN cc_start: 0.8969 (p0) cc_final: 0.8718 (p0) REVERT: CQ 95 LYS cc_start: 0.9095 (mmtt) cc_final: 0.8818 (mmtm) REVERT: CV 44 ASN cc_start: 0.8899 (p0) cc_final: 0.8644 (p0) REVERT: CV 62 MET cc_start: 0.8558 (mtp) cc_final: 0.8263 (mtm) REVERT: CX 44 ASN cc_start: 0.8896 (p0) cc_final: 0.8646 (p0) REVERT: CY 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8615 (p0) REVERT: CY 93 MET cc_start: 0.9142 (mmm) cc_final: 0.8810 (mmm) REVERT: CZ 44 ASN cc_start: 0.8867 (p0) cc_final: 0.8553 (p0) REVERT: C0 62 MET cc_start: 0.8489 (mtm) cc_final: 0.8263 (mtm) REVERT: C2 44 ASN cc_start: 0.8936 (p0) cc_final: 0.8630 (p0) REVERT: C4 44 ASN cc_start: 0.8897 (p0) cc_final: 0.8656 (p0) REVERT: C6 44 ASN cc_start: 0.8951 (p0) cc_final: 0.8727 (p0) REVERT: C6 73 TYR cc_start: 0.8873 (m-10) cc_final: 0.8671 (m-10) REVERT: C7 62 MET cc_start: 0.8434 (mmp) cc_final: 0.8229 (mtm) REVERT: C9 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8556 (p0) REVERT: DC 44 ASN cc_start: 0.8873 (p0) cc_final: 0.8612 (p0) REVERT: DF 44 ASN cc_start: 0.8923 (p0) cc_final: 0.8633 (p0) REVERT: DI 62 MET cc_start: 0.8585 (mtp) cc_final: 0.8293 (mtm) REVERT: DR 44 ASN cc_start: 0.8742 (p0) cc_final: 0.8521 (p0) REVERT: DU 44 ASN cc_start: 0.9007 (p0) cc_final: 0.8775 (p0) REVERT: DV 44 ASN cc_start: 0.8927 (p0) cc_final: 0.8651 (p0) REVERT: DX 44 ASN cc_start: 0.8889 (p0) cc_final: 0.8651 (p0) REVERT: DY 44 ASN cc_start: 0.9052 (p0) cc_final: 0.8700 (p0) REVERT: DZ 44 ASN cc_start: 0.8975 (p0) cc_final: 0.8652 (p0) REVERT: D1 62 MET cc_start: 0.8069 (mmp) cc_final: 0.7841 (mtm) REVERT: D1 68 PHE cc_start: 0.8375 (OUTLIER) cc_final: 0.7800 (t80) REVERT: D2 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8609 (p0) REVERT: D3 44 ASN cc_start: 0.8967 (p0) cc_final: 0.8696 (p0) outliers start: 381 outliers final: 84 residues processed: 2348 average time/residue: 1.1063 time to fit residues: 4620.5662 Evaluate side-chains 2095 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 2008 time to evaluate : 11.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 95 LYS Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 26 LEU Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A2 residue 67 SER Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A7 residue 67 SER Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BI residue 24 ILE Chi-restraints excluded: chain BI residue 67 SER Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BR residue 95 LYS Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 67 SER Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 67 SER Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CR residue 5 THR Chi-restraints excluded: chain CS residue 64 SER Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CW residue 5 THR Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 67 SER Chi-restraints excluded: chain CZ residue 67 SER Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 5 THR Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.9990 chunk 1231 optimal weight: 6.9990 chunk 849 optimal weight: 7.9990 chunk 181 optimal weight: 4.9990 chunk 781 optimal weight: 10.0000 chunk 1099 optimal weight: 6.9990 chunk 1643 optimal weight: 6.9990 chunk 1739 optimal weight: 2.9990 chunk 858 optimal weight: 5.9990 chunk 1557 optimal weight: 2.9990 chunk 468 optimal weight: 9.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 44 ASN N 44 ASN S 44 ASN U 44 ASN 1 44 ASN 6 44 ASN 8 44 ASN a 44 ASN b 44 ASN c 44 ASN h 44 ASN j 44 ASN p 44 ASN q 44 ASN s 44 ASN AB 44 ASN AK 44 ASN AP 44 ASN AR 44 ASN AT 44 ASN A2 44 ASN A9 44 ASN BB 44 ASN BD 44 ASN BS 44 ASN B1 44 ASN B5 44 ASN B7 44 ASN B9 44 ASN CB 44 ASN CH 44 ASN CJ 44 ASN CL 44 ASN CQ 44 ASN CR 44 ASN CS 44 ASN CT 44 ASN C0 44 ASN C1 44 ASN DA 44 ASN DE 44 ASN DG 44 ASN DJ 44 ASN DL 44 ASN DO 44 ASN DP 44 ASN DQ 44 ASN DS 44 ASN D1 44 ASN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8715 moved from start: 0.2181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 140200 Z= 0.297 Angle : 0.697 10.756 191800 Z= 0.359 Chirality : 0.042 0.133 25200 Planarity : 0.006 0.044 23000 Dihedral : 3.903 14.035 19000 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 9.68 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.76 % Favored : 94.22 % Rotamer: Outliers : 1.95 % Allowed : 24.53 % Favored : 73.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.45 (0.06), residues: 18400 helix: 3.24 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.60 (0.09), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISDI 56 PHE 0.016 0.002 PHEBI 34 TYR 0.016 0.001 TYR R 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2480 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 2188 time to evaluate : 11.584 Fit side-chains REVERT: B 44 ASN cc_start: 0.8839 (p0) cc_final: 0.8547 (p0) REVERT: B 95 LYS cc_start: 0.8964 (mmtt) cc_final: 0.7896 (tmtt) REVERT: C 95 LYS cc_start: 0.8955 (mmtt) cc_final: 0.7740 (tmtt) REVERT: D 44 ASN cc_start: 0.8788 (p0) cc_final: 0.8536 (p0) REVERT: D 95 LYS cc_start: 0.8965 (mmtt) cc_final: 0.7775 (tmtt) REVERT: E 95 LYS cc_start: 0.9060 (mmtt) cc_final: 0.8195 (tmtt) REVERT: F 44 ASN cc_start: 0.8909 (p0) cc_final: 0.8703 (p0) REVERT: F 95 LYS cc_start: 0.8924 (mmtt) cc_final: 0.7961 (tmtt) REVERT: G 44 ASN cc_start: 0.8830 (p0) cc_final: 0.8584 (p0) REVERT: G 95 LYS cc_start: 0.9172 (mmtt) cc_final: 0.7857 (tmtt) REVERT: H 44 ASN cc_start: 0.8975 (p0) cc_final: 0.8684 (p0) REVERT: H 93 MET cc_start: 0.8963 (mmm) cc_final: 0.8705 (mmm) REVERT: H 95 LYS cc_start: 0.8990 (mmtt) cc_final: 0.7466 (tmtt) REVERT: L 62 MET cc_start: 0.8485 (mtm) cc_final: 0.8259 (mtm) REVERT: M 62 MET cc_start: 0.8444 (mtp) cc_final: 0.8136 (mtm) REVERT: N 93 MET cc_start: 0.8977 (mmm) cc_final: 0.8754 (mmm) REVERT: O 44 ASN cc_start: 0.8837 (p0) cc_final: 0.8595 (p0) REVERT: Q 44 ASN cc_start: 0.8920 (p0) cc_final: 0.8643 (p0) REVERT: Q 95 LYS cc_start: 0.9137 (mmtt) cc_final: 0.8858 (mmtt) REVERT: V 44 ASN cc_start: 0.8972 (p0) cc_final: 0.8706 (p0) REVERT: V 93 MET cc_start: 0.8976 (mmm) cc_final: 0.8743 (mmm) REVERT: X 44 ASN cc_start: 0.8869 (p0) cc_final: 0.8599 (p0) REVERT: Z 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8701 (mmm) REVERT: 0 44 ASN cc_start: 0.8746 (p0) cc_final: 0.8485 (p0) REVERT: 0 62 MET cc_start: 0.8487 (mtp) cc_final: 0.8200 (mtm) REVERT: 2 44 ASN cc_start: 0.8846 (p0) cc_final: 0.8615 (p0) REVERT: 4 44 ASN cc_start: 0.8774 (p0) cc_final: 0.8497 (p0) REVERT: 6 93 MET cc_start: 0.8923 (mmm) cc_final: 0.8640 (mmm) REVERT: 7 44 ASN cc_start: 0.8843 (p0) cc_final: 0.8530 (p0) REVERT: d 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8523 (p0) REVERT: f 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8664 (p0) REVERT: k 44 ASN cc_start: 0.8900 (p0) cc_final: 0.8625 (p0) REVERT: k 62 MET cc_start: 0.8469 (mtm) cc_final: 0.8253 (mtm) REVERT: m 44 ASN cc_start: 0.8719 (p0) cc_final: 0.8380 (p0) REVERT: o 44 ASN cc_start: 0.8838 (p0) cc_final: 0.8553 (p0) REVERT: r 44 ASN cc_start: 0.8960 (p0) cc_final: 0.8731 (p0) REVERT: r 62 MET cc_start: 0.8524 (mtp) cc_final: 0.8134 (mtm) REVERT: t 44 ASN cc_start: 0.8735 (p0) cc_final: 0.8482 (p0) REVERT: v 44 ASN cc_start: 0.8770 (p0) cc_final: 0.8445 (p0) REVERT: w 73 TYR cc_start: 0.8801 (m-10) cc_final: 0.8480 (m-10) REVERT: x 44 ASN cc_start: 0.8884 (p0) cc_final: 0.8650 (p0) REVERT: z 44 ASN cc_start: 0.9033 (p0) cc_final: 0.8730 (p0) REVERT: AC 44 ASN cc_start: 0.8766 (p0) cc_final: 0.8463 (p0) REVERT: AF 95 LYS cc_start: 0.9004 (mmtt) cc_final: 0.8681 (mmtm) REVERT: AG 44 ASN cc_start: 0.8844 (p0) cc_final: 0.8597 (p0) REVERT: AG 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8700 (mmm) REVERT: AI 44 ASN cc_start: 0.8870 (p0) cc_final: 0.8562 (p0) REVERT: AJ 44 ASN cc_start: 0.8943 (p0) cc_final: 0.8657 (p0) REVERT: AL 44 ASN cc_start: 0.8792 (p0) cc_final: 0.8517 (p0) REVERT: AN 44 ASN cc_start: 0.8722 (p0) cc_final: 0.8516 (p0) REVERT: AO 44 ASN cc_start: 0.8800 (p0) cc_final: 0.8466 (p0) REVERT: AQ 62 MET cc_start: 0.8288 (mtp) cc_final: 0.8080 (mtm) REVERT: AR 93 MET cc_start: 0.9083 (mmm) cc_final: 0.8682 (mmm) REVERT: AS 62 MET cc_start: 0.8511 (mtm) cc_final: 0.8267 (mtm) REVERT: AT 62 MET cc_start: 0.8513 (mtp) cc_final: 0.8254 (mtm) REVERT: AU 44 ASN cc_start: 0.8812 (p0) cc_final: 0.8516 (p0) REVERT: AU 62 MET cc_start: 0.8459 (mtm) cc_final: 0.8058 (mtm) REVERT: AU 93 MET cc_start: 0.9000 (mmt) cc_final: 0.8792 (mmm) REVERT: AY 44 ASN cc_start: 0.8852 (p0) cc_final: 0.8649 (p0) REVERT: A1 44 ASN cc_start: 0.8643 (p0) cc_final: 0.8404 (p0) REVERT: A3 44 ASN cc_start: 0.8848 (p0) cc_final: 0.8500 (p0) REVERT: A5 44 ASN cc_start: 0.8989 (p0) cc_final: 0.8768 (p0) REVERT: A7 44 ASN cc_start: 0.8850 (p0) cc_final: 0.8556 (p0) REVERT: A8 44 ASN cc_start: 0.8828 (p0) cc_final: 0.8545 (p0) REVERT: BC 93 MET cc_start: 0.9084 (mmt) cc_final: 0.8845 (mmm) REVERT: BD 62 MET cc_start: 0.8602 (mtm) cc_final: 0.8340 (mtm) REVERT: BF 44 ASN cc_start: 0.8919 (p0) cc_final: 0.8700 (p0) REVERT: BK 44 ASN cc_start: 0.8720 (p0) cc_final: 0.8442 (p0) REVERT: BN 44 ASN cc_start: 0.8748 (p0) cc_final: 0.8546 (p0) REVERT: BO 44 ASN cc_start: 0.8961 (p0) cc_final: 0.8707 (p0) REVERT: BR 95 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8611 (mmtm) REVERT: BS 93 MET cc_start: 0.9014 (tpp) cc_final: 0.8780 (mmm) REVERT: BT 44 ASN cc_start: 0.8844 (p0) cc_final: 0.8604 (p0) REVERT: BV 44 ASN cc_start: 0.8822 (p0) cc_final: 0.8536 (p0) REVERT: BW 44 ASN cc_start: 0.8805 (p0) cc_final: 0.8567 (p0) REVERT: BX 44 ASN cc_start: 0.8895 (p0) cc_final: 0.8669 (p0) REVERT: BZ 93 MET cc_start: 0.8951 (tpp) cc_final: 0.8725 (tpp) REVERT: B0 44 ASN cc_start: 0.8916 (p0) cc_final: 0.8619 (p0) REVERT: B0 62 MET cc_start: 0.8321 (mtm) cc_final: 0.8111 (mtp) REVERT: B1 62 MET cc_start: 0.8574 (mtp) cc_final: 0.8322 (mtp) REVERT: B2 44 ASN cc_start: 0.8743 (p0) cc_final: 0.8438 (p0) REVERT: B4 44 ASN cc_start: 0.8706 (p0) cc_final: 0.8443 (p0) REVERT: B5 68 PHE cc_start: 0.8330 (m-80) cc_final: 0.8118 (m-80) REVERT: B6 44 ASN cc_start: 0.8798 (p0) cc_final: 0.8574 (p0) REVERT: B7 62 MET cc_start: 0.8454 (mtm) cc_final: 0.8219 (mtm) REVERT: B8 44 ASN cc_start: 0.8905 (p0) cc_final: 0.8671 (p0) REVERT: CB 93 MET cc_start: 0.8968 (mmt) cc_final: 0.8728 (mmm) REVERT: CD 44 ASN cc_start: 0.8790 (p0) cc_final: 0.8566 (p0) REVERT: CF 44 ASN cc_start: 0.8939 (p0) cc_final: 0.8733 (p0) REVERT: CI 44 ASN cc_start: 0.9024 (p0) cc_final: 0.8728 (p0) REVERT: CJ 95 LYS cc_start: 0.9116 (mmtt) cc_final: 0.8842 (mmtm) REVERT: CK 44 ASN cc_start: 0.8670 (p0) cc_final: 0.8360 (p0) REVERT: CM 44 ASN cc_start: 0.8695 (p0) cc_final: 0.8481 (p0) REVERT: CQ 95 LYS cc_start: 0.9105 (mmtt) cc_final: 0.8776 (mmtm) REVERT: CS 95 LYS cc_start: 0.8932 (OUTLIER) cc_final: 0.8261 (mmtt) REVERT: CT 34 PHE cc_start: 0.8220 (t80) cc_final: 0.7977 (t80) REVERT: CV 44 ASN cc_start: 0.8904 (p0) cc_final: 0.8616 (p0) REVERT: CX 44 ASN cc_start: 0.8851 (p0) cc_final: 0.8613 (p0) REVERT: CY 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8626 (p0) REVERT: CY 93 MET cc_start: 0.9116 (mmm) cc_final: 0.8890 (mmm) REVERT: CZ 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8575 (p0) REVERT: C0 62 MET cc_start: 0.8529 (mtm) cc_final: 0.8281 (mtm) REVERT: C2 44 ASN cc_start: 0.9001 (p0) cc_final: 0.8744 (p0) REVERT: C4 44 ASN cc_start: 0.8900 (p0) cc_final: 0.8673 (p0) REVERT: C6 44 ASN cc_start: 0.8957 (p0) cc_final: 0.8755 (p0) REVERT: C6 73 TYR cc_start: 0.8899 (m-10) cc_final: 0.8685 (m-10) REVERT: C7 62 MET cc_start: 0.8419 (mmp) cc_final: 0.8163 (mtm) REVERT: C9 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8555 (p0) REVERT: C9 93 MET cc_start: 0.8969 (mmm) cc_final: 0.8696 (mmm) REVERT: DC 44 ASN cc_start: 0.8907 (p0) cc_final: 0.8661 (p0) REVERT: DE 93 MET cc_start: 0.9047 (mmm) cc_final: 0.8762 (mmm) REVERT: DF 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8633 (p0) REVERT: DH 44 ASN cc_start: 0.9017 (p0) cc_final: 0.8797 (p0) REVERT: DI 62 MET cc_start: 0.8603 (mtp) cc_final: 0.8367 (mtm) REVERT: DR 44 ASN cc_start: 0.8715 (p0) cc_final: 0.8444 (p0) REVERT: DT 62 MET cc_start: 0.8557 (mtp) cc_final: 0.8351 (mtm) REVERT: DU 44 ASN cc_start: 0.9058 (p0) cc_final: 0.8835 (p0) REVERT: DV 5 THR cc_start: 0.6038 (OUTLIER) cc_final: 0.5740 (t) REVERT: DV 44 ASN cc_start: 0.8905 (p0) cc_final: 0.8631 (p0) REVERT: DX 44 ASN cc_start: 0.8886 (p0) cc_final: 0.8626 (p0) REVERT: DY 44 ASN cc_start: 0.9076 (p0) cc_final: 0.8717 (p0) REVERT: DZ 44 ASN cc_start: 0.8949 (p0) cc_final: 0.8620 (p0) REVERT: DZ 68 PHE cc_start: 0.8351 (OUTLIER) cc_final: 0.7898 (t80) REVERT: D0 62 MET cc_start: 0.8409 (mtm) cc_final: 0.8100 (mtm) REVERT: D1 68 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.7865 (t80) REVERT: D2 44 ASN cc_start: 0.8930 (p0) cc_final: 0.8630 (p0) REVERT: D3 44 ASN cc_start: 0.9073 (p0) cc_final: 0.8811 (p0) outliers start: 292 outliers final: 79 residues processed: 2411 average time/residue: 1.0856 time to fit residues: 4658.7963 Evaluate side-chains 2135 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 2051 time to evaluate : 11.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain R residue 95 LYS Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 44 ASN Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 67 SER Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 1 residue 95 LYS Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 67 SER Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AJ residue 5 THR Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BI residue 67 SER Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BR residue 95 LYS Chi-restraints excluded: chain BW residue 5 THR Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 67 SER Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 67 SER Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CR residue 5 THR Chi-restraints excluded: chain CS residue 64 SER Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 67 SER Chi-restraints excluded: chain CZ residue 95 LYS Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 5 THR Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DQ residue 44 ASN Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DV residue 5 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DZ residue 68 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D1 residue 67 SER Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 9.9990 chunk 987 optimal weight: 7.9990 chunk 25 optimal weight: 10.0000 chunk 1295 optimal weight: 1.9990 chunk 717 optimal weight: 0.8980 chunk 1484 optimal weight: 5.9990 chunk 1202 optimal weight: 3.9990 chunk 2 optimal weight: 8.9990 chunk 888 optimal weight: 3.9990 chunk 1561 optimal weight: 0.0670 chunk 439 optimal weight: 6.9990 overall best weight: 2.1924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN E 44 ASN I 44 ASN J 44 ASN L 44 ASN U 44 ASN Y 44 ASN 1 44 ASN 3 44 ASN 5 44 ASN 6 44 ASN 8 44 ASN a 44 ASN b 44 ASN c 44 ASN e 44 ASN h 44 ASN j 44 ASN l 44 ASN n 44 ASN q 44 ASN s 44 ASN u 44 ASN AB 44 ASN AD 44 ASN AK 44 ASN AM 44 ASN AP 44 ASN AR 44 ASN AT 44 ASN AV 44 ASN A2 44 ASN A4 44 ASN A9 44 ASN BB 44 ASN A 44 ASN BD 44 ASN BH 44 ASN BL 44 ASN BQ 44 ASN BS 44 ASN BU 44 ASN B1 44 ASN B3 44 ASN B9 44 ASN CB 44 ASN CC 44 ASN CG 44 ASN CH 44 ASN CJ 44 ASN CL 44 ASN CO 44 ASN CQ 44 ASN CR 44 ASN CS 44 ASN CU 44 ASN C1 44 ASN C3 44 ASN C8 44 ASN DA 44 ASN DG 44 ASN DI 44 ASN DJ 44 ASN DL 44 ASN DO 44 ASN DS 44 ASN D1 44 ASN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8683 moved from start: 0.2420 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= 0.257 Angle : 0.669 9.852 191800 Z= 0.345 Chirality : 0.041 0.170 25200 Planarity : 0.006 0.044 23000 Dihedral : 3.831 13.113 19000 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.00 % Favored : 94.00 % Rotamer: Outliers : 3.32 % Allowed : 24.83 % Favored : 71.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.55 (0.06), residues: 18400 helix: 3.31 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.58 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HISCJ 56 PHE 0.020 0.002 PHECQ 66 TYR 0.012 0.001 TYRCZ 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 2743 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 2245 time to evaluate : 11.496 Fit side-chains REVERT: B 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8509 (p0) REVERT: B 95 LYS cc_start: 0.8995 (mmtt) cc_final: 0.7878 (tmtt) REVERT: C 95 LYS cc_start: 0.8965 (mmtt) cc_final: 0.7770 (tmtt) REVERT: D 44 ASN cc_start: 0.8737 (p0) cc_final: 0.8522 (p0) REVERT: D 62 MET cc_start: 0.8385 (mtm) cc_final: 0.8116 (mtm) REVERT: D 95 LYS cc_start: 0.8995 (mmtt) cc_final: 0.7668 (tmtt) REVERT: E 95 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8168 (tmtt) REVERT: F 44 ASN cc_start: 0.8956 (p0) cc_final: 0.8752 (p0) REVERT: F 95 LYS cc_start: 0.8840 (mmtt) cc_final: 0.7868 (tmtt) REVERT: G 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8580 (p0) REVERT: G 95 LYS cc_start: 0.9074 (mmtt) cc_final: 0.7881 (tmtt) REVERT: H 44 ASN cc_start: 0.8955 (p0) cc_final: 0.8668 (p0) REVERT: H 93 MET cc_start: 0.9016 (mmm) cc_final: 0.8772 (mmm) REVERT: H 95 LYS cc_start: 0.8902 (mmtt) cc_final: 0.7543 (tmtt) REVERT: I 31 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8866 (mm) REVERT: L 62 MET cc_start: 0.8395 (mtm) cc_final: 0.8190 (mtm) REVERT: M 62 MET cc_start: 0.8476 (mtp) cc_final: 0.8146 (mtp) REVERT: N 93 MET cc_start: 0.8962 (mmm) cc_final: 0.8725 (mmm) REVERT: O 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8650 (p0) REVERT: Q 44 ASN cc_start: 0.8873 (p0) cc_final: 0.8613 (p0) REVERT: V 44 ASN cc_start: 0.8944 (p0) cc_final: 0.8674 (p0) REVERT: V 93 MET cc_start: 0.9028 (mmm) cc_final: 0.8787 (mmm) REVERT: X 44 ASN cc_start: 0.8868 (p0) cc_final: 0.8602 (p0) REVERT: Y 73 TYR cc_start: 0.8842 (m-10) cc_final: 0.8557 (m-10) REVERT: Z 54 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9066 (mm) REVERT: 0 44 ASN cc_start: 0.8691 (p0) cc_final: 0.8448 (p0) REVERT: 2 44 ASN cc_start: 0.8782 (p0) cc_final: 0.8574 (p0) REVERT: 4 44 ASN cc_start: 0.8785 (p0) cc_final: 0.8525 (p0) REVERT: 5 68 PHE cc_start: 0.8371 (m-80) cc_final: 0.8072 (m-80) REVERT: 6 93 MET cc_start: 0.8926 (mmm) cc_final: 0.8647 (mmm) REVERT: 7 44 ASN cc_start: 0.8951 (p0) cc_final: 0.8646 (p0) REVERT: d 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8536 (p0) REVERT: f 44 ASN cc_start: 0.8963 (p0) cc_final: 0.8734 (p0) REVERT: i 31 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8609 (mm) REVERT: k 31 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8746 (mm) REVERT: k 44 ASN cc_start: 0.8899 (p0) cc_final: 0.8623 (p0) REVERT: k 62 MET cc_start: 0.8448 (mtm) cc_final: 0.8172 (mtm) REVERT: m 44 ASN cc_start: 0.8724 (p0) cc_final: 0.8427 (p0) REVERT: o 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8548 (p0) REVERT: r 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8716 (p0) REVERT: t 44 ASN cc_start: 0.8814 (p0) cc_final: 0.8553 (p0) REVERT: v 44 ASN cc_start: 0.8756 (p0) cc_final: 0.8442 (p0) REVERT: w 73 TYR cc_start: 0.8723 (m-10) cc_final: 0.8501 (m-10) REVERT: x 44 ASN cc_start: 0.8949 (p0) cc_final: 0.8692 (p0) REVERT: z 44 ASN cc_start: 0.8974 (p0) cc_final: 0.8722 (p0) REVERT: AA 62 MET cc_start: 0.8537 (mtp) cc_final: 0.8273 (mtm) REVERT: AC 44 ASN cc_start: 0.8722 (p0) cc_final: 0.8435 (p0) REVERT: AF 95 LYS cc_start: 0.9014 (mmtt) cc_final: 0.8683 (mmtm) REVERT: AG 44 ASN cc_start: 0.8802 (p0) cc_final: 0.8568 (p0) REVERT: AG 93 MET cc_start: 0.8902 (tpp) cc_final: 0.8673 (mmm) REVERT: AI 44 ASN cc_start: 0.8825 (p0) cc_final: 0.8536 (p0) REVERT: AJ 44 ASN cc_start: 0.8924 (p0) cc_final: 0.8689 (p0) REVERT: AL 44 ASN cc_start: 0.8752 (p0) cc_final: 0.8491 (p0) REVERT: AN 44 ASN cc_start: 0.8854 (p0) cc_final: 0.8573 (p0) REVERT: AO 44 ASN cc_start: 0.8740 (p0) cc_final: 0.8437 (p0) REVERT: AP 62 MET cc_start: 0.8388 (mtm) cc_final: 0.8181 (mtm) REVERT: AR 93 MET cc_start: 0.9050 (mmm) cc_final: 0.8706 (mmm) REVERT: AS 31 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8711 (mm) REVERT: AS 62 MET cc_start: 0.8362 (mtm) cc_final: 0.8092 (mtm) REVERT: AU 44 ASN cc_start: 0.8757 (p0) cc_final: 0.8471 (p0) REVERT: AU 62 MET cc_start: 0.8448 (mtm) cc_final: 0.8017 (mtm) REVERT: AY 44 ASN cc_start: 0.8858 (p0) cc_final: 0.8632 (p0) REVERT: A1 44 ASN cc_start: 0.8666 (p0) cc_final: 0.8414 (p0) REVERT: A3 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8549 (p0) REVERT: A5 44 ASN cc_start: 0.8947 (p0) cc_final: 0.8742 (p0) REVERT: A7 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8537 (p0) REVERT: A7 62 MET cc_start: 0.8296 (mtm) cc_final: 0.7861 (mtm) REVERT: A8 44 ASN cc_start: 0.8967 (p0) cc_final: 0.8678 (p0) REVERT: A8 95 LYS cc_start: 0.8745 (mmtt) cc_final: 0.8499 (mmtm) REVERT: A9 93 MET cc_start: 0.9160 (mmm) cc_final: 0.8797 (mmm) REVERT: BC 93 MET cc_start: 0.8994 (mmt) cc_final: 0.8736 (mmm) REVERT: BD 62 MET cc_start: 0.8543 (mtm) cc_final: 0.8339 (mtm) REVERT: BF 44 ASN cc_start: 0.8890 (p0) cc_final: 0.8665 (p0) REVERT: BK 44 ASN cc_start: 0.8739 (p0) cc_final: 0.8475 (p0) REVERT: BN 44 ASN cc_start: 0.8803 (p0) cc_final: 0.8598 (p0) REVERT: BO 44 ASN cc_start: 0.9027 (p0) cc_final: 0.8734 (p0) REVERT: BR 31 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8737 (mm) REVERT: BS 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8836 (mmm) REVERT: BV 44 ASN cc_start: 0.8775 (p0) cc_final: 0.8479 (p0) REVERT: BW 44 ASN cc_start: 0.8789 (p0) cc_final: 0.8547 (p0) REVERT: BX 44 ASN cc_start: 0.8894 (p0) cc_final: 0.8588 (p0) REVERT: B0 44 ASN cc_start: 0.8892 (p0) cc_final: 0.8595 (p0) REVERT: B0 62 MET cc_start: 0.8289 (mtm) cc_final: 0.7964 (mtm) REVERT: B1 62 MET cc_start: 0.8524 (mtp) cc_final: 0.8311 (mtp) REVERT: B2 44 ASN cc_start: 0.8721 (p0) cc_final: 0.8442 (p0) REVERT: B4 44 ASN cc_start: 0.8798 (p0) cc_final: 0.8582 (p0) REVERT: B5 68 PHE cc_start: 0.8274 (m-80) cc_final: 0.8054 (m-80) REVERT: B6 44 ASN cc_start: 0.8893 (p0) cc_final: 0.8643 (p0) REVERT: B7 31 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8797 (mm) REVERT: B7 62 MET cc_start: 0.8432 (mtm) cc_final: 0.8159 (mtm) REVERT: B8 44 ASN cc_start: 0.8872 (p0) cc_final: 0.8645 (p0) REVERT: CD 44 ASN cc_start: 0.8749 (p0) cc_final: 0.8540 (p0) REVERT: CF 44 ASN cc_start: 0.8954 (p0) cc_final: 0.8702 (p0) REVERT: CH 95 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8285 (mmtt) REVERT: CI 44 ASN cc_start: 0.9027 (p0) cc_final: 0.8752 (p0) REVERT: CJ 62 MET cc_start: 0.8688 (mtp) cc_final: 0.8409 (mtm) REVERT: CK 44 ASN cc_start: 0.8835 (p0) cc_final: 0.8512 (p0) REVERT: CK 93 MET cc_start: 0.9029 (mmt) cc_final: 0.8740 (mmm) REVERT: CM 44 ASN cc_start: 0.8815 (p0) cc_final: 0.8562 (p0) REVERT: CQ 95 LYS cc_start: 0.9101 (mmtt) cc_final: 0.8770 (mmtm) REVERT: CS 95 LYS cc_start: 0.8853 (OUTLIER) cc_final: 0.8162 (mmtt) REVERT: CU 62 MET cc_start: 0.8514 (mtm) cc_final: 0.8193 (mtm) REVERT: CV 44 ASN cc_start: 0.8944 (p0) cc_final: 0.8679 (p0) REVERT: CX 44 ASN cc_start: 0.8859 (p0) cc_final: 0.8632 (p0) REVERT: CY 31 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8498 (mm) REVERT: CY 44 ASN cc_start: 0.8884 (p0) cc_final: 0.8645 (p0) REVERT: CZ 44 ASN cc_start: 0.8926 (p0) cc_final: 0.8635 (p0) REVERT: C0 62 MET cc_start: 0.8493 (mtm) cc_final: 0.8277 (mtm) REVERT: C2 44 ASN cc_start: 0.8929 (p0) cc_final: 0.8713 (p0) REVERT: C4 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8651 (p0) REVERT: C5 62 MET cc_start: 0.8276 (mtm) cc_final: 0.7863 (mtm) REVERT: C6 73 TYR cc_start: 0.8828 (m-10) cc_final: 0.8594 (m-10) REVERT: C7 31 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8842 (mm) REVERT: C7 62 MET cc_start: 0.8420 (mmp) cc_final: 0.8169 (mtm) REVERT: C8 62 MET cc_start: 0.8638 (mtm) cc_final: 0.8395 (mtm) REVERT: C9 44 ASN cc_start: 0.8815 (p0) cc_final: 0.8506 (p0) REVERT: DC 31 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8738 (mm) REVERT: DC 44 ASN cc_start: 0.9024 (p0) cc_final: 0.8746 (p0) REVERT: DE 93 MET cc_start: 0.9126 (mmm) cc_final: 0.8857 (mmm) REVERT: DF 44 ASN cc_start: 0.8881 (p0) cc_final: 0.8591 (p0) REVERT: DF 93 MET cc_start: 0.9006 (tpp) cc_final: 0.8751 (mmm) REVERT: DH 44 ASN cc_start: 0.8983 (p0) cc_final: 0.8741 (p0) REVERT: DI 62 MET cc_start: 0.8563 (mtp) cc_final: 0.8344 (mtm) REVERT: DL 95 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.8029 (mmtt) REVERT: DR 44 ASN cc_start: 0.8697 (p0) cc_final: 0.8428 (p0) REVERT: DU 44 ASN cc_start: 0.9057 (p0) cc_final: 0.8772 (p0) REVERT: DV 44 ASN cc_start: 0.8887 (p0) cc_final: 0.8627 (p0) REVERT: DV 93 MET cc_start: 0.9090 (mmm) cc_final: 0.8811 (mmm) REVERT: DX 44 ASN cc_start: 0.8856 (p0) cc_final: 0.8617 (p0) REVERT: DX 93 MET cc_start: 0.9026 (mmm) cc_final: 0.8736 (mmm) REVERT: DY 44 ASN cc_start: 0.9059 (p0) cc_final: 0.8722 (p0) REVERT: DZ 44 ASN cc_start: 0.8916 (p0) cc_final: 0.8613 (p0) REVERT: DZ 68 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.7877 (t80) REVERT: D0 31 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.8910 (mm) REVERT: D1 68 PHE cc_start: 0.8258 (OUTLIER) cc_final: 0.7906 (t80) REVERT: D2 44 ASN cc_start: 0.8898 (p0) cc_final: 0.8643 (p0) REVERT: D3 44 ASN cc_start: 0.9058 (p0) cc_final: 0.8780 (p0) REVERT: D3 68 PHE cc_start: 0.8273 (OUTLIER) cc_final: 0.7810 (t80) REVERT: D3 93 MET cc_start: 0.9046 (mmm) cc_final: 0.8661 (mmm) outliers start: 498 outliers final: 121 residues processed: 2647 average time/residue: 1.0663 time to fit residues: 5055.0560 Evaluate side-chains 2268 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 2130 time to evaluate : 10.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 31 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain R residue 67 SER Chi-restraints excluded: chain R residue 95 LYS Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain h residue 95 LYS Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 67 SER Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 31 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain v residue 95 LYS Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AL residue 31 LEU Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AZ residue 31 LEU Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A1 residue 31 LEU Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A2 residue 31 LEU Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 31 LEU Chi-restraints excluded: chain A4 residue 44 ASN Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BE residue 93 MET Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BJ residue 31 LEU Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BL residue 44 ASN Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BS residue 44 ASN Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BU residue 93 MET Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B9 residue 31 LEU Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 31 LEU Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CC residue 44 ASN Chi-restraints excluded: chain CH residue 31 LEU Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CR residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CU residue 67 SER Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CW residue 31 LEU Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 31 LEU Chi-restraints excluded: chain CZ residue 95 LYS Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 5 THR Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C1 residue 44 ASN Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain DZ residue 68 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 7.9990 chunk 1566 optimal weight: 10.0000 chunk 343 optimal weight: 0.9990 chunk 1021 optimal weight: 30.0000 chunk 429 optimal weight: 1.9990 chunk 1741 optimal weight: 0.9990 chunk 1445 optimal weight: 9.9990 chunk 806 optimal weight: 10.0000 chunk 144 optimal weight: 0.0570 chunk 576 optimal weight: 0.0070 chunk 914 optimal weight: 0.9980 overall best weight: 0.6120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN E 44 ASN I 44 ASN J 44 ASN L 44 ASN S 44 ASN U 44 ASN Z 44 ASN 1 44 ASN 3 44 ASN 6 44 ASN 8 44 ASN b 44 ASN c 44 ASN h 44 ASN j 44 ASN l 44 ASN q 44 ASN s 44 ASN u 44 ASN AB 44 ASN AD 44 ASN AE 44 ASN AK 44 ASN AM 44 ASN AP 44 ASN AR 44 ASN AT 44 ASN AV 44 ASN AW 44 ASN AX 44 ASN A0 44 ASN A2 44 ASN A9 44 ASN BB 44 ASN A 44 ASN BD 44 ASN BH 44 ASN BJ 44 ASN BM 44 ASN BU 44 ASN BZ 44 ASN B1 44 ASN B3 44 ASN CA 44 ASN CB 44 ASN CH 44 ASN CJ 44 ASN CL 44 ASN CQ 44 ASN CS 44 ASN CT 44 ASN C3 44 ASN C8 44 ASN DA 44 ASN DD 44 ASN DG 44 ASN DJ 44 ASN DL 44 ASN DM 44 ASN DQ 44 ASN DS 44 ASN D1 44 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8619 moved from start: 0.2807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 140200 Z= 0.232 Angle : 0.659 10.781 191800 Z= 0.340 Chirality : 0.041 0.221 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.823 14.231 19000 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 9.21 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.95 % Favored : 94.04 % Rotamer: Outliers : 2.57 % Allowed : 26.45 % Favored : 70.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.53 (0.06), residues: 18400 helix: 3.29 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.52 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS o 56 PHE 0.020 0.001 PHEC6 66 TYR 0.008 0.000 TYRCZ 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 2889 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 2503 time to evaluate : 10.965 Fit side-chains REVERT: B 44 ASN cc_start: 0.8949 (p0) cc_final: 0.8627 (p0) REVERT: B 93 MET cc_start: 0.8941 (mmm) cc_final: 0.8645 (mmm) REVERT: B 95 LYS cc_start: 0.8874 (mmtt) cc_final: 0.7683 (tmtt) REVERT: C 95 LYS cc_start: 0.8730 (mmtt) cc_final: 0.7428 (tmtt) REVERT: D 44 ASN cc_start: 0.8795 (p0) cc_final: 0.8582 (p0) REVERT: D 62 MET cc_start: 0.8316 (mtm) cc_final: 0.7973 (mtm) REVERT: D 95 LYS cc_start: 0.8720 (mmtt) cc_final: 0.7305 (tmtt) REVERT: E 91 ILE cc_start: 0.8812 (mt) cc_final: 0.8396 (mt) REVERT: E 95 LYS cc_start: 0.8911 (mmtt) cc_final: 0.7871 (tmtt) REVERT: F 44 ASN cc_start: 0.8862 (p0) cc_final: 0.8581 (p0) REVERT: F 95 LYS cc_start: 0.8577 (mmtt) cc_final: 0.7546 (tmtt) REVERT: G 44 ASN cc_start: 0.8758 (p0) cc_final: 0.8558 (p0) REVERT: G 95 LYS cc_start: 0.8988 (mmtt) cc_final: 0.7847 (tmtt) REVERT: H 44 ASN cc_start: 0.8956 (p0) cc_final: 0.8691 (p0) REVERT: H 95 LYS cc_start: 0.8818 (mmtt) cc_final: 0.7210 (tmtt) REVERT: I 68 PHE cc_start: 0.8358 (m-80) cc_final: 0.8130 (m-80) REVERT: N 93 MET cc_start: 0.8967 (mmm) cc_final: 0.8712 (mmm) REVERT: O 44 ASN cc_start: 0.8797 (p0) cc_final: 0.8588 (p0) REVERT: Q 44 ASN cc_start: 0.8783 (p0) cc_final: 0.8545 (p0) REVERT: R 95 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8162 (mmtm) REVERT: S 95 LYS cc_start: 0.8779 (OUTLIER) cc_final: 0.8000 (mmpt) REVERT: T 62 MET cc_start: 0.8548 (mtp) cc_final: 0.8343 (mtm) REVERT: V 44 ASN cc_start: 0.8899 (p0) cc_final: 0.8638 (p0) REVERT: V 95 LYS cc_start: 0.8779 (OUTLIER) cc_final: 0.7988 (mmtt) REVERT: X 44 ASN cc_start: 0.8815 (p0) cc_final: 0.8557 (p0) REVERT: Y 73 TYR cc_start: 0.8719 (m-10) cc_final: 0.8515 (m-10) REVERT: Z 54 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8937 (mm) REVERT: 0 44 ASN cc_start: 0.8783 (p0) cc_final: 0.8549 (p0) REVERT: 2 44 ASN cc_start: 0.8789 (p0) cc_final: 0.8573 (p0) REVERT: 2 95 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8036 (mmtt) REVERT: 4 44 ASN cc_start: 0.8842 (p0) cc_final: 0.8581 (p0) REVERT: 5 68 PHE cc_start: 0.8283 (m-80) cc_final: 0.8006 (m-80) REVERT: 7 44 ASN cc_start: 0.8881 (p0) cc_final: 0.8579 (p0) REVERT: d 44 ASN cc_start: 0.8738 (p0) cc_final: 0.8513 (p0) REVERT: e 91 ILE cc_start: 0.8965 (mt) cc_final: 0.8617 (mt) REVERT: f 44 ASN cc_start: 0.8929 (p0) cc_final: 0.8615 (p0) REVERT: g 31 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8621 (mm) REVERT: k 44 ASN cc_start: 0.8813 (p0) cc_final: 0.8544 (p0) REVERT: k 62 MET cc_start: 0.8367 (mtm) cc_final: 0.8055 (mtm) REVERT: m 44 ASN cc_start: 0.8786 (p0) cc_final: 0.8453 (p0) REVERT: n 31 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8802 (mm) REVERT: n 68 PHE cc_start: 0.8249 (m-80) cc_final: 0.8006 (t80) REVERT: n 91 ILE cc_start: 0.8886 (mt) cc_final: 0.8660 (mt) REVERT: o 44 ASN cc_start: 0.8731 (p0) cc_final: 0.8482 (p0) REVERT: s 44 ASN cc_start: 0.8823 (OUTLIER) cc_final: 0.8507 (t0) REVERT: t 44 ASN cc_start: 0.8816 (p0) cc_final: 0.8555 (p0) REVERT: v 44 ASN cc_start: 0.8693 (p0) cc_final: 0.8376 (p0) REVERT: w 91 ILE cc_start: 0.8947 (mt) cc_final: 0.8712 (mt) REVERT: x 44 ASN cc_start: 0.8839 (p0) cc_final: 0.8595 (p0) REVERT: z 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8689 (p0) REVERT: AC 44 ASN cc_start: 0.8703 (p0) cc_final: 0.8447 (p0) REVERT: AD 95 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8532 (mmtt) REVERT: AG 44 ASN cc_start: 0.8716 (p0) cc_final: 0.8487 (p0) REVERT: AG 93 MET cc_start: 0.8981 (tpp) cc_final: 0.8648 (mmm) REVERT: AH 68 PHE cc_start: 0.7954 (m-80) cc_final: 0.7730 (m-80) REVERT: AI 44 ASN cc_start: 0.8773 (p0) cc_final: 0.8497 (p0) REVERT: AJ 44 ASN cc_start: 0.8857 (p0) cc_final: 0.8610 (p0) REVERT: AL 44 ASN cc_start: 0.8675 (p0) cc_final: 0.8431 (p0) REVERT: AN 44 ASN cc_start: 0.8814 (p0) cc_final: 0.8524 (p0) REVERT: AO 44 ASN cc_start: 0.8703 (p0) cc_final: 0.8420 (p0) REVERT: AR 93 MET cc_start: 0.8993 (mmm) cc_final: 0.8695 (mmm) REVERT: AU 44 ASN cc_start: 0.8778 (p0) cc_final: 0.8490 (p0) REVERT: AY 44 ASN cc_start: 0.8927 (p0) cc_final: 0.8723 (p0) REVERT: A1 95 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.7888 (mmtt) REVERT: A3 44 ASN cc_start: 0.8738 (p0) cc_final: 0.8478 (p0) REVERT: A7 44 ASN cc_start: 0.8907 (p0) cc_final: 0.8665 (p0) REVERT: A8 44 ASN cc_start: 0.8907 (p0) cc_final: 0.8610 (p0) REVERT: BB 31 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8589 (mm) REVERT: BC 31 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8762 (mm) REVERT: BC 93 MET cc_start: 0.8933 (mmt) cc_final: 0.8708 (mmm) REVERT: BD 62 MET cc_start: 0.8488 (mtm) cc_final: 0.8222 (mtm) REVERT: BF 44 ASN cc_start: 0.8893 (p0) cc_final: 0.8616 (p0) REVERT: BG 93 MET cc_start: 0.8958 (mmm) cc_final: 0.8659 (mmm) REVERT: BK 44 ASN cc_start: 0.8858 (p0) cc_final: 0.8578 (p0) REVERT: BN 44 ASN cc_start: 0.8759 (p0) cc_final: 0.8556 (p0) REVERT: BO 44 ASN cc_start: 0.8953 (p0) cc_final: 0.8713 (p0) REVERT: BQ 31 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8789 (mm) REVERT: BV 44 ASN cc_start: 0.8670 (p0) cc_final: 0.8418 (p0) REVERT: BW 44 ASN cc_start: 0.8933 (p0) cc_final: 0.8700 (p0) REVERT: BX 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8532 (p0) REVERT: BY 95 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8070 (mmtt) REVERT: B0 44 ASN cc_start: 0.8840 (p0) cc_final: 0.8572 (p0) REVERT: B2 44 ASN cc_start: 0.8644 (p0) cc_final: 0.8366 (p0) REVERT: B4 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8693 (p0) REVERT: B6 44 ASN cc_start: 0.8820 (p0) cc_final: 0.8572 (p0) REVERT: B7 62 MET cc_start: 0.8420 (mtm) cc_final: 0.8169 (mtm) REVERT: B8 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8632 (p0) REVERT: B8 62 MET cc_start: 0.8461 (mtp) cc_final: 0.8095 (mtm) REVERT: CD 5 THR cc_start: 0.7474 (p) cc_final: 0.7205 (t) REVERT: CD 93 MET cc_start: 0.8911 (mmt) cc_final: 0.8456 (tmm) REVERT: CH 95 LYS cc_start: 0.8951 (OUTLIER) cc_final: 0.8127 (mmtt) REVERT: CI 31 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8821 (mm) REVERT: CI 44 ASN cc_start: 0.8969 (p0) cc_final: 0.8713 (p0) REVERT: CK 44 ASN cc_start: 0.8781 (p0) cc_final: 0.8497 (p0) REVERT: CK 93 MET cc_start: 0.9050 (mmt) cc_final: 0.8822 (mmm) REVERT: CL 31 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8736 (mm) REVERT: CM 44 ASN cc_start: 0.8903 (p0) cc_final: 0.8638 (p0) REVERT: CQ 95 LYS cc_start: 0.9027 (mmtt) cc_final: 0.8717 (mmtm) REVERT: CS 95 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.7939 (mmtt) REVERT: CV 44 ASN cc_start: 0.8867 (p0) cc_final: 0.8638 (p0) REVERT: CX 44 ASN cc_start: 0.8919 (p0) cc_final: 0.8681 (p0) REVERT: CY 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8610 (p0) REVERT: CZ 44 ASN cc_start: 0.8885 (p0) cc_final: 0.8603 (p0) REVERT: C0 62 MET cc_start: 0.8482 (mtm) cc_final: 0.8184 (mtm) REVERT: C4 44 ASN cc_start: 0.8763 (p0) cc_final: 0.8503 (p0) REVERT: C5 62 MET cc_start: 0.8310 (mtm) cc_final: 0.7917 (mtm) REVERT: C5 68 PHE cc_start: 0.8216 (m-80) cc_final: 0.7982 (t80) REVERT: C7 62 MET cc_start: 0.8416 (mmp) cc_final: 0.8070 (mtm) REVERT: C9 44 ASN cc_start: 0.8745 (p0) cc_final: 0.8453 (p0) REVERT: DC 44 ASN cc_start: 0.8997 (p0) cc_final: 0.8738 (p0) REVERT: DE 93 MET cc_start: 0.9062 (mmm) cc_final: 0.8818 (mmm) REVERT: DF 44 ASN cc_start: 0.8901 (p0) cc_final: 0.8589 (p0) REVERT: DH 44 ASN cc_start: 0.8907 (p0) cc_final: 0.8660 (p0) REVERT: DI 62 MET cc_start: 0.8534 (mtp) cc_final: 0.8326 (mtm) REVERT: DJ 62 MET cc_start: 0.8624 (mmp) cc_final: 0.8405 (mtm) REVERT: DL 31 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8852 (mm) REVERT: DL 95 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.7842 (mmtt) REVERT: DN 68 PHE cc_start: 0.8208 (m-80) cc_final: 0.8003 (t80) REVERT: DQ 31 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8656 (mm) REVERT: DR 44 ASN cc_start: 0.8649 (p0) cc_final: 0.8416 (p0) REVERT: DS 62 MET cc_start: 0.8492 (mtm) cc_final: 0.8186 (mtm) REVERT: DU 31 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8800 (mm) REVERT: DU 44 ASN cc_start: 0.9017 (p0) cc_final: 0.8742 (p0) REVERT: DV 44 ASN cc_start: 0.8750 (p0) cc_final: 0.8496 (p0) REVERT: DX 44 ASN cc_start: 0.8873 (p0) cc_final: 0.8640 (p0) REVERT: DX 93 MET cc_start: 0.9032 (mmm) cc_final: 0.8789 (mmm) REVERT: DY 44 ASN cc_start: 0.9011 (p0) cc_final: 0.8695 (p0) REVERT: DZ 44 ASN cc_start: 0.8873 (p0) cc_final: 0.8573 (p0) REVERT: DZ 68 PHE cc_start: 0.8262 (OUTLIER) cc_final: 0.7819 (t80) REVERT: D0 31 LEU cc_start: 0.9227 (OUTLIER) cc_final: 0.8939 (mm) REVERT: D1 68 PHE cc_start: 0.8135 (OUTLIER) cc_final: 0.7881 (t80) REVERT: D2 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8572 (p0) REVERT: D3 44 ASN cc_start: 0.8998 (p0) cc_final: 0.8724 (p0) REVERT: D3 68 PHE cc_start: 0.8208 (OUTLIER) cc_final: 0.7814 (t80) REVERT: D3 93 MET cc_start: 0.9057 (mmm) cc_final: 0.8799 (mmm) outliers start: 386 outliers final: 49 residues processed: 2789 average time/residue: 1.1064 time to fit residues: 5552.9776 Evaluate side-chains 2311 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 2237 time to evaluate : 11.086 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain L residue 44 ASN Chi-restraints excluded: chain R residue 95 LYS Chi-restraints excluded: chain S residue 44 ASN Chi-restraints excluded: chain S residue 95 LYS Chi-restraints excluded: chain U residue 44 ASN Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 2 residue 95 LYS Chi-restraints excluded: chain 8 residue 44 ASN Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain n residue 31 LEU Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain v residue 95 LYS Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain AJ residue 89 ILE Chi-restraints excluded: chain AP residue 44 ASN Chi-restraints excluded: chain AS residue 95 LYS Chi-restraints excluded: chain AW residue 40 SER Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain A1 residue 95 LYS Chi-restraints excluded: chain A4 residue 54 LEU Chi-restraints excluded: chain A4 residue 64 SER Chi-restraints excluded: chain A4 residue 73 TYR Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain BD residue 44 ASN Chi-restraints excluded: chain BF residue 54 LEU Chi-restraints excluded: chain BH residue 44 ASN Chi-restraints excluded: chain BJ residue 44 ASN Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain BZ residue 44 ASN Chi-restraints excluded: chain B0 residue 31 LEU Chi-restraints excluded: chain B1 residue 73 TYR Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B9 residue 31 LEU Chi-restraints excluded: chain CA residue 44 ASN Chi-restraints excluded: chain CB residue 44 ASN Chi-restraints excluded: chain CH residue 44 ASN Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CZ residue 95 LYS Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DL residue 31 LEU Chi-restraints excluded: chain DL residue 44 ASN Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DU residue 31 LEU Chi-restraints excluded: chain DX residue 68 PHE Chi-restraints excluded: chain DZ residue 68 PHE Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 68 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 7.9990 chunk 196 optimal weight: 3.9990 chunk 992 optimal weight: 5.9990 chunk 1271 optimal weight: 0.9990 chunk 985 optimal weight: 0.0670 chunk 1466 optimal weight: 5.9990 chunk 972 optimal weight: 0.9980 chunk 1734 optimal weight: 0.9990 chunk 1085 optimal weight: 9.9990 chunk 1057 optimal weight: 7.9990 chunk 800 optimal weight: 0.9990 overall best weight: 0.8124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN E 44 ASN J 44 ASN K 44 ASN Z 44 ASN 8 44 ASN a 44 ASN c 44 ASN h 44 ASN j 44 ASN q 44 ASN r 44 ASN s 44 ASN AB 44 ASN AE 44 ASN AK 44 ASN AM 44 ASN AP 44 ASN AR 44 ASN AT 44 ASN A0 44 ASN A5 44 ASN BB 44 ASN A 44 ASN BH 44 ASN BM 44 ASN BQ 44 ASN BT 44 ASN BZ 44 ASN B3 44 ASN CD 44 ASN CH 44 ASN CJ 44 ASN CL 44 ASN CQ 44 ASN CS 44 ASN C1 44 ASN C2 44 ASN C3 44 ASN C6 44 ASN C8 44 ASN DA 44 ASN DD 44 ASN DJ 44 ASN DM 44 ASN DS 44 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.2995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 140200 Z= 0.237 Angle : 0.661 9.749 191800 Z= 0.338 Chirality : 0.041 0.259 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.759 14.655 19000 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.80 % Favored : 94.17 % Rotamer: Outliers : 2.76 % Allowed : 27.11 % Favored : 70.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.54 (0.06), residues: 18400 helix: 3.31 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.66 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISCT 56 PHE 0.017 0.001 PHE y 66 TYR 0.010 0.000 TYRCZ 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 2749 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 2335 time to evaluate : 11.549 Fit side-chains REVERT: B 44 ASN cc_start: 0.8945 (p0) cc_final: 0.8629 (p0) REVERT: B 93 MET cc_start: 0.8995 (mmm) cc_final: 0.8776 (mmm) REVERT: B 95 LYS cc_start: 0.8739 (mmtt) cc_final: 0.7511 (tmtt) REVERT: C 95 LYS cc_start: 0.8634 (mmtt) cc_final: 0.7367 (tmtt) REVERT: D 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8574 (p0) REVERT: D 62 MET cc_start: 0.8292 (mtm) cc_final: 0.8040 (mtm) REVERT: D 95 LYS cc_start: 0.8625 (mmtt) cc_final: 0.7250 (tmtt) REVERT: E 91 ILE cc_start: 0.8664 (mt) cc_final: 0.8229 (mt) REVERT: E 95 LYS cc_start: 0.8867 (mmtt) cc_final: 0.7800 (tmtt) REVERT: F 44 ASN cc_start: 0.8835 (p0) cc_final: 0.8582 (p0) REVERT: F 95 LYS cc_start: 0.8550 (mmtt) cc_final: 0.7264 (tmtt) REVERT: G 95 LYS cc_start: 0.8929 (mmtt) cc_final: 0.7801 (tmtt) REVERT: H 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8658 (p0) REVERT: H 95 LYS cc_start: 0.8713 (mmtt) cc_final: 0.7244 (tmtt) REVERT: I 68 PHE cc_start: 0.8256 (m-80) cc_final: 0.8043 (m-80) REVERT: O 44 ASN cc_start: 0.8760 (p0) cc_final: 0.8522 (p0) REVERT: Q 44 ASN cc_start: 0.8812 (p0) cc_final: 0.8586 (p0) REVERT: S 95 LYS cc_start: 0.8671 (OUTLIER) cc_final: 0.7915 (mmpt) REVERT: V 44 ASN cc_start: 0.8877 (p0) cc_final: 0.8619 (p0) REVERT: V 95 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.7911 (mmtt) REVERT: X 44 ASN cc_start: 0.8808 (p0) cc_final: 0.8563 (p0) REVERT: Z 54 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8917 (mm) REVERT: 0 44 ASN cc_start: 0.8764 (p0) cc_final: 0.8527 (p0) REVERT: 0 62 MET cc_start: 0.8205 (mtp) cc_final: 0.7982 (mtm) REVERT: 2 44 ASN cc_start: 0.8752 (p0) cc_final: 0.8547 (p0) REVERT: 2 95 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.7983 (mmtt) REVERT: 4 44 ASN cc_start: 0.8817 (p0) cc_final: 0.8560 (p0) REVERT: 5 31 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8895 (mm) REVERT: 5 68 PHE cc_start: 0.8310 (m-80) cc_final: 0.8032 (m-80) REVERT: 7 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8561 (p0) REVERT: a 44 ASN cc_start: 0.8706 (OUTLIER) cc_final: 0.8469 (t0) REVERT: d 44 ASN cc_start: 0.8702 (p0) cc_final: 0.8483 (p0) REVERT: e 91 ILE cc_start: 0.8907 (mt) cc_final: 0.8542 (mt) REVERT: f 44 ASN cc_start: 0.8873 (p0) cc_final: 0.8566 (p0) REVERT: g 31 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8697 (mm) REVERT: h 44 ASN cc_start: 0.8804 (OUTLIER) cc_final: 0.8533 (t0) REVERT: j 44 ASN cc_start: 0.8872 (OUTLIER) cc_final: 0.8576 (t0) REVERT: k 44 ASN cc_start: 0.8794 (p0) cc_final: 0.8535 (p0) REVERT: k 62 MET cc_start: 0.8371 (mtm) cc_final: 0.8055 (mtm) REVERT: m 44 ASN cc_start: 0.8835 (p0) cc_final: 0.8540 (p0) REVERT: n 31 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8786 (mm) REVERT: n 68 PHE cc_start: 0.8227 (m-80) cc_final: 0.7928 (t80) REVERT: n 91 ILE cc_start: 0.8828 (mt) cc_final: 0.8600 (mt) REVERT: o 44 ASN cc_start: 0.8735 (p0) cc_final: 0.8512 (p0) REVERT: s 44 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8466 (t0) REVERT: t 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8593 (p0) REVERT: t 95 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.7939 (mmtt) REVERT: v 44 ASN cc_start: 0.8688 (p0) cc_final: 0.8390 (p0) REVERT: w 91 ILE cc_start: 0.8927 (mt) cc_final: 0.8580 (mt) REVERT: x 44 ASN cc_start: 0.8829 (p0) cc_final: 0.8611 (p0) REVERT: z 44 ASN cc_start: 0.8878 (p0) cc_final: 0.8654 (p0) REVERT: AC 44 ASN cc_start: 0.8678 (p0) cc_final: 0.8442 (p0) REVERT: AD 31 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8690 (mm) REVERT: AG 44 ASN cc_start: 0.8701 (p0) cc_final: 0.8452 (p0) REVERT: AI 44 ASN cc_start: 0.8906 (p0) cc_final: 0.8620 (p0) REVERT: AJ 44 ASN cc_start: 0.8865 (p0) cc_final: 0.8613 (p0) REVERT: AL 44 ASN cc_start: 0.8820 (p0) cc_final: 0.8561 (p0) REVERT: AN 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8554 (p0) REVERT: AO 31 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8834 (mm) REVERT: AO 44 ASN cc_start: 0.8810 (p0) cc_final: 0.8544 (p0) REVERT: AO 62 MET cc_start: 0.8488 (mmp) cc_final: 0.8192 (mtm) REVERT: AO 91 ILE cc_start: 0.8775 (mt) cc_final: 0.8447 (mt) REVERT: AR 93 MET cc_start: 0.8979 (mmm) cc_final: 0.8710 (mmm) REVERT: AS 31 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8552 (mm) REVERT: AS 95 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8214 (mmtt) REVERT: AU 44 ASN cc_start: 0.8749 (p0) cc_final: 0.8462 (p0) REVERT: AX 68 PHE cc_start: 0.8254 (m-80) cc_final: 0.7985 (t80) REVERT: AY 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8673 (p0) REVERT: A1 95 LYS cc_start: 0.8724 (OUTLIER) cc_final: 0.7934 (mmtt) REVERT: A3 34 PHE cc_start: 0.8048 (t80) cc_final: 0.7599 (t80) REVERT: A3 44 ASN cc_start: 0.8693 (p0) cc_final: 0.8442 (p0) REVERT: A4 91 ILE cc_start: 0.8846 (mt) cc_final: 0.8533 (mt) REVERT: A6 68 PHE cc_start: 0.8126 (m-80) cc_final: 0.7889 (t80) REVERT: A7 44 ASN cc_start: 0.8892 (p0) cc_final: 0.8644 (p0) REVERT: A7 93 MET cc_start: 0.8910 (tpp) cc_final: 0.8676 (tpp) REVERT: A8 44 ASN cc_start: 0.8885 (p0) cc_final: 0.8607 (p0) REVERT: A9 44 ASN cc_start: 0.8129 (t0) cc_final: 0.7693 (p0) REVERT: BB 31 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8636 (mm) REVERT: BC 31 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8687 (mm) REVERT: BC 93 MET cc_start: 0.8946 (mmt) cc_final: 0.8713 (mmm) REVERT: BD 62 MET cc_start: 0.8510 (mtm) cc_final: 0.8258 (mtm) REVERT: BF 44 ASN cc_start: 0.8881 (p0) cc_final: 0.8625 (p0) REVERT: BG 93 MET cc_start: 0.8963 (mmm) cc_final: 0.8662 (mmm) REVERT: BK 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8658 (p0) REVERT: BN 44 ASN cc_start: 0.8765 (p0) cc_final: 0.8564 (p0) REVERT: BN 95 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8375 (mmmt) REVERT: BO 44 ASN cc_start: 0.8932 (p0) cc_final: 0.8692 (p0) REVERT: BQ 31 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8768 (mm) REVERT: BR 31 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8697 (mm) REVERT: BV 44 ASN cc_start: 0.8652 (p0) cc_final: 0.8413 (p0) REVERT: BW 44 ASN cc_start: 0.8929 (p0) cc_final: 0.8716 (p0) REVERT: BX 44 ASN cc_start: 0.8944 (p0) cc_final: 0.8674 (p0) REVERT: BY 95 LYS cc_start: 0.8731 (OUTLIER) cc_final: 0.7947 (mmtt) REVERT: B0 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8545 (p0) REVERT: B2 44 ASN cc_start: 0.8852 (p0) cc_final: 0.8571 (p0) REVERT: B4 44 ASN cc_start: 0.8909 (p0) cc_final: 0.8657 (p0) REVERT: B4 93 MET cc_start: 0.9012 (mmm) cc_final: 0.8760 (mmm) REVERT: B6 44 ASN cc_start: 0.8789 (p0) cc_final: 0.8561 (p0) REVERT: B7 68 PHE cc_start: 0.8242 (m-80) cc_final: 0.7947 (t80) REVERT: B8 31 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8647 (mm) REVERT: B8 44 ASN cc_start: 0.8757 (p0) cc_final: 0.8513 (p0) REVERT: B8 62 MET cc_start: 0.8467 (mtp) cc_final: 0.8152 (mtm) REVERT: CD 5 THR cc_start: 0.7413 (p) cc_final: 0.7170 (t) REVERT: CD 93 MET cc_start: 0.8894 (mmt) cc_final: 0.8482 (mmm) REVERT: CH 95 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8069 (mmtt) REVERT: CI 31 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8865 (mm) REVERT: CI 44 ASN cc_start: 0.8928 (p0) cc_final: 0.8680 (p0) REVERT: CK 44 ASN cc_start: 0.8774 (p0) cc_final: 0.8474 (p0) REVERT: CL 31 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8717 (mm) REVERT: CM 44 ASN cc_start: 0.8988 (p0) cc_final: 0.8710 (p0) REVERT: CP 68 PHE cc_start: 0.8118 (m-80) cc_final: 0.7876 (t80) REVERT: CQ 62 MET cc_start: 0.8626 (mmp) cc_final: 0.8398 (mmp) REVERT: CQ 95 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8653 (mmtm) REVERT: CS 95 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.7874 (mmtt) REVERT: CV 44 ASN cc_start: 0.8857 (p0) cc_final: 0.8630 (p0) REVERT: CX 44 ASN cc_start: 0.8891 (p0) cc_final: 0.8664 (p0) REVERT: CY 31 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8627 (mm) REVERT: CY 44 ASN cc_start: 0.8780 (p0) cc_final: 0.8575 (p0) REVERT: CZ 44 ASN cc_start: 0.8893 (p0) cc_final: 0.8628 (p0) REVERT: C0 62 MET cc_start: 0.8439 (mtm) cc_final: 0.8202 (mtm) REVERT: C4 44 ASN cc_start: 0.8812 (p0) cc_final: 0.8519 (p0) REVERT: C5 68 PHE cc_start: 0.8241 (m-80) cc_final: 0.7995 (t80) REVERT: C6 62 MET cc_start: 0.8321 (mtm) cc_final: 0.8100 (mtm) REVERT: C9 44 ASN cc_start: 0.8711 (p0) cc_final: 0.8425 (p0) REVERT: DC 31 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8772 (mm) REVERT: DC 44 ASN cc_start: 0.9005 (p0) cc_final: 0.8741 (p0) REVERT: DF 44 ASN cc_start: 0.8894 (p0) cc_final: 0.8600 (p0) REVERT: DH 44 ASN cc_start: 0.8884 (p0) cc_final: 0.8659 (p0) REVERT: DH 62 MET cc_start: 0.8325 (mtm) cc_final: 0.8125 (mtm) REVERT: DI 62 MET cc_start: 0.8525 (mtp) cc_final: 0.8315 (mtm) REVERT: DL 31 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8847 (mm) REVERT: DL 95 LYS cc_start: 0.8536 (OUTLIER) cc_final: 0.7803 (mmtt) REVERT: DN 68 PHE cc_start: 0.8210 (m-80) cc_final: 0.8004 (t80) REVERT: DQ 31 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8646 (mm) REVERT: DR 44 ASN cc_start: 0.8623 (p0) cc_final: 0.8385 (p0) REVERT: DS 62 MET cc_start: 0.8479 (mtm) cc_final: 0.8231 (mtm) REVERT: DU 31 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8822 (mm) REVERT: DU 44 ASN cc_start: 0.8980 (p0) cc_final: 0.8726 (p0) REVERT: DV 44 ASN cc_start: 0.8717 (p0) cc_final: 0.8472 (p0) REVERT: DV 62 MET cc_start: 0.8263 (mtp) cc_final: 0.8054 (mtm) REVERT: DX 44 ASN cc_start: 0.8841 (p0) cc_final: 0.8612 (p0) REVERT: DX 93 MET cc_start: 0.9014 (mmm) cc_final: 0.8702 (mmm) REVERT: DY 44 ASN cc_start: 0.8967 (p0) cc_final: 0.8732 (p0) REVERT: DZ 44 ASN cc_start: 0.8908 (p0) cc_final: 0.8586 (p0) REVERT: DZ 68 PHE cc_start: 0.8235 (OUTLIER) cc_final: 0.7782 (t80) REVERT: D0 31 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8913 (mm) REVERT: D1 68 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7904 (t80) REVERT: D2 44 ASN cc_start: 0.8819 (p0) cc_final: 0.8554 (p0) REVERT: D3 44 ASN cc_start: 0.8935 (p0) cc_final: 0.8701 (p0) REVERT: D3 68 PHE cc_start: 0.8211 (OUTLIER) cc_final: 0.7807 (t80) outliers start: 414 outliers final: 120 residues processed: 2669 average time/residue: 1.0761 time to fit residues: 5134.4129 Evaluate side-chains 2387 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 2229 time to evaluate : 11.084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 44 ASN Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain J residue 44 ASN Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 95 LYS Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 2 residue 95 LYS Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain h residue 44 ASN Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain n residue 31 LEU Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 31 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain v residue 95 LYS Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 73 TYR Chi-restraints excluded: chain AB residue 44 ASN Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AE residue 44 ASN Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AH residue 93 MET Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AK residue 44 ASN Chi-restraints excluded: chain AM residue 44 ASN Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AR residue 44 ASN Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 95 LYS Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A1 residue 95 LYS Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A2 residue 31 LEU Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 54 LEU Chi-restraints excluded: chain A4 residue 73 TYR Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 44 ASN Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BF residue 54 LEU Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 44 ASN Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BV residue 54 LEU Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B1 residue 73 TYR Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain B4 residue 54 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CD residue 44 ASN Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CJ residue 44 ASN Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 31 LEU Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 44 ASN Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 44 ASN Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DA residue 44 ASN Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DD residue 44 ASN Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DL residue 31 LEU Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 44 ASN Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DP residue 95 LYS Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DU residue 31 LEU Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DZ residue 68 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 68 PHE Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 0.9990 chunk 692 optimal weight: 3.9990 chunk 1036 optimal weight: 10.0000 chunk 522 optimal weight: 2.9990 chunk 340 optimal weight: 0.9990 chunk 336 optimal weight: 4.9990 chunk 1102 optimal weight: 20.0000 chunk 1181 optimal weight: 3.9990 chunk 857 optimal weight: 4.9990 chunk 161 optimal weight: 0.9990 chunk 1363 optimal weight: 5.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 44 ASN c 44 ASN e 44 ASN j 44 ASN s 44 ASN AE 44 ASN AK 44 ASN AR 44 ASN AW 44 ASN A2 44 ASN A5 44 ASN BD 44 ASN BQ 44 ASN BT 44 ASN BU 44 ASN B1 44 ASN B3 44 ASN CD 44 ASN C2 44 ASN C3 44 ASN C6 44 ASN DA 44 ASN D1 44 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8623 moved from start: 0.3030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 140200 Z= 0.252 Angle : 0.673 10.315 191800 Z= 0.342 Chirality : 0.041 0.189 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.712 15.749 19000 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.39 % Favored : 93.59 % Rotamer: Outliers : 2.31 % Allowed : 27.72 % Favored : 69.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.58 (0.06), residues: 18400 helix: 3.34 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.62 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS a 56 PHE 0.017 0.001 PHE y 66 TYR 0.012 0.001 TYRAY 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 2603 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 2257 time to evaluate : 11.125 Fit side-chains REVERT: B 44 ASN cc_start: 0.8961 (p0) cc_final: 0.8652 (p0) REVERT: B 93 MET cc_start: 0.9010 (mmm) cc_final: 0.8733 (mmm) REVERT: B 95 LYS cc_start: 0.8772 (mmtt) cc_final: 0.7539 (tmtt) REVERT: C 95 LYS cc_start: 0.8587 (mmtt) cc_final: 0.7370 (tmtt) REVERT: D 62 MET cc_start: 0.8267 (mtm) cc_final: 0.8005 (mtm) REVERT: D 95 LYS cc_start: 0.8612 (mmtt) cc_final: 0.7245 (tmtt) REVERT: E 44 ASN cc_start: 0.8769 (p0) cc_final: 0.8549 (t0) REVERT: E 95 LYS cc_start: 0.8839 (mmtt) cc_final: 0.7782 (tmtt) REVERT: F 44 ASN cc_start: 0.8834 (p0) cc_final: 0.8582 (p0) REVERT: F 95 LYS cc_start: 0.8539 (mmtt) cc_final: 0.7249 (tmtt) REVERT: G 95 LYS cc_start: 0.8912 (mmtt) cc_final: 0.7812 (tmtt) REVERT: H 44 ASN cc_start: 0.8923 (p0) cc_final: 0.8671 (p0) REVERT: H 95 LYS cc_start: 0.8657 (mmtt) cc_final: 0.7211 (tmtt) REVERT: I 31 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8778 (mm) REVERT: N 3 PHE cc_start: 0.6521 (OUTLIER) cc_final: 0.6318 (t80) REVERT: O 44 ASN cc_start: 0.8756 (p0) cc_final: 0.8529 (p0) REVERT: Q 44 ASN cc_start: 0.8816 (p0) cc_final: 0.8605 (p0) REVERT: S 95 LYS cc_start: 0.8675 (OUTLIER) cc_final: 0.7907 (mmpt) REVERT: V 44 ASN cc_start: 0.8882 (p0) cc_final: 0.8630 (p0) REVERT: V 95 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.7907 (mmtt) REVERT: X 44 ASN cc_start: 0.8795 (p0) cc_final: 0.8582 (p0) REVERT: X 62 MET cc_start: 0.8401 (mtm) cc_final: 0.8121 (mtm) REVERT: Z 31 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8717 (mm) REVERT: Z 54 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8948 (mm) REVERT: 0 44 ASN cc_start: 0.8765 (p0) cc_final: 0.8548 (p0) REVERT: 2 95 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.7997 (mmtt) REVERT: 4 44 ASN cc_start: 0.8825 (p0) cc_final: 0.8573 (p0) REVERT: 5 31 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8911 (mm) REVERT: 5 68 PHE cc_start: 0.8359 (m-80) cc_final: 0.8113 (m-80) REVERT: 7 44 ASN cc_start: 0.8905 (p0) cc_final: 0.8579 (p0) REVERT: 8 44 ASN cc_start: 0.8332 (t0) cc_final: 0.7998 (p0) REVERT: b 44 ASN cc_start: 0.8149 (t0) cc_final: 0.7726 (p0) REVERT: c 44 ASN cc_start: 0.8806 (OUTLIER) cc_final: 0.8601 (t0) REVERT: e 91 ILE cc_start: 0.8877 (mt) cc_final: 0.8488 (mt) REVERT: f 44 ASN cc_start: 0.8880 (p0) cc_final: 0.8589 (p0) REVERT: f 62 MET cc_start: 0.8186 (mtm) cc_final: 0.7977 (mtm) REVERT: g 31 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8714 (mm) REVERT: i 31 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8499 (mm) REVERT: k 44 ASN cc_start: 0.8868 (p0) cc_final: 0.8612 (p0) REVERT: k 62 MET cc_start: 0.8384 (mtm) cc_final: 0.8064 (mtm) REVERT: m 44 ASN cc_start: 0.8839 (p0) cc_final: 0.8554 (p0) REVERT: n 31 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8813 (mm) REVERT: n 68 PHE cc_start: 0.8256 (m-80) cc_final: 0.7933 (t80) REVERT: n 91 ILE cc_start: 0.8857 (mt) cc_final: 0.8628 (mt) REVERT: o 44 ASN cc_start: 0.8754 (p0) cc_final: 0.8504 (p0) REVERT: q 44 ASN cc_start: 0.8264 (t0) cc_final: 0.7773 (p0) REVERT: t 44 ASN cc_start: 0.8822 (p0) cc_final: 0.8603 (p0) REVERT: t 95 LYS cc_start: 0.8760 (OUTLIER) cc_final: 0.7928 (mmtt) REVERT: v 44 ASN cc_start: 0.8694 (p0) cc_final: 0.8405 (p0) REVERT: w 91 ILE cc_start: 0.8942 (mt) cc_final: 0.8591 (mt) REVERT: x 44 ASN cc_start: 0.8827 (p0) cc_final: 0.8613 (p0) REVERT: z 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8652 (p0) REVERT: AA 3 PHE cc_start: 0.6622 (OUTLIER) cc_final: 0.6418 (t80) REVERT: AC 44 ASN cc_start: 0.8737 (p0) cc_final: 0.8498 (p0) REVERT: AD 31 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8689 (mm) REVERT: AD 62 MET cc_start: 0.8435 (mtm) cc_final: 0.8212 (mtm) REVERT: AG 44 ASN cc_start: 0.8724 (p0) cc_final: 0.8457 (p0) REVERT: AI 44 ASN cc_start: 0.8942 (p0) cc_final: 0.8704 (p0) REVERT: AJ 44 ASN cc_start: 0.8863 (p0) cc_final: 0.8597 (p0) REVERT: AL 44 ASN cc_start: 0.8826 (p0) cc_final: 0.8571 (p0) REVERT: AM 44 ASN cc_start: 0.8805 (p0) cc_final: 0.8488 (t0) REVERT: AN 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8674 (p0) REVERT: AO 3 PHE cc_start: 0.6890 (OUTLIER) cc_final: 0.6261 (t80) REVERT: AO 31 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8859 (mm) REVERT: AO 44 ASN cc_start: 0.8839 (p0) cc_final: 0.8586 (p0) REVERT: AO 62 MET cc_start: 0.8434 (mmp) cc_final: 0.8201 (mtm) REVERT: AP 44 ASN cc_start: 0.8163 (t0) cc_final: 0.7774 (p0) REVERT: AR 93 MET cc_start: 0.8985 (mmm) cc_final: 0.8700 (mmm) REVERT: AS 31 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8570 (mm) REVERT: AS 95 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8213 (mmtt) REVERT: AT 44 ASN cc_start: 0.8130 (t0) cc_final: 0.7660 (p0) REVERT: AU 44 ASN cc_start: 0.8744 (p0) cc_final: 0.8468 (p0) REVERT: A0 44 ASN cc_start: 0.8255 (t0) cc_final: 0.7726 (p0) REVERT: A1 95 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.7925 (mmtt) REVERT: A3 44 ASN cc_start: 0.8717 (p0) cc_final: 0.8483 (p0) REVERT: A6 3 PHE cc_start: 0.6500 (OUTLIER) cc_final: 0.5971 (t80) REVERT: A7 44 ASN cc_start: 0.8904 (p0) cc_final: 0.8665 (p0) REVERT: A7 93 MET cc_start: 0.8926 (tpp) cc_final: 0.8723 (tpp) REVERT: A8 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8664 (p0) REVERT: A9 44 ASN cc_start: 0.8120 (t0) cc_final: 0.7737 (p0) REVERT: BB 31 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8644 (mm) REVERT: BB 44 ASN cc_start: 0.8780 (p0) cc_final: 0.8503 (t0) REVERT: BC 31 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8685 (mm) REVERT: BC 93 MET cc_start: 0.8956 (mmt) cc_final: 0.8722 (mmm) REVERT: BD 62 MET cc_start: 0.8522 (mtm) cc_final: 0.8273 (mtm) REVERT: BF 44 ASN cc_start: 0.8887 (p0) cc_final: 0.8636 (p0) REVERT: BK 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8669 (p0) REVERT: BN 95 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8371 (mmmt) REVERT: BO 44 ASN cc_start: 0.8928 (p0) cc_final: 0.8687 (p0) REVERT: BQ 31 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8771 (mm) REVERT: BR 31 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8722 (mm) REVERT: BV 44 ASN cc_start: 0.8681 (p0) cc_final: 0.8457 (p0) REVERT: BW 44 ASN cc_start: 0.8933 (p0) cc_final: 0.8728 (p0) REVERT: BX 44 ASN cc_start: 0.8952 (p0) cc_final: 0.8701 (p0) REVERT: BY 95 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.7984 (mmtt) REVERT: B0 44 ASN cc_start: 0.8811 (p0) cc_final: 0.8545 (p0) REVERT: B2 44 ASN cc_start: 0.8852 (p0) cc_final: 0.8579 (p0) REVERT: B4 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8629 (p0) REVERT: B4 93 MET cc_start: 0.9002 (mmm) cc_final: 0.8730 (mmm) REVERT: B5 93 MET cc_start: 0.8984 (mmm) cc_final: 0.8755 (mmm) REVERT: B6 44 ASN cc_start: 0.8794 (p0) cc_final: 0.8571 (p0) REVERT: B7 31 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8585 (mm) REVERT: B8 31 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8648 (mm) REVERT: B8 44 ASN cc_start: 0.8756 (p0) cc_final: 0.8525 (p0) REVERT: B8 62 MET cc_start: 0.8510 (mtp) cc_final: 0.8183 (mtm) REVERT: CD 5 THR cc_start: 0.7423 (p) cc_final: 0.7198 (t) REVERT: CD 93 MET cc_start: 0.8900 (mmt) cc_final: 0.8463 (tmm) REVERT: CH 95 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8062 (mmtt) REVERT: CI 31 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8879 (mm) REVERT: CI 44 ASN cc_start: 0.8960 (p0) cc_final: 0.8717 (p0) REVERT: CK 44 ASN cc_start: 0.8775 (p0) cc_final: 0.8486 (p0) REVERT: CK 93 MET cc_start: 0.9006 (mmt) cc_final: 0.8805 (mmm) REVERT: CL 31 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8734 (mm) REVERT: CM 44 ASN cc_start: 0.9006 (p0) cc_final: 0.8734 (p0) REVERT: CP 68 PHE cc_start: 0.8076 (m-80) cc_final: 0.7844 (t80) REVERT: CQ 44 ASN cc_start: 0.8270 (t0) cc_final: 0.7725 (p0) REVERT: CS 44 ASN cc_start: 0.8359 (t0) cc_final: 0.7902 (p0) REVERT: CS 95 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.7863 (mmtt) REVERT: CT 3 PHE cc_start: 0.6835 (OUTLIER) cc_final: 0.6479 (t80) REVERT: CW 68 PHE cc_start: 0.8193 (m-80) cc_final: 0.7910 (m-80) REVERT: CX 44 ASN cc_start: 0.8880 (p0) cc_final: 0.8658 (p0) REVERT: CY 31 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8576 (mm) REVERT: CZ 44 ASN cc_start: 0.8969 (p0) cc_final: 0.8727 (p0) REVERT: C0 62 MET cc_start: 0.8461 (mtm) cc_final: 0.8240 (mtm) REVERT: C1 62 MET cc_start: 0.8525 (mtp) cc_final: 0.8213 (mtm) REVERT: C4 31 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8699 (mm) REVERT: C4 44 ASN cc_start: 0.8835 (p0) cc_final: 0.8557 (p0) REVERT: C5 93 MET cc_start: 0.8954 (tpp) cc_final: 0.8690 (mmt) REVERT: C6 31 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8730 (mm) REVERT: C6 62 MET cc_start: 0.8236 (mtm) cc_final: 0.7994 (mtm) REVERT: C7 62 MET cc_start: 0.8467 (mmp) cc_final: 0.8115 (mtm) REVERT: C8 44 ASN cc_start: 0.8349 (t0) cc_final: 0.7958 (p0) REVERT: C9 44 ASN cc_start: 0.8727 (p0) cc_final: 0.8462 (p0) REVERT: DC 31 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8783 (mm) REVERT: DC 44 ASN cc_start: 0.9003 (p0) cc_final: 0.8749 (p0) REVERT: DF 44 ASN cc_start: 0.8886 (p0) cc_final: 0.8598 (p0) REVERT: DJ 44 ASN cc_start: 0.8255 (t0) cc_final: 0.7727 (p0) REVERT: DJ 62 MET cc_start: 0.8632 (mmp) cc_final: 0.8419 (mtm) REVERT: DL 31 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8902 (mm) REVERT: DL 95 LYS cc_start: 0.8590 (OUTLIER) cc_final: 0.7841 (mmtt) REVERT: DQ 31 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8658 (mm) REVERT: DR 44 ASN cc_start: 0.8648 (p0) cc_final: 0.8418 (p0) REVERT: DS 44 ASN cc_start: 0.8193 (t0) cc_final: 0.7805 (p0) REVERT: DS 62 MET cc_start: 0.8387 (mtm) cc_final: 0.8152 (mtm) REVERT: DU 31 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8852 (mm) REVERT: DU 44 ASN cc_start: 0.8967 (p0) cc_final: 0.8725 (p0) REVERT: DV 44 ASN cc_start: 0.8722 (p0) cc_final: 0.8490 (p0) REVERT: DX 44 ASN cc_start: 0.8844 (p0) cc_final: 0.8622 (p0) REVERT: DX 68 PHE cc_start: 0.8298 (m-80) cc_final: 0.8044 (m-80) REVERT: DY 44 ASN cc_start: 0.8972 (p0) cc_final: 0.8745 (p0) REVERT: DZ 44 ASN cc_start: 0.8901 (p0) cc_final: 0.8595 (p0) REVERT: D0 31 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8941 (mm) REVERT: D1 68 PHE cc_start: 0.8289 (OUTLIER) cc_final: 0.7938 (t80) REVERT: D2 44 ASN cc_start: 0.8822 (p0) cc_final: 0.8563 (p0) REVERT: D3 44 ASN cc_start: 0.8969 (p0) cc_final: 0.8749 (p0) outliers start: 346 outliers final: 138 residues processed: 2553 average time/residue: 1.0653 time to fit residues: 4855.6147 Evaluate side-chains 2407 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 2225 time to evaluate : 11.065 ------------------------------------------------------------------------------- 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 71 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 31 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain N residue 3 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 95 LYS Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain V residue 95 LYS Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 2 residue 95 LYS Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain n residue 3 PHE Chi-restraints excluded: chain n residue 31 LEU Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 31 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 31 LEU Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain v residue 95 LYS Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain w residue 73 TYR Chi-restraints excluded: chain y residue 89 ILE Chi-restraints excluded: chain AA residue 3 PHE Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AC residue 95 LYS Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AH residue 3 PHE Chi-restraints excluded: chain AH residue 93 MET Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 3 PHE Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AN residue 31 LEU Chi-restraints excluded: chain AO residue 3 PHE Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AP residue 3 PHE Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 95 LYS Chi-restraints excluded: chain AT residue 5 THR Chi-restraints excluded: chain AU residue 3 PHE Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AW residue 44 ASN Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AZ residue 31 LEU Chi-restraints excluded: chain AZ residue 89 ILE Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A1 residue 95 LYS Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A2 residue 31 LEU Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A5 residue 44 ASN Chi-restraints excluded: chain A6 residue 3 PHE Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A8 residue 89 ILE Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BC residue 5 THR Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain BE residue 5 THR Chi-restraints excluded: chain BF residue 54 LEU Chi-restraints excluded: chain BG residue 3 PHE Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 95 LYS Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 76 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 95 LYS Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BT residue 44 ASN Chi-restraints excluded: chain BU residue 44 ASN Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B3 residue 44 ASN Chi-restraints excluded: chain B4 residue 54 LEU Chi-restraints excluded: chain B5 residue 5 THR Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CD residue 31 LEU Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CT residue 3 PHE Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 31 LEU Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C2 residue 44 ASN Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 95 LYS Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C4 residue 31 LEU Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DL residue 31 LEU Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DU residue 31 LEU Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 3 PHE Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 5.9990 chunk 1662 optimal weight: 5.9990 chunk 1516 optimal weight: 9.9990 chunk 1616 optimal weight: 9.9990 chunk 1661 optimal weight: 0.1980 chunk 973 optimal weight: 3.9990 chunk 704 optimal weight: 0.9990 chunk 1269 optimal weight: 7.9990 chunk 496 optimal weight: 9.9990 chunk 1460 optimal weight: 4.9990 chunk 1529 optimal weight: 8.9990 overall best weight: 3.2388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 44 ASN 2 44 ASN c 44 ASN d 44 ASN u 44 ASN AD 44 ASN AM 44 ASN AW 44 ASN AY 44 ASN A5 44 ASN BB 44 ASN B3 44 ASN CJ 44 ASN CV 44 ASN C2 44 ASN C3 44 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.2963 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= 0.288 Angle : 0.700 11.130 191800 Z= 0.356 Chirality : 0.042 0.162 25200 Planarity : 0.006 0.044 23000 Dihedral : 3.703 17.051 19000 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 9.53 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.30 % Favored : 93.62 % Rotamer: Outliers : 1.99 % Allowed : 27.95 % Favored : 70.05 % 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: 3.66 (0.07), residues: 18400 helix: 3.38 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.50 (0.11), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISCJ 56 PHE 0.020 0.002 PHEBR 66 TYR 0.015 0.001 TYR R 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 2521 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 2222 time to evaluate : 11.234 Fit side-chains REVERT: B 44 ASN cc_start: 0.8974 (p0) cc_final: 0.8681 (p0) REVERT: B 95 LYS cc_start: 0.8828 (mmtt) cc_final: 0.7589 (tmtt) REVERT: C 95 LYS cc_start: 0.8820 (mmtt) cc_final: 0.7534 (tmtt) REVERT: D 62 MET cc_start: 0.8292 (mtm) cc_final: 0.8053 (mtm) REVERT: D 95 LYS cc_start: 0.8683 (mmtt) cc_final: 0.7316 (tmtt) REVERT: E 3 PHE cc_start: 0.6652 (OUTLIER) cc_final: 0.6362 (t80) REVERT: E 95 LYS cc_start: 0.8764 (mmtt) cc_final: 0.7635 (tmtt) REVERT: F 44 ASN cc_start: 0.8881 (p0) cc_final: 0.8651 (p0) REVERT: F 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.7609 (tmtt) REVERT: G 95 LYS cc_start: 0.8968 (mmtt) cc_final: 0.7866 (tmtt) REVERT: H 44 ASN cc_start: 0.8951 (p0) cc_final: 0.8746 (p0) REVERT: H 95 LYS cc_start: 0.8711 (mmtt) cc_final: 0.7117 (tmtt) REVERT: I 31 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8796 (mm) REVERT: J 44 ASN cc_start: 0.8127 (t0) cc_final: 0.7770 (p0) REVERT: O 44 ASN cc_start: 0.8797 (p0) cc_final: 0.8584 (p0) REVERT: S 95 LYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8009 (mmpt) REVERT: V 44 ASN cc_start: 0.8934 (p0) cc_final: 0.8715 (p0) REVERT: Y 3 PHE cc_start: 0.7133 (OUTLIER) cc_final: 0.6721 (t80) REVERT: Z 31 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8744 (mm) REVERT: Z 44 ASN cc_start: 0.8109 (t0) cc_final: 0.7771 (p0) REVERT: Z 54 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.8972 (mm) REVERT: 4 44 ASN cc_start: 0.8869 (p0) cc_final: 0.8630 (p0) REVERT: 5 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8913 (mm) REVERT: 5 68 PHE cc_start: 0.8380 (m-80) cc_final: 0.8172 (m-80) REVERT: 7 44 ASN cc_start: 0.8966 (p0) cc_final: 0.8658 (p0) REVERT: 8 44 ASN cc_start: 0.8269 (t0) cc_final: 0.7939 (p0) REVERT: a 44 ASN cc_start: 0.8379 (t0) cc_final: 0.8007 (p0) REVERT: b 44 ASN cc_start: 0.8074 (t0) cc_final: 0.7767 (p0) REVERT: c 44 ASN cc_start: 0.8833 (OUTLIER) cc_final: 0.8614 (t0) REVERT: d 31 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8841 (mm) REVERT: e 91 ILE cc_start: 0.8918 (mt) cc_final: 0.8561 (mt) REVERT: f 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8635 (p0) REVERT: g 31 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8723 (mm) REVERT: h 44 ASN cc_start: 0.8308 (t0) cc_final: 0.7862 (p0) REVERT: i 31 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8496 (mm) REVERT: j 44 ASN cc_start: 0.8356 (t0) cc_final: 0.8032 (p0) REVERT: k 31 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8636 (mm) REVERT: k 44 ASN cc_start: 0.8893 (p0) cc_final: 0.8657 (p0) REVERT: k 62 MET cc_start: 0.8409 (mtm) cc_final: 0.8079 (mtm) REVERT: m 44 ASN cc_start: 0.8836 (p0) cc_final: 0.8575 (p0) REVERT: n 31 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8863 (mm) REVERT: n 91 ILE cc_start: 0.8813 (mt) cc_final: 0.8588 (mt) REVERT: o 44 ASN cc_start: 0.8791 (p0) cc_final: 0.8557 (p0) REVERT: q 44 ASN cc_start: 0.8189 (t0) cc_final: 0.7803 (p0) REVERT: t 44 ASN cc_start: 0.8856 (p0) cc_final: 0.8622 (p0) REVERT: t 95 LYS cc_start: 0.8763 (OUTLIER) cc_final: 0.7923 (mmtt) REVERT: v 44 ASN cc_start: 0.8723 (p0) cc_final: 0.8458 (p0) REVERT: x 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8669 (p0) REVERT: AA 3 PHE cc_start: 0.6835 (OUTLIER) cc_final: 0.6629 (t80) REVERT: AB 44 ASN cc_start: 0.8197 (t0) cc_final: 0.7761 (p0) REVERT: AC 44 ASN cc_start: 0.8779 (p0) cc_final: 0.8572 (p0) REVERT: AD 31 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8766 (mm) REVERT: AE 44 ASN cc_start: 0.8245 (t0) cc_final: 0.7940 (p0) REVERT: AG 44 ASN cc_start: 0.8722 (p0) cc_final: 0.8503 (p0) REVERT: AI 44 ASN cc_start: 0.8943 (p0) cc_final: 0.8710 (p0) REVERT: AK 44 ASN cc_start: 0.8425 (t0) cc_final: 0.7975 (p0) REVERT: AL 44 ASN cc_start: 0.8836 (p0) cc_final: 0.8604 (p0) REVERT: AN 44 ASN cc_start: 0.8938 (p0) cc_final: 0.8721 (p0) REVERT: AO 3 PHE cc_start: 0.6787 (OUTLIER) cc_final: 0.6196 (t80) REVERT: AO 31 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8819 (mm) REVERT: AP 44 ASN cc_start: 0.8097 (t0) cc_final: 0.7839 (p0) REVERT: AR 44 ASN cc_start: 0.8278 (t0) cc_final: 0.7836 (p0) REVERT: AR 93 MET cc_start: 0.8992 (mmm) cc_final: 0.8699 (mmm) REVERT: AS 31 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8638 (mm) REVERT: AS 62 MET cc_start: 0.8414 (mtm) cc_final: 0.8163 (mtm) REVERT: AS 95 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8225 (mmtt) REVERT: AT 44 ASN cc_start: 0.7973 (t0) cc_final: 0.7699 (p0) REVERT: AU 44 ASN cc_start: 0.8801 (p0) cc_final: 0.8541 (p0) REVERT: AV 44 ASN cc_start: 0.8294 (t0) cc_final: 0.7989 (p0) REVERT: A0 44 ASN cc_start: 0.8257 (t0) cc_final: 0.7771 (p0) REVERT: A2 44 ASN cc_start: 0.8172 (t0) cc_final: 0.7924 (p0) REVERT: A4 54 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.9018 (mm) REVERT: A6 3 PHE cc_start: 0.6509 (OUTLIER) cc_final: 0.6104 (t80) REVERT: A7 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8720 (p0) REVERT: A8 44 ASN cc_start: 0.8956 (p0) cc_final: 0.8702 (p0) REVERT: A9 44 ASN cc_start: 0.8166 (t0) cc_final: 0.7935 (p0) REVERT: BB 31 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8651 (mm) REVERT: BC 31 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8790 (mm) REVERT: BC 93 MET cc_start: 0.8925 (mmt) cc_final: 0.8664 (mmm) REVERT: BD 44 ASN cc_start: 0.8208 (t0) cc_final: 0.7801 (p0) REVERT: BD 62 MET cc_start: 0.8479 (mtm) cc_final: 0.8219 (mtm) REVERT: BF 44 ASN cc_start: 0.8900 (p0) cc_final: 0.8676 (p0) REVERT: BK 44 ASN cc_start: 0.8921 (p0) cc_final: 0.8696 (p0) REVERT: BL 95 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8771 (mmtt) REVERT: BN 95 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8420 (mmmt) REVERT: BO 44 ASN cc_start: 0.8962 (p0) cc_final: 0.8743 (p0) REVERT: BQ 31 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8788 (mm) REVERT: BQ 44 ASN cc_start: 0.7922 (t0) cc_final: 0.7626 (p0) REVERT: BR 31 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8676 (mm) REVERT: BV 44 ASN cc_start: 0.8719 (p0) cc_final: 0.8516 (p0) REVERT: BX 44 ASN cc_start: 0.8958 (p0) cc_final: 0.8734 (p0) REVERT: BY 95 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8112 (mmtt) REVERT: B0 44 ASN cc_start: 0.8833 (p0) cc_final: 0.8574 (p0) REVERT: B1 44 ASN cc_start: 0.8189 (t0) cc_final: 0.7704 (p0) REVERT: B2 44 ASN cc_start: 0.8906 (p0) cc_final: 0.8647 (p0) REVERT: B4 31 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8899 (mm) REVERT: B4 44 ASN cc_start: 0.8961 (p0) cc_final: 0.8712 (p0) REVERT: B4 93 MET cc_start: 0.9001 (mmm) cc_final: 0.8743 (mmm) REVERT: B6 44 ASN cc_start: 0.8797 (p0) cc_final: 0.8578 (p0) REVERT: B7 31 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8672 (mm) REVERT: B8 31 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8689 (mm) REVERT: B8 62 MET cc_start: 0.8532 (mtp) cc_final: 0.8205 (mtm) REVERT: CH 95 LYS cc_start: 0.8990 (OUTLIER) cc_final: 0.8177 (mmtt) REVERT: CI 31 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8918 (mm) REVERT: CI 44 ASN cc_start: 0.8948 (p0) cc_final: 0.8727 (p0) REVERT: CK 44 ASN cc_start: 0.8788 (p0) cc_final: 0.8506 (p0) REVERT: CK 93 MET cc_start: 0.9036 (mmt) cc_final: 0.8830 (mmm) REVERT: CL 31 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8819 (mm) REVERT: CM 44 ASN cc_start: 0.8975 (p0) cc_final: 0.8738 (p0) REVERT: CQ 44 ASN cc_start: 0.8218 (t0) cc_final: 0.7831 (p0) REVERT: CS 44 ASN cc_start: 0.8322 (t0) cc_final: 0.7906 (p0) REVERT: CS 95 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.7953 (mmtt) REVERT: CT 3 PHE cc_start: 0.6929 (OUTLIER) cc_final: 0.6472 (t80) REVERT: CT 34 PHE cc_start: 0.8283 (t80) cc_final: 0.8046 (t80) REVERT: CY 31 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8654 (mm) REVERT: C0 62 MET cc_start: 0.8441 (mtm) cc_final: 0.8235 (mtm) REVERT: C1 62 MET cc_start: 0.8558 (mtp) cc_final: 0.8306 (mtm) REVERT: C4 31 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8734 (mm) REVERT: C4 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8657 (p0) REVERT: C5 62 MET cc_start: 0.8032 (mtm) cc_final: 0.7525 (mtm) REVERT: C6 31 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8854 (mm) REVERT: C6 62 MET cc_start: 0.8313 (mtm) cc_final: 0.8059 (mtm) REVERT: C7 31 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8862 (mm) REVERT: C7 62 MET cc_start: 0.8513 (mmp) cc_final: 0.8239 (mtm) REVERT: C9 44 ASN cc_start: 0.8772 (p0) cc_final: 0.8565 (p0) REVERT: DA 44 ASN cc_start: 0.8249 (t0) cc_final: 0.8009 (p0) REVERT: DC 31 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8697 (mm) REVERT: DC 44 ASN cc_start: 0.9032 (p0) cc_final: 0.8773 (p0) REVERT: DF 44 ASN cc_start: 0.8909 (p0) cc_final: 0.8655 (p0) REVERT: DI 62 MET cc_start: 0.8657 (mtm) cc_final: 0.8425 (mtm) REVERT: DJ 44 ASN cc_start: 0.8029 (t0) cc_final: 0.7694 (p0) REVERT: DL 31 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8979 (mm) REVERT: DL 95 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.7894 (mmtt) REVERT: DQ 31 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8712 (mm) REVERT: DR 44 ASN cc_start: 0.8704 (p0) cc_final: 0.8492 (p0) REVERT: DS 44 ASN cc_start: 0.8140 (t0) cc_final: 0.7744 (p0) REVERT: DU 31 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8901 (mm) REVERT: DV 44 ASN cc_start: 0.8753 (p0) cc_final: 0.8526 (p0) REVERT: DY 44 ASN cc_start: 0.8966 (p0) cc_final: 0.8765 (p0) REVERT: DZ 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8655 (p0) REVERT: D0 31 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8944 (mm) REVERT: D1 44 ASN cc_start: 0.8222 (t0) cc_final: 0.7778 (p0) REVERT: D2 3 PHE cc_start: 0.6774 (OUTLIER) cc_final: 0.6472 (t80) REVERT: D2 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8648 (p0) outliers start: 299 outliers final: 151 residues processed: 2486 average time/residue: 1.0730 time to fit residues: 4754.5846 Evaluate side-chains 2400 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 2202 time to evaluate : 11.002 ------------------------------------------------------------------------------- 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 71 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 44 ASN Chi-restraints excluded: chain E residue 3 PHE Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 31 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 95 LYS Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain Y residue 3 PHE Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 2 residue 3 PHE Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 71 THR Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain n residue 31 LEU Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 31 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 31 LEU Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 31 LEU Chi-restraints excluded: chain w residue 31 LEU Chi-restraints excluded: chain AA residue 3 PHE Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AD residue 44 ASN Chi-restraints excluded: chain AE residue 31 LEU Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 71 THR Chi-restraints excluded: chain AH residue 89 ILE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 31 LEU Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AM residue 44 ASN Chi-restraints excluded: chain AO residue 3 PHE Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AQ residue 89 ILE Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 95 LYS Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AW residue 40 SER Chi-restraints excluded: chain AY residue 3 PHE Chi-restraints excluded: chain AY residue 44 ASN Chi-restraints excluded: chain AZ residue 31 LEU Chi-restraints excluded: chain AZ residue 89 ILE Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A4 residue 31 LEU Chi-restraints excluded: chain A4 residue 54 LEU Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A6 residue 3 PHE Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain A8 residue 89 ILE Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 44 ASN Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain A residue 31 LEU Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 89 ILE Chi-restraints excluded: chain BP residue 95 LYS Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BQ residue 76 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BR residue 95 LYS Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BV residue 31 LEU Chi-restraints excluded: chain BV residue 54 LEU Chi-restraints excluded: chain BW residue 31 LEU Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B4 residue 31 LEU Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 31 LEU Chi-restraints excluded: chain CB residue 5 THR Chi-restraints excluded: chain CC residue 5 THR Chi-restraints excluded: chain CD residue 31 LEU Chi-restraints excluded: chain CG residue 89 ILE Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CI residue 31 LEU Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CJ residue 44 ASN Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CM residue 3 PHE Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CT residue 3 PHE Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CV residue 44 ASN Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 31 LEU Chi-restraints excluded: chain CY residue 40 SER Chi-restraints excluded: chain CY residue 89 ILE Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C3 residue 44 ASN Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C4 residue 31 LEU Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 31 LEU Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C7 residue 31 LEU Chi-restraints excluded: chain C7 residue 89 ILE Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DD residue 76 LEU Chi-restraints excluded: chain DE residue 31 LEU Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DG residue 89 ILE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DI residue 31 LEU Chi-restraints excluded: chain DL residue 31 LEU Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 31 LEU Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DP residue 89 ILE Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DS residue 3 PHE Chi-restraints excluded: chain DU residue 31 LEU Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DZ residue 31 LEU Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D2 residue 3 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 3 PHE Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 0.8980 chunk 1061 optimal weight: 9.9990 chunk 1709 optimal weight: 10.0000 chunk 1043 optimal weight: 0.7980 chunk 811 optimal weight: 5.9990 chunk 1188 optimal weight: 0.0170 chunk 1793 optimal weight: 0.7980 chunk 1650 optimal weight: 5.9990 chunk 1427 optimal weight: 0.8980 chunk 148 optimal weight: 10.0000 chunk 1103 optimal weight: 4.9990 overall best weight: 0.6818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q 44 ASN X 44 ASN 0 44 ASN c 44 ASN d 44 ASN e 44 ASN AD 44 ASN AJ 44 ASN AY 44 ASN A3 44 ASN BB 44 ASN CN 44 ASN C6 44 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.3211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 140200 Z= 0.233 Angle : 0.699 12.225 191800 Z= 0.353 Chirality : 0.041 0.181 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.743 17.461 19000 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.18 % Favored : 93.74 % Rotamer: Outliers : 1.55 % Allowed : 28.21 % Favored : 70.24 % 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: 3.44 (0.06), residues: 18400 helix: 3.23 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.54 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISAQ 56 PHE 0.016 0.001 PHEAR 66 TYR 0.010 0.000 TYRCZ 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 2630 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 2398 time to evaluate : 14.530 Fit side-chains REVERT: B 44 ASN cc_start: 0.8932 (p0) cc_final: 0.8650 (p0) REVERT: B 93 MET cc_start: 0.8910 (mmm) cc_final: 0.8692 (tmm) REVERT: B 95 LYS cc_start: 0.8649 (mmtt) cc_final: 0.7438 (tmtt) REVERT: C 95 LYS cc_start: 0.8542 (mmtt) cc_final: 0.7328 (tmtt) REVERT: D 62 MET cc_start: 0.8289 (mtm) cc_final: 0.8041 (mtm) REVERT: D 95 LYS cc_start: 0.8595 (mmtt) cc_final: 0.7113 (tmtt) REVERT: E 3 PHE cc_start: 0.6719 (OUTLIER) cc_final: 0.6400 (t80) REVERT: E 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8582 (t0) REVERT: E 95 LYS cc_start: 0.8682 (mmtt) cc_final: 0.7446 (tmtt) REVERT: F 44 ASN cc_start: 0.8852 (p0) cc_final: 0.8630 (p0) REVERT: F 95 LYS cc_start: 0.8483 (mmtt) cc_final: 0.7227 (tmtt) REVERT: G 95 LYS cc_start: 0.8902 (mmtt) cc_final: 0.7831 (tmtt) REVERT: H 44 ASN cc_start: 0.8884 (p0) cc_final: 0.8669 (p0) REVERT: H 95 LYS cc_start: 0.8525 (mmtt) cc_final: 0.7118 (tmtt) REVERT: I 31 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8780 (mm) REVERT: J 44 ASN cc_start: 0.8123 (t0) cc_final: 0.7671 (p0) REVERT: J 62 MET cc_start: 0.8553 (mmm) cc_final: 0.8324 (mmm) REVERT: L 44 ASN cc_start: 0.8921 (p0) cc_final: 0.8569 (t0) REVERT: S 44 ASN cc_start: 0.8834 (p0) cc_final: 0.8631 (t0) REVERT: S 95 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.7899 (mmpt) REVERT: V 44 ASN cc_start: 0.8894 (p0) cc_final: 0.8687 (p0) REVERT: Y 3 PHE cc_start: 0.6999 (OUTLIER) cc_final: 0.6621 (t80) REVERT: Z 31 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8703 (mm) REVERT: Z 44 ASN cc_start: 0.8062 (t0) cc_final: 0.7691 (p0) REVERT: Z 54 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8951 (mm) REVERT: 0 91 ILE cc_start: 0.8740 (mt) cc_final: 0.8445 (mt) REVERT: 2 31 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8803 (mm) REVERT: 2 95 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8019 (mmtt) REVERT: 3 44 ASN cc_start: 0.8793 (p0) cc_final: 0.8589 (t0) REVERT: 3 62 MET cc_start: 0.8474 (mmm) cc_final: 0.8259 (mmp) REVERT: 4 31 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8660 (mm) REVERT: 4 44 ASN cc_start: 0.8817 (p0) cc_final: 0.8598 (p0) REVERT: 5 31 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8849 (mm) REVERT: 7 44 ASN cc_start: 0.8931 (p0) cc_final: 0.8642 (p0) REVERT: 8 44 ASN cc_start: 0.8240 (t0) cc_final: 0.7875 (p0) REVERT: a 44 ASN cc_start: 0.8309 (t0) cc_final: 0.7912 (p0) REVERT: b 44 ASN cc_start: 0.7991 (t0) cc_final: 0.7709 (p0) REVERT: f 44 ASN cc_start: 0.8847 (p0) cc_final: 0.8593 (p0) REVERT: g 31 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8657 (mm) REVERT: h 44 ASN cc_start: 0.8359 (t0) cc_final: 0.7939 (p0) REVERT: i 31 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8486 (mm) REVERT: j 44 ASN cc_start: 0.8327 (t0) cc_final: 0.7951 (p0) REVERT: k 31 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8614 (mm) REVERT: k 44 ASN cc_start: 0.8850 (p0) cc_final: 0.8635 (p0) REVERT: k 62 MET cc_start: 0.8387 (mtm) cc_final: 0.8086 (mtm) REVERT: l 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8665 (t0) REVERT: m 44 ASN cc_start: 0.8884 (p0) cc_final: 0.8661 (p0) REVERT: n 31 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8796 (mm) REVERT: n 68 PHE cc_start: 0.8203 (m-80) cc_final: 0.7937 (t80) REVERT: n 91 ILE cc_start: 0.8768 (mt) cc_final: 0.8526 (mt) REVERT: o 44 ASN cc_start: 0.8848 (p0) cc_final: 0.8633 (p0) REVERT: q 44 ASN cc_start: 0.8127 (t0) cc_final: 0.7709 (p0) REVERT: t 44 ASN cc_start: 0.8820 (p0) cc_final: 0.8618 (p0) REVERT: t 95 LYS cc_start: 0.8679 (OUTLIER) cc_final: 0.7834 (mmtt) REVERT: v 44 ASN cc_start: 0.8659 (p0) cc_final: 0.8410 (p0) REVERT: z 93 MET cc_start: 0.8925 (mmm) cc_final: 0.8723 (mmm) REVERT: AB 44 ASN cc_start: 0.8238 (t0) cc_final: 0.7816 (p0) REVERT: AD 31 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8681 (mm) REVERT: AD 44 ASN cc_start: 0.8864 (OUTLIER) cc_final: 0.8656 (t0) REVERT: AD 68 PHE cc_start: 0.8155 (m-80) cc_final: 0.7793 (m-80) REVERT: AE 44 ASN cc_start: 0.8152 (t0) cc_final: 0.7895 (p0) REVERT: AG 44 ASN cc_start: 0.8714 (p0) cc_final: 0.8485 (p0) REVERT: AI 44 ASN cc_start: 0.8926 (p0) cc_final: 0.8722 (p0) REVERT: AK 44 ASN cc_start: 0.8353 (t0) cc_final: 0.7877 (p0) REVERT: AL 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8591 (p0) REVERT: AM 44 ASN cc_start: 0.8853 (p0) cc_final: 0.8542 (t0) REVERT: AN 44 ASN cc_start: 0.8946 (p0) cc_final: 0.8742 (p0) REVERT: AO 3 PHE cc_start: 0.6819 (OUTLIER) cc_final: 0.6278 (t80) REVERT: AO 31 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8751 (mm) REVERT: AP 44 ASN cc_start: 0.8006 (t0) cc_final: 0.7766 (p0) REVERT: AP 93 MET cc_start: 0.8924 (mmt) cc_final: 0.8688 (tpp) REVERT: AR 44 ASN cc_start: 0.8223 (t0) cc_final: 0.7754 (p0) REVERT: AS 31 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8578 (mm) REVERT: AS 95 LYS cc_start: 0.8922 (OUTLIER) cc_final: 0.8156 (mmtt) REVERT: AT 44 ASN cc_start: 0.7994 (t0) cc_final: 0.7713 (p0) REVERT: AU 44 ASN cc_start: 0.8675 (p0) cc_final: 0.8422 (p0) REVERT: AV 44 ASN cc_start: 0.8242 (t0) cc_final: 0.7870 (p0) REVERT: AW 44 ASN cc_start: 0.8183 (t0) cc_final: 0.7730 (p0) REVERT: A0 3 PHE cc_start: 0.6684 (OUTLIER) cc_final: 0.6445 (t80) REVERT: A0 44 ASN cc_start: 0.8236 (t0) cc_final: 0.7744 (p0) REVERT: A1 95 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.7886 (mmtt) REVERT: A2 44 ASN cc_start: 0.8047 (t0) cc_final: 0.7799 (p0) REVERT: A4 54 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.9003 (mm) REVERT: A6 3 PHE cc_start: 0.6487 (OUTLIER) cc_final: 0.6130 (t80) REVERT: A7 44 ASN cc_start: 0.8875 (p0) cc_final: 0.8671 (p0) REVERT: A8 44 ASN cc_start: 0.8919 (p0) cc_final: 0.8679 (p0) REVERT: BB 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8575 (mm) REVERT: BB 44 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8560 (t0) REVERT: BC 31 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8676 (mm) REVERT: BD 44 ASN cc_start: 0.8171 (t0) cc_final: 0.7702 (p0) REVERT: BD 62 MET cc_start: 0.8396 (mtm) cc_final: 0.8133 (mtm) REVERT: BF 44 ASN cc_start: 0.8848 (p0) cc_final: 0.8644 (p0) REVERT: BK 44 ASN cc_start: 0.8894 (p0) cc_final: 0.8685 (p0) REVERT: BL 95 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8765 (mmtt) REVERT: BN 93 MET cc_start: 0.8816 (tpp) cc_final: 0.8554 (mmm) REVERT: BN 95 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8384 (mmmt) REVERT: BO 44 ASN cc_start: 0.8889 (p0) cc_final: 0.8669 (p0) REVERT: BQ 31 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8753 (mm) REVERT: BQ 44 ASN cc_start: 0.7958 (t0) cc_final: 0.7645 (p0) REVERT: BR 31 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8674 (mm) REVERT: BT 44 ASN cc_start: 0.8239 (t0) cc_final: 0.7945 (p0) REVERT: BU 44 ASN cc_start: 0.8065 (t0) cc_final: 0.7428 (p0) REVERT: BX 44 ASN cc_start: 0.8938 (p0) cc_final: 0.8709 (p0) REVERT: BY 95 LYS cc_start: 0.8818 (OUTLIER) cc_final: 0.8037 (mmtt) REVERT: BZ 44 ASN cc_start: 0.8918 (p0) cc_final: 0.8675 (t0) REVERT: B0 44 ASN cc_start: 0.8768 (p0) cc_final: 0.8550 (p0) REVERT: B1 44 ASN cc_start: 0.8120 (t0) cc_final: 0.7659 (p0) REVERT: B2 44 ASN cc_start: 0.8842 (p0) cc_final: 0.8573 (p0) REVERT: B3 44 ASN cc_start: 0.8427 (t0) cc_final: 0.7988 (p0) REVERT: B4 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8659 (p0) REVERT: B4 93 MET cc_start: 0.8943 (mmm) cc_final: 0.8709 (mmm) REVERT: B5 93 MET cc_start: 0.8940 (mmm) cc_final: 0.8723 (mmm) REVERT: B6 44 ASN cc_start: 0.8753 (p0) cc_final: 0.8539 (p0) REVERT: B7 31 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8517 (mm) REVERT: B7 68 PHE cc_start: 0.8214 (m-80) cc_final: 0.7997 (t80) REVERT: B8 31 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8608 (mm) REVERT: B8 62 MET cc_start: 0.8516 (mtp) cc_final: 0.8279 (mtm) REVERT: CA 44 ASN cc_start: 0.8909 (p0) cc_final: 0.8692 (t0) REVERT: CD 93 MET cc_start: 0.8856 (mmt) cc_final: 0.8645 (mmm) REVERT: CH 95 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8059 (mmtt) REVERT: CI 44 ASN cc_start: 0.8909 (p0) cc_final: 0.8677 (p0) REVERT: CK 44 ASN cc_start: 0.8802 (p0) cc_final: 0.8499 (p0) REVERT: CL 31 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8733 (mm) REVERT: CM 44 ASN cc_start: 0.9009 (p0) cc_final: 0.8750 (p0) REVERT: CQ 44 ASN cc_start: 0.8170 (t0) cc_final: 0.7757 (p0) REVERT: CS 44 ASN cc_start: 0.8224 (t0) cc_final: 0.7795 (p0) REVERT: CS 95 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.7874 (mmtt) REVERT: CT 3 PHE cc_start: 0.6969 (OUTLIER) cc_final: 0.6614 (t80) REVERT: CY 31 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8524 (mm) REVERT: C1 62 MET cc_start: 0.8562 (mtp) cc_final: 0.8343 (mtm) REVERT: C3 44 ASN cc_start: 0.8802 (p0) cc_final: 0.8526 (t0) REVERT: C3 62 MET cc_start: 0.8253 (mtp) cc_final: 0.8036 (mtm) REVERT: C4 44 ASN cc_start: 0.8847 (p0) cc_final: 0.8602 (p0) REVERT: C5 68 PHE cc_start: 0.8208 (m-80) cc_final: 0.7948 (t80) REVERT: C5 93 MET cc_start: 0.8917 (tpp) cc_final: 0.8668 (mmt) REVERT: C7 62 MET cc_start: 0.8460 (mmp) cc_final: 0.8208 (mtm) REVERT: C9 44 ASN cc_start: 0.8719 (p0) cc_final: 0.8513 (p0) REVERT: DA 44 ASN cc_start: 0.8333 (t0) cc_final: 0.7998 (p0) REVERT: DC 31 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8757 (mm) REVERT: DC 44 ASN cc_start: 0.8968 (p0) cc_final: 0.8737 (p0) REVERT: DF 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8625 (p0) REVERT: DJ 44 ASN cc_start: 0.8022 (t0) cc_final: 0.7703 (p0) REVERT: DL 31 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8876 (mm) REVERT: DL 44 ASN cc_start: 0.8924 (p0) cc_final: 0.8690 (t0) REVERT: DL 95 LYS cc_start: 0.8539 (OUTLIER) cc_final: 0.7813 (mmtt) REVERT: DQ 31 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8678 (mm) REVERT: DS 44 ASN cc_start: 0.8127 (t0) cc_final: 0.7770 (p0) REVERT: DT 93 MET cc_start: 0.9025 (mmt) cc_final: 0.8816 (mmm) REVERT: DU 31 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8810 (mm) REVERT: DV 44 ASN cc_start: 0.8702 (p0) cc_final: 0.8501 (p0) REVERT: DX 68 PHE cc_start: 0.8226 (m-80) cc_final: 0.7993 (m-80) REVERT: DZ 44 ASN cc_start: 0.8840 (p0) cc_final: 0.8569 (p0) REVERT: D0 31 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8943 (mm) REVERT: D1 44 ASN cc_start: 0.8094 (t0) cc_final: 0.7636 (p0) REVERT: D1 68 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.7901 (t80) REVERT: D1 91 ILE cc_start: 0.8721 (mt) cc_final: 0.8515 (mt) REVERT: D2 3 PHE cc_start: 0.6613 (OUTLIER) cc_final: 0.6263 (t80) REVERT: D2 44 ASN cc_start: 0.8835 (p0) cc_final: 0.8620 (p0) outliers start: 232 outliers final: 131 residues processed: 2596 average time/residue: 1.0764 time to fit residues: 4989.9611 Evaluate side-chains 2434 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 2256 time to evaluate : 11.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain E residue 3 PHE Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 31 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain K residue 3 PHE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain L residue 31 LEU Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 31 LEU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 44 ASN Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 95 LYS Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain W residue 5 THR Chi-restraints excluded: chain X residue 5 THR Chi-restraints excluded: chain X residue 44 ASN Chi-restraints excluded: chain Y residue 3 PHE Chi-restraints excluded: chain Z residue 31 LEU Chi-restraints excluded: chain Z residue 54 LEU Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 1 residue 5 THR Chi-restraints excluded: chain 2 residue 3 PHE Chi-restraints excluded: chain 2 residue 31 LEU Chi-restraints excluded: chain 2 residue 95 LYS Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 5 residue 5 THR Chi-restraints excluded: chain 5 residue 31 LEU Chi-restraints excluded: chain 9 residue 5 THR Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 3 PHE Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain g residue 3 PHE Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain i residue 3 PHE Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain k residue 3 PHE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain n residue 31 LEU Chi-restraints excluded: chain p residue 5 THR Chi-restraints excluded: chain r residue 31 LEU Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 31 LEU Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain w residue 73 TYR Chi-restraints excluded: chain AA residue 31 LEU Chi-restraints excluded: chain AB residue 31 LEU Chi-restraints excluded: chain AC residue 31 LEU Chi-restraints excluded: chain AC residue 95 LYS Chi-restraints excluded: chain AD residue 31 LEU Chi-restraints excluded: chain AD residue 44 ASN Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AH residue 3 PHE Chi-restraints excluded: chain AI residue 5 THR Chi-restraints excluded: chain AI residue 31 LEU Chi-restraints excluded: chain AJ residue 3 PHE Chi-restraints excluded: chain AK residue 5 THR Chi-restraints excluded: chain AK residue 31 LEU Chi-restraints excluded: chain AM residue 31 LEU Chi-restraints excluded: chain AO residue 3 PHE Chi-restraints excluded: chain AO residue 31 LEU Chi-restraints excluded: chain AP residue 3 PHE Chi-restraints excluded: chain AQ residue 31 LEU Chi-restraints excluded: chain AQ residue 89 ILE Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AS residue 5 THR Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AS residue 95 LYS Chi-restraints excluded: chain AU residue 3 PHE Chi-restraints excluded: chain AV residue 3 PHE Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AY residue 3 PHE Chi-restraints excluded: chain AY residue 44 ASN Chi-restraints excluded: chain AZ residue 31 LEU Chi-restraints excluded: chain A0 residue 3 PHE Chi-restraints excluded: chain A0 residue 5 THR Chi-restraints excluded: chain A1 residue 95 LYS Chi-restraints excluded: chain A2 residue 5 THR Chi-restraints excluded: chain A3 residue 5 THR Chi-restraints excluded: chain A3 residue 44 ASN Chi-restraints excluded: chain A4 residue 31 LEU Chi-restraints excluded: chain A4 residue 54 LEU Chi-restraints excluded: chain A5 residue 5 THR Chi-restraints excluded: chain A6 residue 3 PHE Chi-restraints excluded: chain A6 residue 31 LEU Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 44 ASN Chi-restraints excluded: chain BC residue 31 LEU Chi-restraints excluded: chain BG residue 5 THR Chi-restraints excluded: chain BH residue 3 PHE Chi-restraints excluded: chain BH residue 31 LEU Chi-restraints excluded: chain BI residue 5 THR Chi-restraints excluded: chain BK residue 5 THR Chi-restraints excluded: chain BN residue 5 THR Chi-restraints excluded: chain BN residue 95 LYS Chi-restraints excluded: chain BP residue 5 THR Chi-restraints excluded: chain BP residue 31 LEU Chi-restraints excluded: chain BP residue 95 LYS Chi-restraints excluded: chain BQ residue 31 LEU Chi-restraints excluded: chain BR residue 31 LEU Chi-restraints excluded: chain BT residue 31 LEU Chi-restraints excluded: chain BV residue 31 LEU Chi-restraints excluded: chain BV residue 54 LEU Chi-restraints excluded: chain BX residue 5 THR Chi-restraints excluded: chain BY residue 95 LYS Chi-restraints excluded: chain B1 residue 5 THR Chi-restraints excluded: chain B1 residue 31 LEU Chi-restraints excluded: chain B2 residue 5 THR Chi-restraints excluded: chain B3 residue 31 LEU Chi-restraints excluded: chain B4 residue 3 PHE Chi-restraints excluded: chain B7 residue 31 LEU Chi-restraints excluded: chain B8 residue 3 PHE Chi-restraints excluded: chain B8 residue 31 LEU Chi-restraints excluded: chain CA residue 5 THR Chi-restraints excluded: chain CA residue 31 LEU Chi-restraints excluded: chain CH residue 95 LYS Chi-restraints excluded: chain CJ residue 5 THR Chi-restraints excluded: chain CK residue 5 THR Chi-restraints excluded: chain CL residue 31 LEU Chi-restraints excluded: chain CM residue 3 PHE Chi-restraints excluded: chain CM residue 31 LEU Chi-restraints excluded: chain CN residue 5 THR Chi-restraints excluded: chain CN residue 44 ASN Chi-restraints excluded: chain CO residue 5 THR Chi-restraints excluded: chain CP residue 5 THR Chi-restraints excluded: chain CQ residue 5 THR Chi-restraints excluded: chain CS residue 31 LEU Chi-restraints excluded: chain CS residue 95 LYS Chi-restraints excluded: chain CT residue 3 PHE Chi-restraints excluded: chain CT residue 31 LEU Chi-restraints excluded: chain CV residue 5 THR Chi-restraints excluded: chain CV residue 31 LEU Chi-restraints excluded: chain CY residue 5 THR Chi-restraints excluded: chain CY residue 31 LEU Chi-restraints excluded: chain C0 residue 5 THR Chi-restraints excluded: chain C1 residue 31 LEU Chi-restraints excluded: chain C2 residue 5 THR Chi-restraints excluded: chain C2 residue 31 LEU Chi-restraints excluded: chain C3 residue 31 LEU Chi-restraints excluded: chain C4 residue 5 THR Chi-restraints excluded: chain C5 residue 5 THR Chi-restraints excluded: chain C6 residue 44 ASN Chi-restraints excluded: chain C7 residue 5 THR Chi-restraints excluded: chain C7 residue 89 ILE Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain DC residue 31 LEU Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 5 THR Chi-restraints excluded: chain DF residue 31 LEU Chi-restraints excluded: chain DG residue 31 LEU Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DL residue 31 LEU Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 3 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DQ residue 31 LEU Chi-restraints excluded: chain DR residue 5 THR Chi-restraints excluded: chain DS residue 3 PHE Chi-restraints excluded: chain DU residue 31 LEU Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 31 LEU Chi-restraints excluded: chain D1 residue 68 PHE Chi-restraints excluded: chain D2 residue 3 PHE Chi-restraints excluded: chain D2 residue 31 LEU Chi-restraints excluded: chain D3 residue 3 PHE Chi-restraints excluded: chain D3 residue 31 LEU Chi-restraints excluded: chain D3 residue 95 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.8980 chunk 1134 optimal weight: 0.6980 chunk 1521 optimal weight: 0.0570 chunk 437 optimal weight: 0.7980 chunk 1316 optimal weight: 0.9980 chunk 210 optimal weight: 6.9990 chunk 396 optimal weight: 0.0060 chunk 1430 optimal weight: 1.9990 chunk 598 optimal weight: 20.0000 chunk 1468 optimal weight: 2.9990 chunk 181 optimal weight: 9.9990 overall best weight: 0.4914 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 44 ASN O 44 ASN W 44 ASN d 44 ASN l 44 ASN u 44 ASN AC 44 ASN AD 44 ASN AM 44 ASN AY 44 ASN A3 44 ASN BO 56 HIS BV 44 ASN CN 44 ASN C3 44 ASN DB 44 ASN DL 44 ASN DY 44 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.071132 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2928 r_free = 0.2928 target = 0.057646 restraints weight = 427600.284| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2973 r_free = 0.2973 target = 0.059579 restraints weight = 247776.377| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.060936 restraints weight = 173483.793| |-----------------------------------------------------------------------------| r_work (final): 0.2999 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8592 moved from start: 0.3360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 140200 Z= 0.231 Angle : 0.700 12.508 191800 Z= 0.352 Chirality : 0.041 0.259 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.736 17.430 19000 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.90 % Favored : 94.04 % Rotamer: Outliers : 1.62 % Allowed : 28.71 % Favored : 69.67 % 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: 3.35 (0.06), residues: 18400 helix: 3.19 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -4.70 (0.10), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS L 56 PHE 0.016 0.001 PHEBS 66 TYR 0.010 0.000 TYRAY 73 =============================================================================== Job complete usr+sys time: 58128.87 seconds wall clock time: 1001 minutes 30.45 seconds (60090.45 seconds total)