Starting phenix.real_space_refine on Sun Mar 17 18:37:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro5_24588/03_2024/7ro5_24588.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.028 sd= 0.109 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: 0.32s 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: 46.98, per 1000 atoms: 0.34 Number of scatterers: 137200 At special positions: 0 Unit cell: (295.9, 295.9, 195.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 400 16.00 O 24000 8.00 N 20200 7.00 C 92600 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 40.51 Conformation dependent library (CDL) restraints added in 18.0 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 83.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.67 Creating SS restraints... Processing helix chain 'A' and resid 10 through 41 Processing helix chain 'A' and resid 50 through 95 Proline residue: A 57 - end of helix Proline residue: A 70 - end of helix removed outlier: 4.041A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 10 through 41 Processing helix chain 'B' and resid 50 through 95 Proline residue: B 57 - end of helix Proline residue: B 70 - end of helix removed outlier: 4.040A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 41 Processing helix chain 'C' and resid 50 through 95 Proline residue: C 57 - end of helix Proline residue: C 70 - end of helix removed outlier: 4.040A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 41 Processing helix chain 'D' and resid 50 through 95 Proline residue: D 57 - end of helix Proline residue: D 70 - end of helix removed outlier: 4.040A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 41 Processing helix chain 'E' and resid 50 through 95 Proline residue: E 57 - end of helix Proline residue: E 70 - end of helix removed outlier: 4.041A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 10 through 41 Processing helix chain 'F' and resid 50 through 95 Proline residue: F 57 - end of helix Proline residue: F 70 - end of helix removed outlier: 4.041A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 41 Processing helix chain 'G' and resid 50 through 95 Proline residue: G 57 - end of helix Proline residue: G 70 - end of helix removed outlier: 4.040A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 41 Processing helix chain 'H' and resid 50 through 95 Proline residue: H 57 - end of helix Proline residue: H 70 - end of helix removed outlier: 4.041A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 41 Processing helix chain 'I' and resid 50 through 95 Proline residue: I 57 - end of helix Proline residue: I 70 - end of helix removed outlier: 4.040A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 41 Processing helix chain 'J' and resid 50 through 95 Proline residue: J 57 - end of helix Proline residue: J 70 - end of helix removed outlier: 4.040A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 10 through 41 Processing helix chain 'K' and resid 50 through 95 Proline residue: K 57 - end of helix Proline residue: K 70 - end of helix removed outlier: 4.041A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 41 Processing helix chain 'L' and resid 50 through 95 Proline residue: L 57 - end of helix Proline residue: L 70 - end of helix removed outlier: 4.041A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 41 Processing helix chain 'M' and resid 50 through 95 Proline residue: M 57 - end of helix Proline residue: M 70 - end of helix removed outlier: 4.041A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 10 through 41 Processing helix chain 'N' and resid 50 through 95 Proline residue: N 57 - end of helix Proline residue: N 70 - end of helix removed outlier: 4.041A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 41 Processing helix chain 'O' and resid 50 through 95 Proline residue: O 57 - end of helix Proline residue: O 70 - end of helix removed outlier: 4.040A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 41 Processing helix chain 'P' and resid 50 through 95 Proline residue: P 57 - end of helix Proline residue: P 70 - end of helix removed outlier: 4.041A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 41 Processing helix chain 'Q' and resid 50 through 95 Proline residue: Q 57 - end of helix Proline residue: Q 70 - end of helix removed outlier: 4.041A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 10 through 41 Processing helix chain 'R' and resid 50 through 95 Proline residue: R 57 - end of helix Proline residue: R 70 - end of helix removed outlier: 4.041A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 41 Processing helix chain 'S' and resid 50 through 95 Proline residue: S 57 - end of helix Proline residue: S 70 - end of helix removed outlier: 4.041A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 41 Processing helix chain 'T' and resid 50 through 95 Proline residue: T 57 - end of helix Proline residue: T 70 - end of helix removed outlier: 4.040A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 10 through 41 Processing helix chain 'U' and resid 50 through 95 Proline residue: U 57 - end of helix Proline residue: U 70 - end of helix removed outlier: 4.040A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 10 through 41 Processing helix chain 'V' and resid 50 through 95 Proline residue: V 57 - end of helix Proline residue: V 70 - end of helix removed outlier: 4.040A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 41 Processing helix chain 'W' and resid 50 through 95 Proline residue: W 57 - end of helix Proline residue: W 70 - end of helix removed outlier: 4.041A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 10 through 41 Processing helix chain 'X' and resid 50 through 95 Proline residue: X 57 - end of helix Proline residue: X 70 - end of helix removed outlier: 4.040A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 41 Processing helix chain 'Y' and resid 50 through 95 Proline residue: Y 57 - end of helix Proline residue: Y 70 - end of helix removed outlier: 4.040A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 10 through 41 Processing helix chain 'Z' and resid 50 through 95 Proline residue: Z 57 - end of helix Proline residue: Z 70 - end of helix removed outlier: 4.041A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) Processing helix chain '0' and resid 10 through 41 Processing helix chain '0' and resid 50 through 95 Proline residue: 0 57 - end of helix Proline residue: 0 70 - end of helix removed outlier: 4.040A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) Processing helix chain '1' and resid 10 through 41 Processing helix chain '1' and resid 50 through 95 Proline residue: 1 57 - end of helix Proline residue: 1 70 - end of helix removed outlier: 4.040A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) Processing helix chain '2' and resid 10 through 41 Processing helix chain '2' and resid 50 through 95 Proline residue: 2 57 - end of helix Proline residue: 2 70 - end of helix removed outlier: 4.040A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) Processing helix chain '3' and resid 10 through 41 Processing helix chain '3' and resid 50 through 95 Proline residue: 3 57 - end of helix Proline residue: 3 70 - end of helix removed outlier: 4.041A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) Processing helix chain '4' and resid 10 through 41 Processing helix chain '4' and resid 50 through 95 Proline residue: 4 57 - end of helix Proline residue: 4 70 - end of helix removed outlier: 4.040A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) Processing helix chain '5' and resid 10 through 41 Processing helix chain '5' and resid 50 through 95 Proline residue: 5 57 - end of helix Proline residue: 5 70 - end of helix removed outlier: 4.040A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) Processing helix chain '6' and resid 10 through 41 Processing helix chain '6' and resid 50 through 95 Proline residue: 6 57 - end of helix Proline residue: 6 70 - end of helix removed outlier: 4.040A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) Processing helix chain '7' and resid 10 through 41 Processing helix chain '7' and resid 50 through 95 Proline residue: 7 57 - end of helix Proline residue: 7 70 - end of helix removed outlier: 4.040A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) Processing helix chain '8' and resid 10 through 41 Processing helix chain '8' and resid 50 through 95 Proline residue: 8 57 - end of helix Proline residue: 8 70 - end of helix removed outlier: 4.041A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) Processing helix chain '9' and resid 10 through 41 Processing helix chain '9' and resid 50 through 95 Proline residue: 9 57 - end of helix Proline residue: 9 70 - end of helix removed outlier: 4.041A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 10 through 41 Processing helix chain 'a' and resid 50 through 95 Proline residue: a 57 - end of helix Proline residue: a 70 - end of helix removed outlier: 4.040A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 10 through 41 Processing helix chain 'b' and resid 50 through 95 Proline residue: b 57 - end of helix Proline residue: b 70 - end of helix removed outlier: 4.040A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 41 Processing helix chain 'c' and resid 50 through 95 Proline residue: c 57 - end of helix Proline residue: c 70 - end of helix removed outlier: 4.041A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 10 through 41 Processing helix chain 'd' and resid 50 through 95 Proline residue: d 57 - end of helix Proline residue: d 70 - end of helix removed outlier: 4.041A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 10 through 41 Processing helix chain 'e' and resid 50 through 95 Proline residue: e 57 - end of helix Proline residue: e 70 - end of helix removed outlier: 4.041A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) Processing helix chain 'f' and resid 10 through 41 Processing helix chain 'f' and resid 50 through 95 Proline residue: f 57 - end of helix Proline residue: f 70 - end of helix removed outlier: 4.041A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 10 through 41 Processing helix chain 'g' and resid 50 through 95 Proline residue: g 57 - end of helix Proline residue: g 70 - end of helix removed outlier: 4.041A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 10 through 41 Processing helix chain 'h' and resid 50 through 95 Proline residue: h 57 - end of helix Proline residue: h 70 - end of helix removed outlier: 4.041A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 10 through 41 Processing helix chain 'i' and resid 50 through 95 Proline residue: i 57 - end of helix Proline residue: i 70 - end of helix removed outlier: 4.041A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 10 through 41 Processing helix chain 'j' and resid 50 through 95 Proline residue: j 57 - end of helix Proline residue: j 70 - end of helix removed outlier: 4.040A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 10 through 41 Processing helix chain 'k' and resid 50 through 95 Proline residue: k 57 - end of helix Proline residue: k 70 - end of helix removed outlier: 4.041A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) Processing helix chain 'l' and resid 10 through 41 Processing helix chain 'l' and resid 50 through 95 Proline residue: l 57 - end of helix Proline residue: l 70 - end of helix removed outlier: 4.041A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) Processing helix chain 'm' and resid 10 through 41 Processing helix chain 'm' and resid 50 through 95 Proline residue: m 57 - end of helix Proline residue: m 70 - end of helix removed outlier: 4.040A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 41 Processing helix chain 'n' and resid 50 through 95 Proline residue: n 57 - end of helix Proline residue: n 70 - end of helix removed outlier: 4.040A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) Processing helix chain 'o' and resid 10 through 41 Processing helix chain 'o' and resid 50 through 95 Proline residue: o 57 - end of helix Proline residue: o 70 - end of helix removed outlier: 4.041A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) Processing helix chain 'p' and resid 10 through 41 Processing helix chain 'p' and resid 50 through 95 Proline residue: p 57 - end of helix Proline residue: p 70 - end of helix removed outlier: 4.041A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 10 through 41 Processing helix chain 'q' and resid 50 through 95 Proline residue: q 57 - end of helix Proline residue: q 70 - end of helix removed outlier: 4.040A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 10 through 41 Processing helix chain 'r' and resid 50 through 95 Proline residue: r 57 - end of helix Proline residue: r 70 - end of helix removed outlier: 4.041A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) Processing helix chain 's' and resid 10 through 41 Processing helix chain 's' and resid 50 through 95 Proline residue: s 57 - end of helix Proline residue: s 70 - end of helix removed outlier: 4.040A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) Processing helix chain 't' and resid 10 through 41 Processing helix chain 't' and resid 50 through 95 Proline residue: t 57 - end of helix Proline residue: t 70 - end of helix removed outlier: 4.040A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 10 through 41 Processing helix chain 'u' and resid 50 through 95 Proline residue: u 57 - end of helix Proline residue: u 70 - end of helix removed outlier: 4.041A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) Processing helix chain 'v' and resid 10 through 41 Processing helix chain 'v' and resid 50 through 95 Proline residue: v 57 - end of helix Proline residue: v 70 - end of helix removed outlier: 4.041A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 10 through 41 Processing helix chain 'w' and resid 50 through 95 Proline residue: w 57 - end of helix Proline residue: w 70 - end of helix removed outlier: 4.040A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) Processing helix chain 'x' and resid 10 through 41 Processing helix chain 'x' and resid 50 through 95 Proline residue: x 57 - end of helix Proline residue: x 70 - end of helix removed outlier: 4.041A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) Processing helix chain 'y' and resid 10 through 41 Processing helix chain 'y' and resid 50 through 95 Proline residue: y 57 - end of helix Proline residue: y 70 - end of helix removed outlier: 4.041A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) Processing helix chain 'z' and resid 10 through 41 Processing helix chain 'z' and resid 50 through 95 Proline residue: z 57 - end of helix Proline residue: z 70 - end of helix removed outlier: 4.041A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) Processing helix chain 'AA' and resid 10 through 41 Processing helix chain 'AA' and resid 50 through 95 Proline residue: AA 57 - end of helix Proline residue: AA 70 - end of helix removed outlier: 4.041A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) Processing helix chain 'AB' and resid 10 through 41 Processing helix chain 'AB' and resid 50 through 95 Proline residue: AB 57 - end of helix Proline residue: AB 70 - end of helix removed outlier: 4.041A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) Processing helix chain 'AC' and resid 10 through 41 Processing helix chain 'AC' and resid 50 through 95 Proline residue: AC 57 - end of helix Proline residue: AC 70 - end of helix removed outlier: 4.040A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) Processing helix chain 'AD' and resid 10 through 41 Processing helix chain 'AD' and resid 50 through 95 Proline residue: AD 57 - end of helix Proline residue: AD 70 - end of helix removed outlier: 4.040A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) Processing helix chain 'AE' and resid 10 through 41 Processing helix chain 'AE' and resid 50 through 95 Proline residue: AE 57 - end of helix Proline residue: AE 70 - end of helix removed outlier: 4.040A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) Processing helix chain 'AF' and resid 10 through 41 Processing helix chain 'AF' and resid 50 through 95 Proline residue: AF 57 - end of helix Proline residue: AF 70 - end of helix removed outlier: 4.041A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) Processing helix chain 'AG' and resid 10 through 41 Processing helix chain 'AG' and resid 50 through 95 Proline residue: AG 57 - end of helix Proline residue: AG 70 - end of helix removed outlier: 4.041A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) Processing helix chain 'AH' and resid 10 through 41 Processing helix chain 'AH' and resid 50 through 95 Proline residue: AH 57 - end of helix Proline residue: AH 70 - end of helix removed outlier: 4.041A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) Processing helix chain 'AI' and resid 10 through 41 Processing helix chain 'AI' and resid 50 through 95 Proline residue: AI 57 - end of helix Proline residue: AI 70 - end of helix removed outlier: 4.040A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 10 through 41 Processing helix chain 'AJ' and resid 50 through 95 Proline residue: AJ 57 - end of helix Proline residue: AJ 70 - end of helix removed outlier: 4.040A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) Processing helix chain 'AK' and resid 10 through 41 Processing helix chain 'AK' and resid 50 through 95 Proline residue: AK 57 - end of helix Proline residue: AK 70 - end of helix removed outlier: 4.041A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) Processing helix chain 'AL' and resid 10 through 41 Processing helix chain 'AL' and resid 50 through 95 Proline residue: AL 57 - end of helix Proline residue: AL 70 - end of helix removed outlier: 4.040A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) Processing helix chain 'AM' and resid 10 through 41 Processing helix chain 'AM' and resid 50 through 95 Proline residue: AM 57 - end of helix Proline residue: AM 70 - end of helix removed outlier: 4.041A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) Processing helix chain 'AN' and resid 10 through 41 Processing helix chain 'AN' and resid 50 through 95 Proline residue: AN 57 - end of helix Proline residue: AN 70 - end of helix removed outlier: 4.040A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) Processing helix chain 'AO' and resid 10 through 41 Processing helix chain 'AO' and resid 50 through 95 Proline residue: AO 57 - end of helix Proline residue: AO 70 - end of helix removed outlier: 4.041A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) Processing helix chain 'AP' and resid 10 through 41 Processing helix chain 'AP' and resid 50 through 95 Proline residue: AP 57 - end of helix Proline residue: AP 70 - end of helix removed outlier: 4.041A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 10 through 41 Processing helix chain 'AQ' and resid 50 through 95 Proline residue: AQ 57 - end of helix Proline residue: AQ 70 - end of helix removed outlier: 4.040A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) Processing helix chain 'AR' and resid 10 through 41 Processing helix chain 'AR' and resid 50 through 95 Proline residue: AR 57 - end of helix Proline residue: AR 70 - end of helix removed outlier: 4.040A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) Processing helix chain 'AS' and resid 10 through 41 Processing helix chain 'AS' and resid 50 through 95 Proline residue: AS 57 - end of helix Proline residue: AS 70 - end of helix removed outlier: 4.040A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) Processing helix chain 'AT' and resid 10 through 41 Processing helix chain 'AT' and resid 50 through 95 Proline residue: AT 57 - end of helix Proline residue: AT 70 - end of helix removed outlier: 4.040A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) Processing helix chain 'AU' and resid 10 through 41 Processing helix chain 'AU' and resid 50 through 95 Proline residue: AU 57 - end of helix Proline residue: AU 70 - end of helix removed outlier: 4.041A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) Processing helix chain 'AV' and resid 10 through 41 Processing helix chain 'AV' and resid 50 through 95 Proline residue: AV 57 - end of helix Proline residue: AV 70 - end of helix removed outlier: 4.041A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) Processing helix chain 'AW' and resid 10 through 41 Processing helix chain 'AW' and resid 50 through 95 Proline residue: AW 57 - end of helix Proline residue: AW 70 - end of helix removed outlier: 4.040A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) Processing helix chain 'AX' and resid 10 through 41 Processing helix chain 'AX' and resid 50 through 95 Proline residue: AX 57 - end of helix Proline residue: AX 70 - end of helix removed outlier: 4.041A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) Processing helix chain 'AY' and resid 10 through 41 Processing helix chain 'AY' and resid 50 through 95 Proline residue: AY 57 - end of helix Proline residue: AY 70 - end of helix removed outlier: 4.040A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 10 through 41 Processing helix chain 'AZ' and resid 50 through 95 Proline residue: AZ 57 - end of helix Proline residue: AZ 70 - end of helix removed outlier: 4.040A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) Processing helix chain 'A0' and resid 10 through 41 Processing helix chain 'A0' and resid 50 through 95 Proline residue: A0 57 - end of helix Proline residue: A0 70 - end of helix removed outlier: 4.040A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) Processing helix chain 'A1' and resid 10 through 41 Processing helix chain 'A1' and resid 50 through 95 Proline residue: A1 57 - end of helix Proline residue: A1 70 - end of helix removed outlier: 4.040A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) Processing helix chain 'A2' and resid 10 through 41 Processing helix chain 'A2' and resid 50 through 95 Proline residue: A2 57 - end of helix Proline residue: A2 70 - end of helix removed outlier: 4.041A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) Processing helix chain 'A3' and resid 10 through 41 Processing helix chain 'A3' and resid 50 through 95 Proline residue: A3 57 - end of helix Proline residue: A3 70 - end of helix removed outlier: 4.041A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) Processing helix chain 'A4' and resid 10 through 41 Processing helix chain 'A4' and resid 50 through 95 Proline residue: A4 57 - end of helix Proline residue: A4 70 - end of helix removed outlier: 4.040A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) Processing helix chain 'A5' and resid 10 through 41 Processing helix chain 'A5' and resid 50 through 95 Proline residue: A5 57 - end of helix Proline residue: A5 70 - end of helix removed outlier: 4.040A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) Processing helix chain 'A6' and resid 10 through 41 Processing helix chain 'A6' and resid 50 through 95 Proline residue: A6 57 - end of helix Proline residue: A6 70 - end of helix removed outlier: 4.041A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) Processing helix chain 'A7' and resid 10 through 41 Processing helix chain 'A7' and resid 50 through 95 Proline residue: A7 57 - end of helix Proline residue: A7 70 - end of helix removed outlier: 4.041A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) Processing helix chain 'A8' and resid 10 through 41 Processing helix chain 'A8' and resid 50 through 95 Proline residue: A8 57 - end of helix Proline residue: A8 70 - end of helix removed outlier: 4.041A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) Processing helix chain 'A9' and resid 10 through 41 Processing helix chain 'A9' and resid 50 through 95 Proline residue: A9 57 - end of helix Proline residue: A9 70 - end of helix removed outlier: 4.041A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) Processing helix chain 'BA' and resid 10 through 41 Processing helix chain 'BA' and resid 50 through 95 Proline residue: BA 57 - end of helix Proline residue: BA 70 - end of helix removed outlier: 4.041A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) Processing helix chain 'BB' and resid 10 through 41 Processing helix chain 'BB' and resid 50 through 95 Proline residue: BB 57 - end of helix Proline residue: BB 70 - end of helix removed outlier: 4.041A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) Processing helix chain 'BC' and resid 10 through 41 Processing helix chain 'BC' and resid 50 through 95 Proline residue: BC 57 - end of helix Proline residue: BC 70 - end of helix removed outlier: 4.041A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) Processing helix chain 'BD' and resid 10 through 41 Processing helix chain 'BD' and resid 50 through 95 Proline residue: BD 57 - end of helix Proline residue: BD 70 - end of helix removed outlier: 4.041A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) Processing helix chain 'BE' and resid 10 through 41 Processing helix chain 'BE' and resid 50 through 95 Proline residue: BE 57 - end of helix Proline residue: BE 70 - end of helix removed outlier: 4.040A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) Processing helix chain 'BF' and resid 10 through 41 Processing helix chain 'BF' and resid 50 through 95 Proline residue: BF 57 - end of helix Proline residue: BF 70 - end of helix removed outlier: 4.041A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) Processing helix chain 'BG' and resid 10 through 41 Processing helix chain 'BG' and resid 50 through 95 Proline residue: BG 57 - end of helix Proline residue: BG 70 - end of helix removed outlier: 4.040A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) Processing helix chain 'BH' and resid 10 through 41 Processing helix chain 'BH' and resid 50 through 95 Proline residue: BH 57 - end of helix Proline residue: BH 70 - end of helix removed outlier: 4.040A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) Processing helix chain 'BI' and resid 10 through 41 Processing helix chain 'BI' and resid 50 through 95 Proline residue: BI 57 - end of helix Proline residue: BI 70 - end of helix removed outlier: 4.041A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 10 through 41 Processing helix chain 'BJ' and resid 50 through 95 Proline residue: BJ 57 - end of helix Proline residue: BJ 70 - end of helix removed outlier: 4.040A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) Processing helix chain 'BK' and resid 10 through 41 Processing helix chain 'BK' and resid 50 through 95 Proline residue: BK 57 - end of helix Proline residue: BK 70 - end of helix removed outlier: 4.041A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) Processing helix chain 'BL' and resid 10 through 41 Processing helix chain 'BL' and resid 50 through 95 Proline residue: BL 57 - end of helix Proline residue: BL 70 - end of helix removed outlier: 4.041A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) Processing helix chain 'BM' and resid 10 through 41 Processing helix chain 'BM' and resid 50 through 95 Proline residue: BM 57 - end of helix Proline residue: BM 70 - end of helix removed outlier: 4.041A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) Processing helix chain 'BN' and resid 10 through 41 Processing helix chain 'BN' and resid 50 through 95 Proline residue: BN 57 - end of helix Proline residue: BN 70 - end of helix removed outlier: 4.040A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) Processing helix chain 'BO' and resid 10 through 41 Processing helix chain 'BO' and resid 50 through 95 Proline residue: BO 57 - end of helix Proline residue: BO 70 - end of helix removed outlier: 4.040A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) Processing helix chain 'BP' and resid 10 through 41 Processing helix chain 'BP' and resid 50 through 95 Proline residue: BP 57 - end of helix Proline residue: BP 70 - end of helix removed outlier: 4.040A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 10 through 41 Processing helix chain 'BQ' and resid 50 through 95 Proline residue: BQ 57 - end of helix Proline residue: BQ 70 - end of helix removed outlier: 4.040A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) Processing helix chain 'BR' and resid 10 through 41 Processing helix chain 'BR' and resid 50 through 95 Proline residue: BR 57 - end of helix Proline residue: BR 70 - end of helix removed outlier: 4.040A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) Processing helix chain 'BS' and resid 10 through 41 Processing helix chain 'BS' and resid 50 through 95 Proline residue: BS 57 - end of helix Proline residue: BS 70 - end of helix removed outlier: 4.040A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) Processing helix chain 'BT' and resid 10 through 41 Processing helix chain 'BT' and resid 50 through 95 Proline residue: BT 57 - end of helix Proline residue: BT 70 - end of helix removed outlier: 4.040A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) Processing helix chain 'BU' and resid 10 through 41 Processing helix chain 'BU' and resid 50 through 95 Proline residue: BU 57 - end of helix Proline residue: BU 70 - end of helix removed outlier: 4.040A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) Processing helix chain 'BV' and resid 10 through 41 Processing helix chain 'BV' and resid 50 through 95 Proline residue: BV 57 - end of helix Proline residue: BV 70 - end of helix removed outlier: 4.041A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) Processing helix chain 'BW' and resid 10 through 41 Processing helix chain 'BW' and resid 50 through 95 Proline residue: BW 57 - end of helix Proline residue: BW 70 - end of helix removed outlier: 4.040A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) Processing helix chain 'BX' and resid 10 through 41 Processing helix chain 'BX' and resid 50 through 95 Proline residue: BX 57 - end of helix Proline residue: BX 70 - end of helix removed outlier: 4.040A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) Processing helix chain 'BY' and resid 10 through 41 Processing helix chain 'BY' and resid 50 through 95 Proline residue: BY 57 - end of helix Proline residue: BY 70 - end of helix removed outlier: 4.041A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 10 through 41 Processing helix chain 'BZ' and resid 50 through 95 Proline residue: BZ 57 - end of helix Proline residue: BZ 70 - end of helix removed outlier: 4.041A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) Processing helix chain 'B0' and resid 10 through 41 Processing helix chain 'B0' and resid 50 through 95 Proline residue: B0 57 - end of helix Proline residue: B0 70 - end of helix removed outlier: 4.041A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) Processing helix chain 'B1' and resid 10 through 41 Processing helix chain 'B1' and resid 50 through 95 Proline residue: B1 57 - end of helix Proline residue: B1 70 - end of helix removed outlier: 4.040A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) Processing helix chain 'B2' and resid 10 through 41 Processing helix chain 'B2' and resid 50 through 95 Proline residue: B2 57 - end of helix Proline residue: B2 70 - end of helix removed outlier: 4.041A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) Processing helix chain 'B3' and resid 10 through 41 Processing helix chain 'B3' and resid 50 through 95 Proline residue: B3 57 - end of helix Proline residue: B3 70 - end of helix removed outlier: 4.041A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) Processing helix chain 'B4' and resid 10 through 41 Processing helix chain 'B4' and resid 50 through 95 Proline residue: B4 57 - end of helix Proline residue: B4 70 - end of helix removed outlier: 4.040A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) Processing helix chain 'B5' and resid 10 through 41 Processing helix chain 'B5' and resid 50 through 95 Proline residue: B5 57 - end of helix Proline residue: B5 70 - end of helix removed outlier: 4.041A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) Processing helix chain 'B6' and resid 10 through 41 Processing helix chain 'B6' and resid 50 through 95 Proline residue: B6 57 - end of helix Proline residue: B6 70 - end of helix removed outlier: 4.041A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) Processing helix chain 'B7' and resid 10 through 41 Processing helix chain 'B7' and resid 50 through 95 Proline residue: B7 57 - end of helix Proline residue: B7 70 - end of helix removed outlier: 4.040A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) Processing helix chain 'B8' and resid 10 through 41 Processing helix chain 'B8' and resid 50 through 95 Proline residue: B8 57 - end of helix Proline residue: B8 70 - end of helix removed outlier: 4.040A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) Processing helix chain 'B9' and resid 10 through 41 Processing helix chain 'B9' and resid 50 through 95 Proline residue: B9 57 - end of helix Proline residue: B9 70 - end of helix removed outlier: 4.041A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) Processing helix chain 'CA' and resid 10 through 41 Processing helix chain 'CA' and resid 50 through 95 Proline residue: CA 57 - end of helix Proline residue: CA 70 - end of helix removed outlier: 4.040A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) Processing helix chain 'CB' and resid 10 through 41 Processing helix chain 'CB' and resid 50 through 95 Proline residue: CB 57 - end of helix Proline residue: CB 70 - end of helix removed outlier: 4.041A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) Processing helix chain 'CC' and resid 10 through 41 Processing helix chain 'CC' and resid 50 through 95 Proline residue: CC 57 - end of helix Proline residue: CC 70 - end of helix removed outlier: 4.041A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) Processing helix chain 'CD' and resid 10 through 41 Processing helix chain 'CD' and resid 50 through 95 Proline residue: CD 57 - end of helix Proline residue: CD 70 - end of helix removed outlier: 4.040A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) Processing helix chain 'CE' and resid 10 through 41 Processing helix chain 'CE' and resid 50 through 95 Proline residue: CE 57 - end of helix Proline residue: CE 70 - end of helix removed outlier: 4.040A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) Processing helix chain 'CF' and resid 10 through 41 Processing helix chain 'CF' and resid 50 through 95 Proline residue: CF 57 - end of helix Proline residue: CF 70 - end of helix removed outlier: 4.040A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) Processing helix chain 'CG' and resid 10 through 41 Processing helix chain 'CG' and resid 50 through 95 Proline residue: CG 57 - end of helix Proline residue: CG 70 - end of helix removed outlier: 4.041A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) Processing helix chain 'CH' and resid 10 through 41 Processing helix chain 'CH' and resid 50 through 95 Proline residue: CH 57 - end of helix Proline residue: CH 70 - end of helix removed outlier: 4.040A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) Processing helix chain 'CI' and resid 10 through 41 Processing helix chain 'CI' and resid 50 through 95 Proline residue: CI 57 - end of helix Proline residue: CI 70 - end of helix removed outlier: 4.040A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 10 through 41 Processing helix chain 'CJ' and resid 50 through 95 Proline residue: CJ 57 - end of helix Proline residue: CJ 70 - end of helix removed outlier: 4.041A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) Processing helix chain 'CK' and resid 10 through 41 Processing helix chain 'CK' and resid 50 through 95 Proline residue: CK 57 - end of helix Proline residue: CK 70 - end of helix removed outlier: 4.040A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) Processing helix chain 'CL' and resid 10 through 41 Processing helix chain 'CL' and resid 50 through 95 Proline residue: CL 57 - end of helix Proline residue: CL 70 - end of helix removed outlier: 4.040A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) Processing helix chain 'CM' and resid 10 through 41 Processing helix chain 'CM' and resid 50 through 95 Proline residue: CM 57 - end of helix Proline residue: CM 70 - end of helix removed outlier: 4.040A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) Processing helix chain 'CN' and resid 10 through 41 Processing helix chain 'CN' and resid 50 through 95 Proline residue: CN 57 - end of helix Proline residue: CN 70 - end of helix removed outlier: 4.041A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) Processing helix chain 'CO' and resid 10 through 41 Processing helix chain 'CO' and resid 50 through 95 Proline residue: CO 57 - end of helix Proline residue: CO 70 - end of helix removed outlier: 4.040A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) Processing helix chain 'CP' and resid 10 through 41 Processing helix chain 'CP' and resid 50 through 95 Proline residue: CP 57 - end of helix Proline residue: CP 70 - end of helix removed outlier: 4.041A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 10 through 41 Processing helix chain 'CQ' and resid 50 through 95 Proline residue: CQ 57 - end of helix Proline residue: CQ 70 - end of helix removed outlier: 4.041A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) Processing helix chain 'CR' and resid 10 through 41 Processing helix chain 'CR' and resid 50 through 95 Proline residue: CR 57 - end of helix Proline residue: CR 70 - end of helix removed outlier: 4.040A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) Processing helix chain 'CS' and resid 10 through 41 Processing helix chain 'CS' and resid 50 through 95 Proline residue: CS 57 - end of helix Proline residue: CS 70 - end of helix removed outlier: 4.040A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) Processing helix chain 'CT' and resid 10 through 41 Processing helix chain 'CT' and resid 50 through 95 Proline residue: CT 57 - end of helix Proline residue: CT 70 - end of helix removed outlier: 4.040A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) Processing helix chain 'CU' and resid 10 through 41 Processing helix chain 'CU' and resid 50 through 95 Proline residue: CU 57 - end of helix Proline residue: CU 70 - end of helix removed outlier: 4.040A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) Processing helix chain 'CV' and resid 10 through 41 Processing helix chain 'CV' and resid 50 through 95 Proline residue: CV 57 - end of helix Proline residue: CV 70 - end of helix removed outlier: 4.041A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) Processing helix chain 'CW' and resid 10 through 41 Processing helix chain 'CW' and resid 50 through 95 Proline residue: CW 57 - end of helix Proline residue: CW 70 - end of helix removed outlier: 4.041A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) Processing helix chain 'CX' and resid 10 through 41 Processing helix chain 'CX' and resid 50 through 95 Proline residue: CX 57 - end of helix Proline residue: CX 70 - end of helix removed outlier: 4.040A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) Processing helix chain 'CY' and resid 10 through 41 Processing helix chain 'CY' and resid 50 through 95 Proline residue: CY 57 - end of helix Proline residue: CY 70 - end of helix removed outlier: 4.041A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 10 through 41 Processing helix chain 'CZ' and resid 50 through 95 Proline residue: CZ 57 - end of helix Proline residue: CZ 70 - end of helix removed outlier: 4.041A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) Processing helix chain 'C0' and resid 10 through 41 Processing helix chain 'C0' and resid 50 through 95 Proline residue: C0 57 - end of helix Proline residue: C0 70 - end of helix removed outlier: 4.040A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) Processing helix chain 'C1' and resid 10 through 41 Processing helix chain 'C1' and resid 50 through 95 Proline residue: C1 57 - end of helix Proline residue: C1 70 - end of helix removed outlier: 4.041A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) Processing helix chain 'C2' and resid 10 through 41 Processing helix chain 'C2' and resid 50 through 95 Proline residue: C2 57 - end of helix Proline residue: C2 70 - end of helix removed outlier: 4.040A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) Processing helix chain 'C3' and resid 10 through 41 Processing helix chain 'C3' and resid 50 through 95 Proline residue: C3 57 - end of helix Proline residue: C3 70 - end of helix removed outlier: 4.040A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) Processing helix chain 'C4' and resid 10 through 41 Processing helix chain 'C4' and resid 50 through 95 Proline residue: C4 57 - end of helix Proline residue: C4 70 - end of helix removed outlier: 4.040A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) Processing helix chain 'C5' and resid 10 through 41 Processing helix chain 'C5' and resid 50 through 95 Proline residue: C5 57 - end of helix Proline residue: C5 70 - end of helix removed outlier: 4.041A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) Processing helix chain 'C6' and resid 10 through 41 Processing helix chain 'C6' and resid 50 through 95 Proline residue: C6 57 - end of helix Proline residue: C6 70 - end of helix removed outlier: 4.041A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) Processing helix chain 'C7' and resid 10 through 41 Processing helix chain 'C7' and resid 50 through 95 Proline residue: C7 57 - end of helix Proline residue: C7 70 - end of helix removed outlier: 4.041A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) Processing helix chain 'C8' and resid 10 through 41 Processing helix chain 'C8' and resid 50 through 95 Proline residue: C8 57 - end of helix Proline residue: C8 70 - end of helix removed outlier: 4.041A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) Processing helix chain 'C9' and resid 10 through 41 Processing helix chain 'C9' and resid 50 through 95 Proline residue: C9 57 - end of helix Proline residue: C9 70 - end of helix removed outlier: 4.041A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) Processing helix chain 'DA' and resid 10 through 41 Processing helix chain 'DA' and resid 50 through 95 Proline residue: DA 57 - end of helix Proline residue: DA 70 - end of helix removed outlier: 4.040A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) Processing helix chain 'DB' and resid 10 through 41 Processing helix chain 'DB' and resid 50 through 95 Proline residue: DB 57 - end of helix Proline residue: DB 70 - end of helix removed outlier: 4.040A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) Processing helix chain 'DC' and resid 10 through 41 Processing helix chain 'DC' and resid 50 through 95 Proline residue: DC 57 - end of helix Proline residue: DC 70 - end of helix removed outlier: 4.040A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) Processing helix chain 'DD' and resid 10 through 41 Processing helix chain 'DD' and resid 50 through 95 Proline residue: DD 57 - end of helix Proline residue: DD 70 - end of helix removed outlier: 4.040A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) Processing helix chain 'DE' and resid 10 through 41 Processing helix chain 'DE' and resid 50 through 95 Proline residue: DE 57 - end of helix Proline residue: DE 70 - end of helix removed outlier: 4.041A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) Processing helix chain 'DF' and resid 10 through 41 Processing helix chain 'DF' and resid 50 through 95 Proline residue: DF 57 - end of helix Proline residue: DF 70 - end of helix removed outlier: 4.040A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) Processing helix chain 'DG' and resid 10 through 41 Processing helix chain 'DG' and resid 50 through 95 Proline residue: DG 57 - end of helix Proline residue: DG 70 - end of helix removed outlier: 4.040A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) Processing helix chain 'DH' and resid 10 through 41 Processing helix chain 'DH' and resid 50 through 95 Proline residue: DH 57 - end of helix Proline residue: DH 70 - end of helix removed outlier: 4.041A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) Processing helix chain 'DI' and resid 10 through 41 Processing helix chain 'DI' and resid 50 through 95 Proline residue: DI 57 - end of helix Proline residue: DI 70 - end of helix removed outlier: 4.041A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 10 through 41 Processing helix chain 'DJ' and resid 50 through 95 Proline residue: DJ 57 - end of helix Proline residue: DJ 70 - end of helix removed outlier: 4.041A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) Processing helix chain 'DK' and resid 10 through 41 Processing helix chain 'DK' and resid 50 through 95 Proline residue: DK 57 - end of helix Proline residue: DK 70 - end of helix removed outlier: 4.040A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) Processing helix chain 'DL' and resid 10 through 41 Processing helix chain 'DL' and resid 50 through 95 Proline residue: DL 57 - end of helix Proline residue: DL 70 - end of helix removed outlier: 4.040A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) Processing helix chain 'DM' and resid 10 through 41 Processing helix chain 'DM' and resid 50 through 95 Proline residue: DM 57 - end of helix Proline residue: DM 70 - end of helix removed outlier: 4.040A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) Processing helix chain 'DN' and resid 10 through 41 Processing helix chain 'DN' and resid 50 through 95 Proline residue: DN 57 - end of helix Proline residue: DN 70 - end of helix removed outlier: 4.041A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) Processing helix chain 'DO' and resid 10 through 41 Processing helix chain 'DO' and resid 50 through 95 Proline residue: DO 57 - end of helix Proline residue: DO 70 - end of helix removed outlier: 4.040A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) Processing helix chain 'DP' and resid 10 through 41 Processing helix chain 'DP' and resid 50 through 95 Proline residue: DP 57 - end of helix Proline residue: DP 70 - end of helix removed outlier: 4.040A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 10 through 41 Processing helix chain 'DQ' and resid 50 through 95 Proline residue: DQ 57 - end of helix Proline residue: DQ 70 - end of helix removed outlier: 4.040A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) Processing helix chain 'DR' and resid 10 through 41 Processing helix chain 'DR' and resid 50 through 95 Proline residue: DR 57 - end of helix Proline residue: DR 70 - end of helix removed outlier: 4.040A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) Processing helix chain 'DS' and resid 10 through 41 Processing helix chain 'DS' and resid 50 through 95 Proline residue: DS 57 - end of helix Proline residue: DS 70 - end of helix removed outlier: 4.041A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) Processing helix chain 'DT' and resid 10 through 41 Processing helix chain 'DT' and resid 50 through 95 Proline residue: DT 57 - end of helix Proline residue: DT 70 - end of helix removed outlier: 4.040A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) Processing helix chain 'DU' and resid 10 through 41 Processing helix chain 'DU' and resid 50 through 95 Proline residue: DU 57 - end of helix Proline residue: DU 70 - end of helix removed outlier: 4.041A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) Processing helix chain 'DV' and resid 10 through 41 Processing helix chain 'DV' and resid 50 through 95 Proline residue: DV 57 - end of helix Proline residue: DV 70 - end of helix removed outlier: 4.041A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) Processing helix chain 'DW' and resid 10 through 41 Processing helix chain 'DW' and resid 50 through 95 Proline residue: DW 57 - end of helix Proline residue: DW 70 - end of helix removed outlier: 4.041A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) Processing helix chain 'DX' and resid 10 through 41 Processing helix chain 'DX' and resid 50 through 95 Proline residue: DX 57 - end of helix Proline residue: DX 70 - end of helix removed outlier: 4.041A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) Processing helix chain 'DY' and resid 10 through 41 Processing helix chain 'DY' and resid 50 through 95 Proline residue: DY 57 - end of helix Proline residue: DY 70 - end of helix removed outlier: 4.041A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 10 through 41 Processing helix chain 'DZ' and resid 50 through 95 Proline residue: DZ 57 - end of helix Proline residue: DZ 70 - end of helix removed outlier: 4.041A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) Processing helix chain 'D0' and resid 10 through 41 Processing helix chain 'D0' and resid 50 through 95 Proline residue: D0 57 - end of helix Proline residue: D0 70 - end of helix removed outlier: 4.041A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) Processing helix chain 'D1' and resid 10 through 41 Processing helix chain 'D1' and resid 50 through 95 Proline residue: D1 57 - end of helix Proline residue: D1 70 - end of helix removed outlier: 4.040A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) Processing helix chain 'D2' and resid 10 through 41 Processing helix chain 'D2' and resid 50 through 95 Proline residue: D2 57 - end of helix Proline residue: D2 70 - end of helix removed outlier: 4.040A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) Processing helix chain 'D3' and resid 10 through 41 Processing helix chain 'D3' and resid 50 through 95 Proline residue: D3 57 - end of helix Proline residue: D3 70 - end of helix removed outlier: 4.040A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) 12200 hydrogen bonds defined for protein. 36600 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: 46.22 Time building geometry restraints manager: 44.62 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: 39998 1.34 - 1.46: 20542 1.46 - 1.57: 78860 1.57 - 1.68: 0 1.68 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CG LEU n 26 " pdb=" CD2 LEU n 26 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.38e+00 bond pdb=" CG LEU T 26 " pdb=" CD2 LEU T 26 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.38e+00 bond pdb=" CG LEUAL 26 " pdb=" CD2 LEUAL 26 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.38e+00 bond pdb=" CG LEUB4 26 " pdb=" CD2 LEUB4 26 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.37e+00 bond pdb=" CG LEUB1 26 " pdb=" CD2 LEUB1 26 " ideal model delta sigma weight residual 1.521 1.482 0.039 3.30e-02 9.18e+02 1.37e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 98.02 - 104.67: 3000 104.67 - 111.32: 67221 111.32 - 117.97: 41029 117.97 - 124.62: 79150 124.62 - 131.27: 1400 Bond angle restraints: 191800 Sorted by residual: angle pdb=" CB LEUC9 26 " pdb=" CG LEUC9 26 " pdb=" CD2 LEUC9 26 " ideal model delta sigma weight residual 110.70 98.02 12.68 3.00e+00 1.11e-01 1.79e+01 angle pdb=" CB LEU z 26 " pdb=" CG LEU z 26 " pdb=" CD2 LEU z 26 " ideal model delta sigma weight residual 110.70 98.02 12.68 3.00e+00 1.11e-01 1.79e+01 angle pdb=" CB LEUAR 26 " pdb=" CG LEUAR 26 " pdb=" CD2 LEUAR 26 " ideal model delta sigma weight residual 110.70 98.02 12.68 3.00e+00 1.11e-01 1.79e+01 angle pdb=" CB LEUC6 26 " pdb=" CG LEUC6 26 " pdb=" CD2 LEUC6 26 " ideal model delta sigma weight residual 110.70 98.02 12.68 3.00e+00 1.11e-01 1.79e+01 angle pdb=" CB LEUCC 26 " pdb=" CG LEUCC 26 " pdb=" CD2 LEUCC 26 " ideal model delta sigma weight residual 110.70 98.02 12.68 3.00e+00 1.11e-01 1.79e+01 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.96: 68000 11.96 - 23.91: 7982 23.91 - 35.87: 3418 35.87 - 47.83: 600 47.83 - 59.79: 200 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" CA LEUDU 26 " pdb=" CB LEUDU 26 " pdb=" CG LEUDU 26 " pdb=" CD1 LEUDU 26 " ideal model delta sinusoidal sigma weight residual 60.00 119.79 -59.79 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA LEU K 26 " pdb=" CB LEU K 26 " pdb=" CG LEU K 26 " pdb=" CD1 LEU K 26 " ideal model delta sinusoidal sigma weight residual 60.00 119.78 -59.78 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA LEUA1 26 " pdb=" CB LEUA1 26 " pdb=" CG LEUA1 26 " pdb=" CD1 LEUA1 26 " ideal model delta sinusoidal sigma weight residual 60.00 119.78 -59.78 3 1.50e+01 4.44e-03 9.48e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 16202 0.035 - 0.069: 5284 0.069 - 0.104: 2922 0.104 - 0.139: 592 0.139 - 0.174: 200 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CG LEUCP 26 " pdb=" CB LEUCP 26 " pdb=" CD1 LEUCP 26 " pdb=" CD2 LEUCP 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.76 0.17 2.00e-01 2.50e+01 7.55e-01 chirality pdb=" CG LEUDV 26 " pdb=" CB LEUDV 26 " pdb=" CD1 LEUDV 26 " pdb=" CD2 LEUDV 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.76 0.17 2.00e-01 2.50e+01 7.51e-01 chirality pdb=" CG LEUA6 26 " pdb=" CB LEUA6 26 " pdb=" CD1 LEUA6 26 " pdb=" CD2 LEUA6 26 " both_signs ideal model delta sigma weight residual False -2.59 -2.76 0.17 2.00e-01 2.50e+01 7.46e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHEAK 69 " 0.027 5.00e-02 4.00e+02 4.07e-02 2.65e+00 pdb=" N PROAK 70 " -0.070 5.00e-02 4.00e+02 pdb=" CA PROAK 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PROAK 70 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE 2 69 " 0.027 5.00e-02 4.00e+02 4.06e-02 2.64e+00 pdb=" N PRO 2 70 " -0.070 5.00e-02 4.00e+02 pdb=" CA PRO 2 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO 2 70 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE Z 69 " 0.027 5.00e-02 4.00e+02 4.06e-02 2.64e+00 pdb=" N PRO Z 70 " -0.070 5.00e-02 4.00e+02 pdb=" CA PRO Z 70 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO Z 70 " 0.023 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 29784 2.77 - 3.30: 152941 3.30 - 3.83: 233084 3.83 - 4.37: 244795 4.37 - 4.90: 427226 Nonbonded interactions: 1087830 Sorted by model distance: nonbonded pdb=" O VALAG 63 " pdb=" OG SERAG 67 " model vdw 2.235 2.440 nonbonded pdb=" O VALAW 63 " pdb=" OG SERAW 67 " model vdw 2.235 2.440 nonbonded pdb=" O VALDJ 63 " pdb=" OG SERDJ 67 " model vdw 2.235 2.440 nonbonded pdb=" O VALAN 63 " pdb=" OG SERAN 67 " model vdw 2.235 2.440 nonbonded pdb=" O VAL g 63 " pdb=" OG SER g 67 " model vdw 2.235 2.440 ... (remaining 1087825 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: 4.560 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.140 Extract box with map and model: 21.900 Check model and map are aligned: 1.480 Set scattering table: 0.910 Process input model: 251.480 Find NCS groups from input model: 7.180 Set up NCS constraints: 4.490 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 294.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8682 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 140200 Z= 0.310 Angle : 0.850 12.680 191800 Z= 0.393 Chirality : 0.047 0.174 25200 Planarity : 0.006 0.041 23000 Dihedral : 13.478 59.785 46600 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 4.00 % Allowed : 5.33 % Favored : 90.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.06), residues: 18400 helix: 1.76 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.84 (0.06), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDN 56 PHE 0.013 0.002 PHECU 66 TYR 0.004 0.001 TYRDE 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 3600 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 3000 time to evaluate : 11.146 Fit side-chains REVERT: B 44 ASN cc_start: 0.9032 (m110) cc_final: 0.8686 (t0) REVERT: B 93 MET cc_start: 0.9036 (tpp) cc_final: 0.8724 (tpp) REVERT: B 95 LYS cc_start: 0.9303 (mmtt) cc_final: 0.8380 (tmtt) REVERT: C 44 ASN cc_start: 0.8976 (m110) cc_final: 0.8725 (t0) REVERT: C 95 LYS cc_start: 0.9399 (mmtt) cc_final: 0.8564 (tmtt) REVERT: D 44 ASN cc_start: 0.9045 (m110) cc_final: 0.8740 (t0) REVERT: D 95 LYS cc_start: 0.9321 (mmtt) cc_final: 0.8655 (tmtt) REVERT: E 34 PHE cc_start: 0.8719 (t80) cc_final: 0.8408 (t80) REVERT: E 44 ASN cc_start: 0.8993 (m110) cc_final: 0.8703 (t0) REVERT: E 95 LYS cc_start: 0.9357 (mmtt) cc_final: 0.8448 (tmtt) REVERT: F 8 PHE cc_start: 0.8093 (t80) cc_final: 0.7720 (t80) REVERT: F 34 PHE cc_start: 0.8662 (t80) cc_final: 0.8432 (t80) REVERT: F 44 ASN cc_start: 0.9007 (m110) cc_final: 0.8768 (t0) REVERT: F 95 LYS cc_start: 0.9304 (mmtt) cc_final: 0.8400 (tmtt) REVERT: G 44 ASN cc_start: 0.9101 (m110) cc_final: 0.8833 (t0) REVERT: G 93 MET cc_start: 0.9049 (tpp) cc_final: 0.8842 (tpp) REVERT: G 95 LYS cc_start: 0.9296 (mmtt) cc_final: 0.8454 (tmtt) REVERT: H 95 LYS cc_start: 0.9368 (mmtt) cc_final: 0.8482 (tmtt) REVERT: I 44 ASN cc_start: 0.9015 (m110) cc_final: 0.8777 (t0) REVERT: I 93 MET cc_start: 0.9004 (tpp) cc_final: 0.8755 (mmm) REVERT: J 8 PHE cc_start: 0.8129 (t80) cc_final: 0.7918 (t80) REVERT: J 34 PHE cc_start: 0.8800 (t80) cc_final: 0.8502 (t80) REVERT: K 44 ASN cc_start: 0.9004 (m110) cc_final: 0.8794 (t0) REVERT: L 44 ASN cc_start: 0.9061 (m110) cc_final: 0.8793 (t0) REVERT: L 93 MET cc_start: 0.9038 (tpp) cc_final: 0.8791 (tpp) REVERT: M 8 PHE cc_start: 0.7967 (t80) cc_final: 0.7678 (t80) REVERT: M 44 ASN cc_start: 0.8962 (m110) cc_final: 0.8689 (t0) REVERT: M 62 MET cc_start: 0.9018 (mmm) cc_final: 0.8798 (mmp) REVERT: N 44 ASN cc_start: 0.9054 (m110) cc_final: 0.8768 (t0) REVERT: O 34 PHE cc_start: 0.8746 (t80) cc_final: 0.8470 (t80) REVERT: O 44 ASN cc_start: 0.9101 (m110) cc_final: 0.8825 (t0) REVERT: O 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8789 (mmm) REVERT: P 34 PHE cc_start: 0.8790 (t80) cc_final: 0.8504 (t80) REVERT: P 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8853 (tpp) REVERT: R 44 ASN cc_start: 0.8996 (m110) cc_final: 0.8748 (t0) REVERT: R 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8815 (mmm) REVERT: U 34 PHE cc_start: 0.8740 (t80) cc_final: 0.8475 (t80) REVERT: U 62 MET cc_start: 0.8976 (mmm) cc_final: 0.8726 (mmp) REVERT: V 44 ASN cc_start: 0.8975 (m110) cc_final: 0.8735 (t0) REVERT: X 44 ASN cc_start: 0.8970 (m110) cc_final: 0.8705 (t0) REVERT: Y 44 ASN cc_start: 0.9108 (m110) cc_final: 0.8887 (t0) REVERT: Y 93 MET cc_start: 0.9098 (tpp) cc_final: 0.8847 (tpp) REVERT: Z 44 ASN cc_start: 0.9043 (m110) cc_final: 0.8826 (t0) REVERT: 0 93 MET cc_start: 0.9025 (tpp) cc_final: 0.8738 (tpp) REVERT: 1 44 ASN cc_start: 0.9059 (m110) cc_final: 0.8802 (t0) REVERT: 1 62 MET cc_start: 0.9067 (mmm) cc_final: 0.8820 (mmp) REVERT: 2 34 PHE cc_start: 0.8711 (t80) cc_final: 0.8309 (t80) REVERT: 2 93 MET cc_start: 0.9194 (tpp) cc_final: 0.8952 (mmm) REVERT: 3 44 ASN cc_start: 0.9040 (m110) cc_final: 0.8776 (t0) REVERT: 4 44 ASN cc_start: 0.9031 (m110) cc_final: 0.8827 (t0) REVERT: 4 93 MET cc_start: 0.9101 (tpp) cc_final: 0.8845 (tpp) REVERT: 5 44 ASN cc_start: 0.9086 (m110) cc_final: 0.8781 (t0) REVERT: 7 34 PHE cc_start: 0.8818 (t80) cc_final: 0.8402 (t80) REVERT: 8 93 MET cc_start: 0.9109 (tpp) cc_final: 0.8823 (tpp) REVERT: a 44 ASN cc_start: 0.9037 (m110) cc_final: 0.8830 (t0) REVERT: b 44 ASN cc_start: 0.9053 (m110) cc_final: 0.8771 (t0) REVERT: c 44 ASN cc_start: 0.8959 (m110) cc_final: 0.8753 (t0) REVERT: c 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8806 (mmm) REVERT: e 93 MET cc_start: 0.8961 (tpp) cc_final: 0.8517 (mpp) REVERT: f 34 PHE cc_start: 0.8681 (t80) cc_final: 0.8407 (t80) REVERT: f 44 ASN cc_start: 0.8985 (m110) cc_final: 0.8701 (t0) REVERT: f 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8761 (mmm) REVERT: g 44 ASN cc_start: 0.9149 (m110) cc_final: 0.8911 (t0) REVERT: g 93 MET cc_start: 0.8991 (tpp) cc_final: 0.8694 (tpp) REVERT: h 8 PHE cc_start: 0.7848 (t80) cc_final: 0.7562 (t80) REVERT: h 44 ASN cc_start: 0.9147 (m110) cc_final: 0.8931 (t0) REVERT: j 44 ASN cc_start: 0.8992 (m110) cc_final: 0.8715 (t0) REVERT: j 93 MET cc_start: 0.9070 (tpp) cc_final: 0.8841 (tpp) REVERT: k 34 PHE cc_start: 0.8766 (t80) cc_final: 0.8443 (t80) REVERT: k 44 ASN cc_start: 0.9071 (m110) cc_final: 0.8846 (t0) REVERT: m 93 MET cc_start: 0.9091 (tpp) cc_final: 0.8662 (tpp) REVERT: o 44 ASN cc_start: 0.8995 (m110) cc_final: 0.8777 (t0) REVERT: o 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8703 (tpp) REVERT: p 34 PHE cc_start: 0.8621 (t80) cc_final: 0.8392 (t80) REVERT: p 44 ASN cc_start: 0.9021 (m110) cc_final: 0.8791 (t0) REVERT: q 44 ASN cc_start: 0.9016 (m110) cc_final: 0.8773 (t0) REVERT: r 8 PHE cc_start: 0.7795 (t80) cc_final: 0.7522 (t80) REVERT: r 44 ASN cc_start: 0.8957 (m110) cc_final: 0.8716 (t0) REVERT: r 93 MET cc_start: 0.8955 (tpp) cc_final: 0.8734 (mmm) REVERT: s 44 ASN cc_start: 0.8999 (m110) cc_final: 0.8783 (t0) REVERT: t 44 ASN cc_start: 0.9050 (m110) cc_final: 0.8776 (t0) REVERT: t 93 MET cc_start: 0.9048 (tpp) cc_final: 0.8694 (tpp) REVERT: v 44 ASN cc_start: 0.9098 (m110) cc_final: 0.8853 (t0) REVERT: w 44 ASN cc_start: 0.8949 (m110) cc_final: 0.8746 (t0) REVERT: x 8 PHE cc_start: 0.7898 (t80) cc_final: 0.7638 (t80) REVERT: x 44 ASN cc_start: 0.9139 (m110) cc_final: 0.8927 (t0) REVERT: y 44 ASN cc_start: 0.9099 (m110) cc_final: 0.8825 (t0) REVERT: z 44 ASN cc_start: 0.9025 (m110) cc_final: 0.8756 (t0) REVERT: AA 44 ASN cc_start: 0.8963 (m110) cc_final: 0.8744 (t0) REVERT: AB 44 ASN cc_start: 0.9026 (m110) cc_final: 0.8806 (t0) REVERT: AC 34 PHE cc_start: 0.8723 (t80) cc_final: 0.8449 (t80) REVERT: AC 44 ASN cc_start: 0.9056 (m110) cc_final: 0.8829 (t0) REVERT: AD 44 ASN cc_start: 0.8978 (m110) cc_final: 0.8745 (t0) REVERT: AE 44 ASN cc_start: 0.9043 (m110) cc_final: 0.8757 (t0) REVERT: AG 44 ASN cc_start: 0.8944 (m110) cc_final: 0.8701 (t0) REVERT: AH 8 PHE cc_start: 0.7709 (t80) cc_final: 0.7397 (t80) REVERT: AI 44 ASN cc_start: 0.9124 (m110) cc_final: 0.8921 (t0) REVERT: AJ 44 ASN cc_start: 0.9084 (m110) cc_final: 0.8867 (t0) REVERT: AL 8 PHE cc_start: 0.7868 (t80) cc_final: 0.7636 (t80) REVERT: AL 44 ASN cc_start: 0.8911 (m110) cc_final: 0.8651 (t0) REVERT: AL 62 MET cc_start: 0.9013 (mmm) cc_final: 0.8735 (mmp) REVERT: AN 44 ASN cc_start: 0.8978 (m110) cc_final: 0.8728 (t0) REVERT: AN 93 MET cc_start: 0.8971 (tpp) cc_final: 0.8752 (mmm) REVERT: AO 44 ASN cc_start: 0.9018 (m110) cc_final: 0.8723 (t0) REVERT: AP 34 PHE cc_start: 0.8770 (t80) cc_final: 0.8535 (t80) REVERT: AQ 44 ASN cc_start: 0.8949 (m110) cc_final: 0.8678 (t0) REVERT: AR 44 ASN cc_start: 0.9017 (m110) cc_final: 0.8760 (t0) REVERT: AS 44 ASN cc_start: 0.9120 (m110) cc_final: 0.8783 (t0) REVERT: AT 44 ASN cc_start: 0.8987 (m110) cc_final: 0.8764 (t0) REVERT: AU 93 MET cc_start: 0.8927 (tpp) cc_final: 0.8641 (tpp) REVERT: AV 34 PHE cc_start: 0.8720 (t80) cc_final: 0.8402 (t80) REVERT: AV 44 ASN cc_start: 0.9028 (m110) cc_final: 0.8794 (t0) REVERT: AX 34 PHE cc_start: 0.8747 (t80) cc_final: 0.8415 (t80) REVERT: AX 44 ASN cc_start: 0.9010 (m110) cc_final: 0.8769 (t0) REVERT: AX 93 MET cc_start: 0.9050 (tpp) cc_final: 0.8831 (mmm) REVERT: AZ 44 ASN cc_start: 0.9109 (m110) cc_final: 0.8831 (t0) REVERT: A4 44 ASN cc_start: 0.9023 (m110) cc_final: 0.8776 (t0) REVERT: A4 93 MET cc_start: 0.8900 (tpp) cc_final: 0.8560 (mpp) REVERT: A7 44 ASN cc_start: 0.9045 (m110) cc_final: 0.8769 (t0) REVERT: A9 44 ASN cc_start: 0.9044 (m110) cc_final: 0.8817 (t0) REVERT: BA 44 ASN cc_start: 0.9008 (m110) cc_final: 0.8740 (t0) REVERT: BB 44 ASN cc_start: 0.8995 (m110) cc_final: 0.8733 (t0) REVERT: BC 44 ASN cc_start: 0.9036 (m110) cc_final: 0.8806 (t0) REVERT: BC 93 MET cc_start: 0.8999 (tpp) cc_final: 0.8788 (tpp) REVERT: BD 44 ASN cc_start: 0.9054 (m110) cc_final: 0.8826 (t0) REVERT: BE 44 ASN cc_start: 0.9000 (m110) cc_final: 0.8786 (t0) REVERT: BE 93 MET cc_start: 0.9021 (tpp) cc_final: 0.8724 (tpp) REVERT: BF 34 PHE cc_start: 0.8793 (t80) cc_final: 0.8346 (t80) REVERT: BF 44 ASN cc_start: 0.9147 (m110) cc_final: 0.8884 (t0) REVERT: BF 93 MET cc_start: 0.9020 (tpp) cc_final: 0.8737 (mmm) REVERT: BG 44 ASN cc_start: 0.9063 (m110) cc_final: 0.8839 (t0) REVERT: BH 34 PHE cc_start: 0.8770 (t80) cc_final: 0.8554 (t80) REVERT: BH 44 ASN cc_start: 0.8972 (m110) cc_final: 0.8734 (t0) REVERT: BJ 44 ASN cc_start: 0.9035 (m110) cc_final: 0.8809 (t0) REVERT: BK 44 ASN cc_start: 0.9025 (m110) cc_final: 0.8802 (t0) REVERT: BL 44 ASN cc_start: 0.9030 (m110) cc_final: 0.8816 (t0) REVERT: BM 44 ASN cc_start: 0.8880 (m110) cc_final: 0.8614 (t0) REVERT: BM 93 MET cc_start: 0.9008 (tpp) cc_final: 0.8744 (tpp) REVERT: BN 44 ASN cc_start: 0.9071 (m110) cc_final: 0.8807 (t0) REVERT: BO 44 ASN cc_start: 0.9043 (m110) cc_final: 0.8770 (t0) REVERT: BO 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8798 (tpp) REVERT: BP 34 PHE cc_start: 0.8710 (t80) cc_final: 0.8472 (t80) REVERT: BP 44 ASN cc_start: 0.9068 (m110) cc_final: 0.8867 (t0) REVERT: BQ 44 ASN cc_start: 0.9073 (m110) cc_final: 0.8820 (t0) REVERT: BR 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8540 (mpp) REVERT: BS 8 PHE cc_start: 0.7557 (t80) cc_final: 0.7229 (t80) REVERT: BT 44 ASN cc_start: 0.9005 (m110) cc_final: 0.8654 (t0) REVERT: BT 93 MET cc_start: 0.9082 (tpp) cc_final: 0.8762 (tpp) REVERT: BW 8 PHE cc_start: 0.7718 (t80) cc_final: 0.7498 (t80) REVERT: BW 44 ASN cc_start: 0.9101 (m110) cc_final: 0.8776 (t0) REVERT: BW 93 MET cc_start: 0.8916 (tpp) cc_final: 0.8583 (tpp) REVERT: BY 34 PHE cc_start: 0.8760 (t80) cc_final: 0.8549 (t80) REVERT: B0 93 MET cc_start: 0.9033 (tpp) cc_final: 0.8755 (tpp) REVERT: B1 44 ASN cc_start: 0.8978 (m110) cc_final: 0.8771 (t0) REVERT: B2 44 ASN cc_start: 0.9081 (m110) cc_final: 0.8861 (t0) REVERT: B4 8 PHE cc_start: 0.7955 (t80) cc_final: 0.7703 (t80) REVERT: B4 44 ASN cc_start: 0.9093 (m110) cc_final: 0.8789 (t0) REVERT: B4 93 MET cc_start: 0.8962 (tpp) cc_final: 0.8565 (mpp) REVERT: B5 44 ASN cc_start: 0.9082 (m110) cc_final: 0.8865 (t0) REVERT: B6 44 ASN cc_start: 0.9050 (m110) cc_final: 0.8799 (t0) REVERT: B8 44 ASN cc_start: 0.8990 (m110) cc_final: 0.8780 (t0) REVERT: B9 44 ASN cc_start: 0.8968 (m110) cc_final: 0.8723 (t0) REVERT: CA 8 PHE cc_start: 0.7550 (t80) cc_final: 0.7167 (t80) REVERT: CA 44 ASN cc_start: 0.9096 (m110) cc_final: 0.8858 (t0) REVERT: CB 8 PHE cc_start: 0.7907 (t80) cc_final: 0.7575 (t80) REVERT: CB 44 ASN cc_start: 0.8986 (m110) cc_final: 0.8766 (t0) REVERT: CB 93 MET cc_start: 0.9067 (tpp) cc_final: 0.8858 (tpp) REVERT: CF 34 PHE cc_start: 0.8780 (t80) cc_final: 0.8542 (t80) REVERT: CG 44 ASN cc_start: 0.9048 (m110) cc_final: 0.8839 (t0) REVERT: CH 44 ASN cc_start: 0.9057 (m110) cc_final: 0.8739 (t0) REVERT: CH 93 MET cc_start: 0.8959 (tpp) cc_final: 0.8480 (mpp) REVERT: CI 44 ASN cc_start: 0.9133 (m110) cc_final: 0.8877 (t0) REVERT: CJ 44 ASN cc_start: 0.9133 (m110) cc_final: 0.8807 (t0) REVERT: CK 93 MET cc_start: 0.9067 (tpp) cc_final: 0.8816 (tpp) REVERT: CL 44 ASN cc_start: 0.9040 (m110) cc_final: 0.8818 (t0) REVERT: CM 44 ASN cc_start: 0.9089 (m110) cc_final: 0.8854 (t0) REVERT: CP 44 ASN cc_start: 0.9162 (m110) cc_final: 0.8950 (t0) REVERT: CQ 93 MET cc_start: 0.9098 (tpp) cc_final: 0.8870 (tpp) REVERT: CR 44 ASN cc_start: 0.9087 (m110) cc_final: 0.8802 (t0) REVERT: CS 44 ASN cc_start: 0.9012 (m110) cc_final: 0.8790 (t0) REVERT: CT 44 ASN cc_start: 0.9129 (m110) cc_final: 0.8918 (t0) REVERT: CU 44 ASN cc_start: 0.8978 (m110) cc_final: 0.8691 (t0) REVERT: CX 44 ASN cc_start: 0.9005 (m110) cc_final: 0.8771 (t0) REVERT: CZ 44 ASN cc_start: 0.9021 (m110) cc_final: 0.8817 (t0) REVERT: C0 93 MET cc_start: 0.8970 (tpp) cc_final: 0.8755 (mmm) REVERT: C1 44 ASN cc_start: 0.9014 (m110) cc_final: 0.8738 (t0) REVERT: C2 44 ASN cc_start: 0.9226 (m110) cc_final: 0.8955 (t0) REVERT: C2 93 MET cc_start: 0.8936 (tpp) cc_final: 0.8666 (mpp) REVERT: C3 8 PHE cc_start: 0.7928 (t80) cc_final: 0.7634 (t80) REVERT: C5 26 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.9041 (mm) REVERT: C6 44 ASN cc_start: 0.9029 (m110) cc_final: 0.8814 (t0) REVERT: C7 44 ASN cc_start: 0.9094 (m110) cc_final: 0.8832 (t0) REVERT: C7 93 MET cc_start: 0.9091 (tpp) cc_final: 0.8862 (tpp) REVERT: C8 44 ASN cc_start: 0.9043 (m110) cc_final: 0.8793 (t0) REVERT: C8 93 MET cc_start: 0.9037 (tpp) cc_final: 0.8819 (tpp) REVERT: C9 44 ASN cc_start: 0.9151 (m110) cc_final: 0.8942 (t0) REVERT: DA 44 ASN cc_start: 0.8937 (m110) cc_final: 0.8729 (t0) REVERT: DB 34 PHE cc_start: 0.9003 (t80) cc_final: 0.8752 (t80) REVERT: DB 44 ASN cc_start: 0.9056 (m110) cc_final: 0.8792 (t0) REVERT: DC 44 ASN cc_start: 0.9035 (m110) cc_final: 0.8801 (t0) REVERT: DF 93 MET cc_start: 0.9060 (tpp) cc_final: 0.8857 (tpp) REVERT: DH 8 PHE cc_start: 0.7955 (t80) cc_final: 0.7564 (t80) REVERT: DH 44 ASN cc_start: 0.9108 (m110) cc_final: 0.8817 (t0) REVERT: DI 44 ASN cc_start: 0.9035 (m110) cc_final: 0.8720 (t0) REVERT: DI 93 MET cc_start: 0.9065 (tpp) cc_final: 0.8720 (tpp) REVERT: DJ 44 ASN cc_start: 0.9083 (m110) cc_final: 0.8813 (t0) REVERT: DK 44 ASN cc_start: 0.9111 (m110) cc_final: 0.8866 (t0) REVERT: DL 44 ASN cc_start: 0.8948 (m110) cc_final: 0.8701 (t0) REVERT: DL 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8617 (mpp) REVERT: DM 44 ASN cc_start: 0.9090 (m110) cc_final: 0.8858 (t0) REVERT: DN 44 ASN cc_start: 0.9117 (m110) cc_final: 0.8838 (t0) REVERT: DO 8 PHE cc_start: 0.7788 (t80) cc_final: 0.7484 (t80) REVERT: DO 44 ASN cc_start: 0.9086 (m110) cc_final: 0.8863 (t0) REVERT: DP 44 ASN cc_start: 0.9089 (m110) cc_final: 0.8848 (t0) REVERT: DQ 93 MET cc_start: 0.8993 (tpp) cc_final: 0.8480 (mpp) REVERT: DR 44 ASN cc_start: 0.8954 (m110) cc_final: 0.8725 (t0) REVERT: DS 34 PHE cc_start: 0.8972 (t80) cc_final: 0.8740 (t80) REVERT: DS 44 ASN cc_start: 0.9097 (m110) cc_final: 0.8774 (t0) REVERT: DT 8 PHE cc_start: 0.7602 (t80) cc_final: 0.7333 (t80) REVERT: DU 44 ASN cc_start: 0.9111 (m110) cc_final: 0.8831 (t0) REVERT: DV 44 ASN cc_start: 0.9171 (m110) cc_final: 0.8936 (t0) REVERT: DX 44 ASN cc_start: 0.9055 (m110) cc_final: 0.8839 (t0) REVERT: DY 93 MET cc_start: 0.8922 (tpp) cc_final: 0.8642 (tpp) REVERT: DZ 44 ASN cc_start: 0.9067 (m110) cc_final: 0.8830 (t0) REVERT: D0 44 ASN cc_start: 0.9117 (m110) cc_final: 0.8880 (t0) REVERT: D1 62 MET cc_start: 0.8745 (mmm) cc_final: 0.8498 (mmp) REVERT: D1 93 MET cc_start: 0.8926 (tpp) cc_final: 0.8708 (mmm) REVERT: D2 44 ASN cc_start: 0.9097 (m110) cc_final: 0.8788 (t0) outliers start: 600 outliers final: 353 residues processed: 3543 average time/residue: 1.0678 time to fit residues: 6812.5000 Evaluate side-chains 2779 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 2425 time to evaluate : 11.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 3.9990 chunk 1364 optimal weight: 10.0000 chunk 757 optimal weight: 5.9990 chunk 466 optimal weight: 10.0000 chunk 920 optimal weight: 4.9990 chunk 728 optimal weight: 5.9990 chunk 1410 optimal weight: 5.9990 chunk 545 optimal weight: 1.9990 chunk 857 optimal weight: 7.9990 chunk 1050 optimal weight: 0.9990 chunk 1634 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 56 HIS 9 56 HIS q 56 HIS r 56 HIS u 56 HIS AU 56 HIS A0 56 HIS B2 56 HIS B5 56 HIS B8 56 HIS C5 56 HIS DE 56 HIS DX 56 HIS D0 56 HIS D2 56 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8658 moved from start: 0.1670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 140200 Z= 0.265 Angle : 0.626 6.263 191800 Z= 0.328 Chirality : 0.043 0.134 25200 Planarity : 0.006 0.048 23000 Dihedral : 4.007 12.143 19000 Min Nonbonded Distance : 2.298 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.11 % Allowed : 11.04 % Favored : 88.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.43 (0.06), residues: 18400 helix: 2.71 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.45 (0.07), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDX 56 PHE 0.020 0.002 PHED1 68 TYR 0.008 0.001 TYR p 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 2864 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 2847 time to evaluate : 11.108 Fit side-chains REVERT: B 44 ASN cc_start: 0.8997 (m110) cc_final: 0.8766 (t0) REVERT: B 91 ILE cc_start: 0.9276 (mt) cc_final: 0.8952 (mt) REVERT: B 93 MET cc_start: 0.8959 (tpp) cc_final: 0.8623 (tpp) REVERT: B 95 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8519 (tmtt) REVERT: C 95 LYS cc_start: 0.9184 (mmtt) cc_final: 0.8496 (tmtt) REVERT: D 44 ASN cc_start: 0.8935 (m110) cc_final: 0.8734 (t0) REVERT: D 91 ILE cc_start: 0.9254 (mt) cc_final: 0.9049 (mt) REVERT: D 95 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8554 (tmtt) REVERT: E 91 ILE cc_start: 0.9291 (mt) cc_final: 0.9075 (mt) REVERT: E 95 LYS cc_start: 0.9221 (mmtt) cc_final: 0.8463 (tmtt) REVERT: F 91 ILE cc_start: 0.9226 (mt) cc_final: 0.8991 (mt) REVERT: F 95 LYS cc_start: 0.9072 (mmtt) cc_final: 0.8345 (tmtt) REVERT: G 95 LYS cc_start: 0.9005 (mmtt) cc_final: 0.8358 (tmtt) REVERT: H 44 ASN cc_start: 0.8867 (t0) cc_final: 0.8629 (t0) REVERT: H 95 LYS cc_start: 0.9151 (mmtt) cc_final: 0.8337 (tmtt) REVERT: J 44 ASN cc_start: 0.8697 (t0) cc_final: 0.8470 (t0) REVERT: L 93 MET cc_start: 0.8889 (tpp) cc_final: 0.8556 (tpp) REVERT: O 93 MET cc_start: 0.9000 (tpp) cc_final: 0.8627 (tpp) REVERT: P 34 PHE cc_start: 0.8664 (t80) cc_final: 0.8429 (t80) REVERT: P 44 ASN cc_start: 0.8843 (t0) cc_final: 0.8591 (t0) REVERT: Q 44 ASN cc_start: 0.8718 (t0) cc_final: 0.8515 (t0) REVERT: S 44 ASN cc_start: 0.8895 (t0) cc_final: 0.8688 (t0) REVERT: T 44 ASN cc_start: 0.8560 (t0) cc_final: 0.8347 (t0) REVERT: U 34 PHE cc_start: 0.8685 (t80) cc_final: 0.8438 (t80) REVERT: U 44 ASN cc_start: 0.8789 (t0) cc_final: 0.8533 (t0) REVERT: V 62 MET cc_start: 0.8997 (mmp) cc_final: 0.8788 (mmp) REVERT: W 44 ASN cc_start: 0.8794 (t0) cc_final: 0.8572 (t0) REVERT: X 93 MET cc_start: 0.9169 (tpp) cc_final: 0.8931 (tpp) REVERT: 2 34 PHE cc_start: 0.8647 (t80) cc_final: 0.8347 (t80) REVERT: 2 44 ASN cc_start: 0.8692 (t0) cc_final: 0.8456 (t0) REVERT: 5 44 ASN cc_start: 0.9029 (m110) cc_final: 0.8812 (t0) REVERT: 6 44 ASN cc_start: 0.8605 (t0) cc_final: 0.8350 (t0) REVERT: 7 34 PHE cc_start: 0.8705 (t80) cc_final: 0.8373 (t80) REVERT: 7 44 ASN cc_start: 0.8831 (t0) cc_final: 0.8588 (t0) REVERT: 8 44 ASN cc_start: 0.8914 (t0) cc_final: 0.8708 (t0) REVERT: 8 93 MET cc_start: 0.8952 (tpp) cc_final: 0.8668 (tpp) REVERT: b 44 ASN cc_start: 0.9012 (m110) cc_final: 0.8803 (t0) REVERT: d 44 ASN cc_start: 0.8695 (t0) cc_final: 0.8431 (t0) REVERT: e 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8553 (t0) REVERT: g 93 MET cc_start: 0.8932 (tpp) cc_final: 0.8574 (tmm) REVERT: i 44 ASN cc_start: 0.8889 (t0) cc_final: 0.8653 (t0) REVERT: k 34 PHE cc_start: 0.8747 (t80) cc_final: 0.8418 (t80) REVERT: l 44 ASN cc_start: 0.8964 (t0) cc_final: 0.8714 (t0) REVERT: m 44 ASN cc_start: 0.8859 (t0) cc_final: 0.8610 (t0) REVERT: m 93 MET cc_start: 0.8979 (tpp) cc_final: 0.8526 (tpp) REVERT: o 93 MET cc_start: 0.8963 (tpp) cc_final: 0.8743 (mmm) REVERT: t 44 ASN cc_start: 0.8994 (m110) cc_final: 0.8767 (t0) REVERT: t 93 MET cc_start: 0.8924 (tpp) cc_final: 0.8597 (tpp) REVERT: u 44 ASN cc_start: 0.8797 (t0) cc_final: 0.8534 (t0) REVERT: AE 44 ASN cc_start: 0.8978 (m110) cc_final: 0.8766 (t0) REVERT: AF 44 ASN cc_start: 0.8788 (t0) cc_final: 0.8502 (t0) REVERT: AH 44 ASN cc_start: 0.8835 (t0) cc_final: 0.8627 (t0) REVERT: AK 44 ASN cc_start: 0.8791 (t0) cc_final: 0.8554 (t0) REVERT: AM 44 ASN cc_start: 0.8775 (t0) cc_final: 0.8526 (t0) REVERT: AO 44 ASN cc_start: 0.8968 (m110) cc_final: 0.8756 (t0) REVERT: AP 44 ASN cc_start: 0.8795 (t0) cc_final: 0.8561 (t0) REVERT: AS 44 ASN cc_start: 0.9057 (m110) cc_final: 0.8832 (t0) REVERT: AX 34 PHE cc_start: 0.8527 (t80) cc_final: 0.8296 (t80) REVERT: AY 44 ASN cc_start: 0.8917 (t0) cc_final: 0.8680 (t0) REVERT: A0 44 ASN cc_start: 0.8871 (t0) cc_final: 0.8643 (t0) REVERT: A0 62 MET cc_start: 0.8937 (mmp) cc_final: 0.8729 (mmp) REVERT: A1 44 ASN cc_start: 0.8893 (t0) cc_final: 0.8692 (t0) REVERT: A2 44 ASN cc_start: 0.8789 (t0) cc_final: 0.8562 (t0) REVERT: A3 44 ASN cc_start: 0.8783 (t0) cc_final: 0.8581 (t0) REVERT: A4 93 MET cc_start: 0.8907 (tpp) cc_final: 0.8597 (mpp) REVERT: A5 44 ASN cc_start: 0.8774 (t0) cc_final: 0.8572 (t0) REVERT: A7 8 PHE cc_start: 0.7649 (t80) cc_final: 0.7421 (t80) REVERT: A8 44 ASN cc_start: 0.8777 (t0) cc_final: 0.8542 (t0) REVERT: A 44 ASN cc_start: 0.8795 (t0) cc_final: 0.8554 (t0) REVERT: BF 34 PHE cc_start: 0.8695 (t80) cc_final: 0.8324 (t80) REVERT: BI 44 ASN cc_start: 0.8795 (t0) cc_final: 0.8561 (t0) REVERT: BJ 8 PHE cc_start: 0.8033 (t80) cc_final: 0.7809 (t80) REVERT: BN 8 PHE cc_start: 0.7816 (t80) cc_final: 0.7597 (t80) REVERT: BO 93 MET cc_start: 0.8925 (tpp) cc_final: 0.8705 (tpp) REVERT: BP 44 ASN cc_start: 0.9115 (m110) cc_final: 0.8888 (t0) REVERT: BS 8 PHE cc_start: 0.7706 (t80) cc_final: 0.7442 (t80) REVERT: BS 44 ASN cc_start: 0.8781 (t0) cc_final: 0.8570 (t0) REVERT: BT 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8709 (tmm) REVERT: BU 44 ASN cc_start: 0.8693 (t0) cc_final: 0.8453 (t0) REVERT: BV 44 ASN cc_start: 0.8858 (t0) cc_final: 0.8586 (t0) REVERT: BW 44 ASN cc_start: 0.8987 (m110) cc_final: 0.8756 (t0) REVERT: BY 34 PHE cc_start: 0.8658 (t80) cc_final: 0.8451 (t80) REVERT: BY 44 ASN cc_start: 0.8994 (t0) cc_final: 0.8757 (t0) REVERT: BZ 44 ASN cc_start: 0.8806 (t0) cc_final: 0.8581 (t0) REVERT: B0 44 ASN cc_start: 0.8867 (t0) cc_final: 0.8623 (t0) REVERT: B3 44 ASN cc_start: 0.8852 (t0) cc_final: 0.8578 (t0) REVERT: B4 44 ASN cc_start: 0.9058 (m110) cc_final: 0.8853 (t0) REVERT: B4 93 MET cc_start: 0.8898 (tpp) cc_final: 0.8477 (mpp) REVERT: B7 44 ASN cc_start: 0.8807 (t0) cc_final: 0.8542 (t0) REVERT: CB 8 PHE cc_start: 0.7983 (t80) cc_final: 0.7626 (t80) REVERT: CC 44 ASN cc_start: 0.8880 (t0) cc_final: 0.8657 (t0) REVERT: CD 44 ASN cc_start: 0.8817 (t0) cc_final: 0.8569 (t0) REVERT: CE 44 ASN cc_start: 0.8888 (t0) cc_final: 0.8670 (t0) REVERT: CF 44 ASN cc_start: 0.8756 (t0) cc_final: 0.8545 (t0) REVERT: CH 44 ASN cc_start: 0.9009 (m110) cc_final: 0.8765 (t0) REVERT: CI 62 MET cc_start: 0.9138 (mmp) cc_final: 0.8891 (mmp) REVERT: CK 44 ASN cc_start: 0.8850 (t0) cc_final: 0.8596 (t0) REVERT: CN 44 ASN cc_start: 0.8717 (t0) cc_final: 0.8500 (t0) REVERT: CO 44 ASN cc_start: 0.8942 (t0) cc_final: 0.8709 (t0) REVERT: CQ 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8585 (t0) REVERT: CV 8 PHE cc_start: 0.7770 (t80) cc_final: 0.7527 (t80) REVERT: CV 44 ASN cc_start: 0.8915 (t0) cc_final: 0.8656 (t0) REVERT: CW 44 ASN cc_start: 0.8901 (t0) cc_final: 0.8684 (t0) REVERT: CY 44 ASN cc_start: 0.8893 (t0) cc_final: 0.8674 (t0) REVERT: CY 62 MET cc_start: 0.8987 (mmp) cc_final: 0.8712 (mmp) REVERT: C0 44 ASN cc_start: 0.8865 (t0) cc_final: 0.8614 (t0) REVERT: C0 93 MET cc_start: 0.8909 (tpp) cc_final: 0.8683 (mmm) REVERT: C2 93 MET cc_start: 0.8975 (tpp) cc_final: 0.8743 (tpp) REVERT: C3 8 PHE cc_start: 0.7889 (t80) cc_final: 0.7646 (t80) REVERT: C3 44 ASN cc_start: 0.8846 (t0) cc_final: 0.8581 (t0) REVERT: C4 44 ASN cc_start: 0.8892 (t0) cc_final: 0.8633 (t0) REVERT: C4 62 MET cc_start: 0.8878 (mmp) cc_final: 0.8624 (mmp) REVERT: C5 44 ASN cc_start: 0.8794 (t0) cc_final: 0.8563 (t0) REVERT: C8 62 MET cc_start: 0.9077 (mmp) cc_final: 0.8711 (mmp) REVERT: DD 44 ASN cc_start: 0.8755 (t0) cc_final: 0.8478 (t0) REVERT: DE 44 ASN cc_start: 0.8743 (t0) cc_final: 0.8522 (t0) REVERT: DF 44 ASN cc_start: 0.8812 (t0) cc_final: 0.8588 (t0) REVERT: DG 44 ASN cc_start: 0.8726 (t0) cc_final: 0.8464 (t0) REVERT: DI 44 ASN cc_start: 0.9002 (m110) cc_final: 0.8752 (t0) REVERT: DO 8 PHE cc_start: 0.7702 (t80) cc_final: 0.7467 (t80) REVERT: DQ 44 ASN cc_start: 0.8885 (t0) cc_final: 0.8587 (t0) REVERT: DS 34 PHE cc_start: 0.8886 (t80) cc_final: 0.8646 (t80) REVERT: DS 44 ASN cc_start: 0.9048 (m110) cc_final: 0.8807 (t0) REVERT: DT 44 ASN cc_start: 0.8972 (t0) cc_final: 0.8742 (t0) REVERT: DV 8 PHE cc_start: 0.7736 (t80) cc_final: 0.7534 (t80) REVERT: DW 44 ASN cc_start: 0.8826 (t0) cc_final: 0.8535 (t0) REVERT: DY 44 ASN cc_start: 0.8987 (t0) cc_final: 0.8765 (t0) REVERT: DZ 62 MET cc_start: 0.9049 (mmp) cc_final: 0.8774 (mmm) REVERT: D0 62 MET cc_start: 0.9016 (mmp) cc_final: 0.8781 (mmm) REVERT: D1 44 ASN cc_start: 0.8684 (t0) cc_final: 0.8405 (t0) REVERT: D1 62 MET cc_start: 0.8601 (mmm) cc_final: 0.8292 (mmp) REVERT: D2 44 ASN cc_start: 0.9006 (m110) cc_final: 0.8800 (t0) REVERT: D3 44 ASN cc_start: 0.8859 (t0) cc_final: 0.8638 (t0) REVERT: D3 62 MET cc_start: 0.8925 (mmp) cc_final: 0.8710 (mmm) outliers start: 17 outliers final: 0 residues processed: 2864 average time/residue: 1.1709 time to fit residues: 5959.0132 Evaluate side-chains 2218 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2218 time to evaluate : 11.138 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 7.9990 chunk 507 optimal weight: 5.9990 chunk 1360 optimal weight: 7.9990 chunk 1113 optimal weight: 1.9990 chunk 450 optimal weight: 20.0000 chunk 1637 optimal weight: 7.9990 chunk 1769 optimal weight: 8.9990 chunk 1458 optimal weight: 7.9990 chunk 1623 optimal weight: 9.9990 chunk 558 optimal weight: 10.0000 chunk 1313 optimal weight: 6.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: q 60 ASN B8 60 ASN C5 60 ASN DX 60 ASN D0 60 ASN D2 60 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8714 moved from start: 0.2087 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.052 140200 Z= 0.362 Angle : 0.722 10.152 191800 Z= 0.372 Chirality : 0.046 0.137 25200 Planarity : 0.006 0.050 23000 Dihedral : 3.948 12.573 19000 Min Nonbonded Distance : 2.274 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 0.12 % Allowed : 2.32 % Favored : 97.56 % 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: 2.87 (0.06), residues: 18400 helix: 3.02 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.40 (0.07), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISD0 56 PHE 0.018 0.002 PHE M 66 TYR 0.015 0.001 TYRCX 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 2369 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 2351 time to evaluate : 11.055 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.8942 (tpp) cc_final: 0.8701 (mmm) REVERT: B 95 LYS cc_start: 0.9182 (mmmt) cc_final: 0.8549 (tmtt) REVERT: C 95 LYS cc_start: 0.9208 (mmtt) cc_final: 0.8388 (tmtt) REVERT: D 95 LYS cc_start: 0.9210 (mmtt) cc_final: 0.8508 (tmtt) REVERT: E 44 ASN cc_start: 0.8839 (t0) cc_final: 0.8635 (t0) REVERT: E 95 LYS cc_start: 0.9136 (mmtt) cc_final: 0.8476 (tmtt) REVERT: F 95 LYS cc_start: 0.9235 (mmtt) cc_final: 0.8397 (tmtt) REVERT: G 95 LYS cc_start: 0.9132 (mmtt) cc_final: 0.8407 (tmtt) REVERT: H 93 MET cc_start: 0.9089 (mmm) cc_final: 0.8862 (mmm) REVERT: H 95 LYS cc_start: 0.9213 (mmtt) cc_final: 0.8448 (tmtt) REVERT: J 44 ASN cc_start: 0.8710 (t0) cc_final: 0.8504 (t0) REVERT: L 44 ASN cc_start: 0.8888 (t0) cc_final: 0.8670 (t0) REVERT: L 93 MET cc_start: 0.8941 (tpp) cc_final: 0.8641 (tpp) REVERT: M 44 ASN cc_start: 0.8884 (t0) cc_final: 0.8682 (t0) REVERT: M 62 MET cc_start: 0.9045 (mmp) cc_final: 0.8826 (mmp) REVERT: O 93 MET cc_start: 0.8960 (tpp) cc_final: 0.8733 (mmm) REVERT: P 44 ASN cc_start: 0.8872 (t0) cc_final: 0.8657 (t0) REVERT: Q 93 MET cc_start: 0.8436 (mpp) cc_final: 0.8192 (mpp) REVERT: S 73 TYR cc_start: 0.9397 (m-10) cc_final: 0.9150 (m-10) REVERT: T 44 ASN cc_start: 0.8734 (t0) cc_final: 0.8525 (t0) REVERT: U 34 PHE cc_start: 0.8675 (t80) cc_final: 0.8421 (t80) REVERT: U 44 ASN cc_start: 0.8836 (t0) cc_final: 0.8624 (t0) REVERT: X 93 MET cc_start: 0.9154 (tpp) cc_final: 0.8953 (tpp) REVERT: Z 44 ASN cc_start: 0.8808 (t0) cc_final: 0.8597 (t0) REVERT: 7 44 ASN cc_start: 0.8862 (t0) cc_final: 0.8645 (t0) REVERT: d 44 ASN cc_start: 0.8788 (t0) cc_final: 0.8577 (t0) REVERT: e 44 ASN cc_start: 0.8959 (t0) cc_final: 0.8719 (t0) REVERT: g 44 ASN cc_start: 0.9001 (t0) cc_final: 0.8799 (t0) REVERT: g 93 MET cc_start: 0.8928 (tpp) cc_final: 0.8565 (mmm) REVERT: h 44 ASN cc_start: 0.8793 (t0) cc_final: 0.8522 (t0) REVERT: i 44 ASN cc_start: 0.8962 (t0) cc_final: 0.8757 (t0) REVERT: k 34 PHE cc_start: 0.8683 (t80) cc_final: 0.8404 (t80) REVERT: k 44 ASN cc_start: 0.8924 (t0) cc_final: 0.8715 (t0) REVERT: l 44 ASN cc_start: 0.8976 (t0) cc_final: 0.8765 (t0) REVERT: m 44 ASN cc_start: 0.8873 (t0) cc_final: 0.8608 (t0) REVERT: s 44 ASN cc_start: 0.8898 (t0) cc_final: 0.8696 (t0) REVERT: t 93 MET cc_start: 0.8924 (tpp) cc_final: 0.8615 (tpp) REVERT: u 44 ASN cc_start: 0.8821 (t0) cc_final: 0.8620 (t0) REVERT: v 44 ASN cc_start: 0.8956 (t0) cc_final: 0.8735 (t0) REVERT: x 44 ASN cc_start: 0.8991 (t0) cc_final: 0.8782 (t0) REVERT: y 93 MET cc_start: 0.9096 (tpp) cc_final: 0.8840 (tpp) REVERT: AC 44 ASN cc_start: 0.8862 (t0) cc_final: 0.8646 (t0) REVERT: AF 44 ASN cc_start: 0.8895 (t0) cc_final: 0.8641 (t0) REVERT: AG 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8609 (t0) REVERT: AH 44 ASN cc_start: 0.8832 (t0) cc_final: 0.8623 (t0) REVERT: AH 62 MET cc_start: 0.9013 (mmm) cc_final: 0.8673 (mmm) REVERT: AK 44 ASN cc_start: 0.8903 (t0) cc_final: 0.8698 (t0) REVERT: AK 62 MET cc_start: 0.9071 (mmp) cc_final: 0.8853 (mmp) REVERT: AL 62 MET cc_start: 0.9062 (mmm) cc_final: 0.8857 (mmp) REVERT: AP 44 ASN cc_start: 0.8859 (t0) cc_final: 0.8645 (t0) REVERT: AV 44 ASN cc_start: 0.8879 (t0) cc_final: 0.8656 (t0) REVERT: AX 44 ASN cc_start: 0.8935 (t0) cc_final: 0.8735 (t0) REVERT: A4 93 MET cc_start: 0.8936 (tpp) cc_final: 0.8545 (mpp) REVERT: A7 8 PHE cc_start: 0.7743 (t80) cc_final: 0.7459 (t80) REVERT: A7 44 ASN cc_start: 0.8830 (t0) cc_final: 0.8621 (t0) REVERT: BA 44 ASN cc_start: 0.8865 (t0) cc_final: 0.8663 (t0) REVERT: BB 44 ASN cc_start: 0.8837 (t0) cc_final: 0.8630 (t0) REVERT: BN 44 ASN cc_start: 0.8878 (t0) cc_final: 0.8677 (t0) REVERT: BO 44 ASN cc_start: 0.8824 (t0) cc_final: 0.8623 (t0) REVERT: BO 93 MET cc_start: 0.8903 (tpp) cc_final: 0.8689 (mmm) REVERT: BS 8 PHE cc_start: 0.7819 (t80) cc_final: 0.7552 (t80) REVERT: BT 44 ASN cc_start: 0.8940 (t0) cc_final: 0.8736 (t0) REVERT: BT 93 MET cc_start: 0.8925 (tpp) cc_final: 0.8673 (tmm) REVERT: BU 44 ASN cc_start: 0.8774 (t0) cc_final: 0.8573 (t0) REVERT: BV 44 ASN cc_start: 0.8958 (t0) cc_final: 0.8710 (t0) REVERT: BY 44 ASN cc_start: 0.8973 (t0) cc_final: 0.8773 (t0) REVERT: B0 44 ASN cc_start: 0.8880 (t0) cc_final: 0.8626 (t0) REVERT: B1 62 MET cc_start: 0.9073 (mmp) cc_final: 0.8773 (mmp) REVERT: B2 62 MET cc_start: 0.9008 (mmm) cc_final: 0.8791 (mmm) REVERT: B3 44 ASN cc_start: 0.8921 (t0) cc_final: 0.8703 (t0) REVERT: B7 44 ASN cc_start: 0.8915 (t0) cc_final: 0.8681 (t0) REVERT: CA 26 LEU cc_start: 0.9366 (mt) cc_final: 0.9161 (mp) REVERT: CD 8 PHE cc_start: 0.7976 (t80) cc_final: 0.7774 (t80) REVERT: CD 44 ASN cc_start: 0.8887 (t0) cc_final: 0.8655 (t0) REVERT: CL 44 ASN cc_start: 0.8908 (t0) cc_final: 0.8693 (t0) REVERT: CM 44 ASN cc_start: 0.8960 (t0) cc_final: 0.8756 (t0) REVERT: CT 44 ASN cc_start: 0.8918 (t0) cc_final: 0.8713 (t0) REVERT: CU 44 ASN cc_start: 0.8824 (t0) cc_final: 0.8619 (t0) REVERT: CV 44 ASN cc_start: 0.9011 (t0) cc_final: 0.8799 (t0) REVERT: CX 44 ASN cc_start: 0.8850 (t0) cc_final: 0.8648 (t0) REVERT: C2 93 MET cc_start: 0.8901 (tpp) cc_final: 0.8670 (tpp) REVERT: C3 8 PHE cc_start: 0.7944 (t80) cc_final: 0.7699 (t80) REVERT: C3 44 ASN cc_start: 0.8827 (t0) cc_final: 0.8608 (t0) REVERT: C4 44 ASN cc_start: 0.8989 (t0) cc_final: 0.8788 (t0) REVERT: C7 44 ASN cc_start: 0.8980 (t0) cc_final: 0.8750 (t0) REVERT: C9 44 ASN cc_start: 0.8947 (t0) cc_final: 0.8736 (t0) REVERT: DB 44 ASN cc_start: 0.8841 (t0) cc_final: 0.8623 (t0) REVERT: DD 44 ASN cc_start: 0.8790 (t0) cc_final: 0.8559 (t0) REVERT: DG 44 ASN cc_start: 0.8780 (t0) cc_final: 0.8579 (t0) REVERT: DH 62 MET cc_start: 0.9012 (mmp) cc_final: 0.8541 (mmp) REVERT: DL 44 ASN cc_start: 0.8838 (t0) cc_final: 0.8627 (t0) REVERT: DM 44 ASN cc_start: 0.8992 (t0) cc_final: 0.8789 (t0) REVERT: DO 8 PHE cc_start: 0.7725 (t80) cc_final: 0.7441 (t80) REVERT: DP 93 MET cc_start: 0.9158 (tpp) cc_final: 0.8908 (tpp) REVERT: DQ 44 ASN cc_start: 0.9002 (t0) cc_final: 0.8760 (t0) REVERT: DW 44 ASN cc_start: 0.8812 (t0) cc_final: 0.8588 (t0) REVERT: DX 44 ASN cc_start: 0.8952 (t0) cc_final: 0.8706 (t0) REVERT: DZ 62 MET cc_start: 0.9005 (mmp) cc_final: 0.8702 (mmm) REVERT: D1 44 ASN cc_start: 0.8736 (t0) cc_final: 0.8496 (t0) REVERT: D3 62 MET cc_start: 0.8971 (mmp) cc_final: 0.8763 (mmm) outliers start: 18 outliers final: 0 residues processed: 2369 average time/residue: 1.1481 time to fit residues: 4807.1255 Evaluate side-chains 2073 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2073 time to evaluate : 11.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.9990 chunk 1231 optimal weight: 4.9990 chunk 849 optimal weight: 6.9990 chunk 181 optimal weight: 5.9990 chunk 781 optimal weight: 5.9990 chunk 1099 optimal weight: 5.9990 chunk 1643 optimal weight: 5.9990 chunk 1739 optimal weight: 4.9990 chunk 858 optimal weight: 8.9990 chunk 1557 optimal weight: 0.0470 chunk 468 optimal weight: 20.0000 overall best weight: 3.4086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS C 56 HIS D 56 HIS E 56 HIS F 56 HIS G 56 HIS H 56 HIS I 56 HIS J 56 HIS K 56 HIS M 56 HIS N 60 ASN P 56 HIS Q 56 HIS R 56 HIS S 56 HIS U 56 HIS V 56 HIS W 56 HIS Y 56 HIS Z 56 HIS 0 56 HIS 2 56 HIS 3 56 HIS 4 56 HIS 5 56 HIS 7 56 HIS 8 56 HIS 9 60 ASN a 56 HIS c 56 HIS d 56 HIS f 56 HIS g 56 HIS h 56 HIS i 56 HIS l 56 HIS m 56 HIS n 56 HIS o 56 HIS p 56 HIS r 60 ASN s 56 HIS t 56 HIS u 60 ASN v 56 HIS y 56 HIS AA 56 HIS AC 56 HIS AD 56 HIS AE 56 HIS AF 56 HIS AG 56 HIS AI 56 HIS AK 56 HIS AL 56 HIS AM 56 HIS AQ 56 HIS AR 56 HIS AT 56 HIS AU 60 ASN AV 56 HIS AW 56 HIS AX 56 HIS AY 56 HIS AZ 56 HIS A0 60 ASN A3 56 HIS A5 56 HIS A6 56 HIS A7 56 HIS A8 56 HIS A9 56 HIS BA 56 HIS BB 56 HIS BC 56 HIS A 56 HIS BD 56 HIS BF 56 HIS BG 56 HIS BH 56 HIS BI 56 HIS BL 56 HIS BN 56 HIS BO 56 HIS BP 56 HIS BQ 56 HIS BS 56 HIS BT 56 HIS BU 56 HIS BX 56 HIS BY 56 HIS B0 56 HIS B1 56 HIS B2 60 ASN B3 56 HIS B5 60 ASN B6 56 HIS B7 56 HIS CB 56 HIS CC 56 HIS CE 56 HIS CF 56 HIS CG 56 HIS CH 56 HIS CI 56 HIS CJ 56 HIS CK 56 HIS CM 56 HIS CN 56 HIS CO 56 HIS CP 56 HIS CQ 56 HIS CT 56 HIS CU 56 HIS CW 56 HIS CX 56 HIS CY 56 HIS CZ 56 HIS C0 56 HIS C1 56 HIS C2 56 HIS C3 56 HIS C4 56 HIS C6 56 HIS C7 56 HIS C9 56 HIS DA 56 HIS DB 56 HIS DC 56 HIS DE 60 ASN DF 56 HIS DG 56 HIS DH 56 HIS DJ 56 HIS DK 56 HIS DM 56 HIS DN 56 HIS DO 56 HIS DP 56 HIS DR 56 HIS DS 56 HIS DT 56 HIS DU 56 HIS DV 56 HIS DW 56 HIS DY 56 HIS DZ 56 HIS D1 56 HIS D3 56 HIS Total number of N/Q/H flips: 150 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.2402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 140200 Z= 0.256 Angle : 0.654 11.638 191800 Z= 0.336 Chirality : 0.044 0.183 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.951 13.238 19000 Min Nonbonded Distance : 2.283 Molprobity Statistics. All-atom Clashscore : 9.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.46 % Favored : 94.54 % Rotamer: Outliers : 0.13 % Allowed : 7.31 % Favored : 92.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.06 (0.06), residues: 18400 helix: 3.17 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.48 (0.07), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HISCP 56 PHE 0.020 0.002 PHEDY 68 TYR 0.009 0.001 TYR J 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 2510 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 2491 time to evaluate : 9.856 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 95 LYS cc_start: 0.9104 (mmmt) cc_final: 0.8475 (tmtt) REVERT: C 95 LYS cc_start: 0.9236 (mmtt) cc_final: 0.8298 (tmtt) REVERT: D 95 LYS cc_start: 0.9197 (mmtt) cc_final: 0.8491 (tmtt) REVERT: E 95 LYS cc_start: 0.9212 (mmtt) cc_final: 0.8417 (tmtt) REVERT: F 34 PHE cc_start: 0.8571 (t80) cc_final: 0.8210 (t80) REVERT: F 91 ILE cc_start: 0.9236 (mt) cc_final: 0.8997 (mt) REVERT: F 95 LYS cc_start: 0.9251 (mmtt) cc_final: 0.8270 (tmtt) REVERT: G 95 LYS cc_start: 0.9123 (mmtt) cc_final: 0.8299 (tmtt) REVERT: H 95 LYS cc_start: 0.9167 (mmtt) cc_final: 0.8468 (tmtt) REVERT: J 44 ASN cc_start: 0.8707 (t0) cc_final: 0.8505 (t0) REVERT: M 44 ASN cc_start: 0.8859 (t0) cc_final: 0.8659 (t0) REVERT: O 93 MET cc_start: 0.8847 (tpp) cc_final: 0.8543 (tmm) REVERT: T 44 ASN cc_start: 0.8768 (t0) cc_final: 0.8566 (t0) REVERT: V 62 MET cc_start: 0.8994 (mmp) cc_final: 0.8720 (mmp) REVERT: Z 62 MET cc_start: 0.9016 (mmp) cc_final: 0.8814 (mmp) REVERT: 1 91 ILE cc_start: 0.9327 (mt) cc_final: 0.9125 (mt) REVERT: 2 62 MET cc_start: 0.9015 (mmp) cc_final: 0.8767 (mmm) REVERT: d 44 ASN cc_start: 0.8780 (t0) cc_final: 0.8572 (t0) REVERT: e 44 ASN cc_start: 0.8978 (t0) cc_final: 0.8754 (t0) REVERT: g 93 MET cc_start: 0.8835 (tpp) cc_final: 0.8478 (tmm) REVERT: h 44 ASN cc_start: 0.8768 (t0) cc_final: 0.8536 (t0) REVERT: k 44 ASN cc_start: 0.8855 (t0) cc_final: 0.8648 (t0) REVERT: m 44 ASN cc_start: 0.8904 (t0) cc_final: 0.8648 (t0) REVERT: o 8 PHE cc_start: 0.7889 (t80) cc_final: 0.7555 (t80) REVERT: s 44 ASN cc_start: 0.8842 (t0) cc_final: 0.8619 (t0) REVERT: v 44 ASN cc_start: 0.8944 (t0) cc_final: 0.8728 (t0) REVERT: y 93 MET cc_start: 0.9225 (tpp) cc_final: 0.8957 (tpp) REVERT: AC 44 ASN cc_start: 0.8868 (t0) cc_final: 0.8661 (t0) REVERT: AE 62 MET cc_start: 0.8938 (mmp) cc_final: 0.8732 (mmp) REVERT: AF 44 ASN cc_start: 0.8930 (t0) cc_final: 0.8686 (t0) REVERT: AK 44 ASN cc_start: 0.8893 (t0) cc_final: 0.8688 (t0) REVERT: AL 8 PHE cc_start: 0.7768 (t80) cc_final: 0.7472 (t80) REVERT: AL 44 ASN cc_start: 0.8771 (t0) cc_final: 0.8570 (t0) REVERT: A3 93 MET cc_start: 0.9068 (tpp) cc_final: 0.8829 (mmm) REVERT: A7 44 ASN cc_start: 0.8848 (t0) cc_final: 0.8636 (t0) REVERT: BI 44 ASN cc_start: 0.8844 (t0) cc_final: 0.8638 (t0) REVERT: BI 95 LYS cc_start: 0.9141 (mmmt) cc_final: 0.8835 (mmmt) REVERT: BM 93 MET cc_start: 0.9105 (tpt) cc_final: 0.8860 (mmm) REVERT: BN 8 PHE cc_start: 0.7950 (t80) cc_final: 0.7708 (t80) REVERT: BN 44 ASN cc_start: 0.8855 (t0) cc_final: 0.8650 (t0) REVERT: BP 44 ASN cc_start: 0.8928 (t0) cc_final: 0.8721 (t0) REVERT: BS 8 PHE cc_start: 0.8041 (t80) cc_final: 0.7774 (t80) REVERT: BT 44 ASN cc_start: 0.8897 (t0) cc_final: 0.8684 (t0) REVERT: BV 44 ASN cc_start: 0.8968 (t0) cc_final: 0.8763 (t0) REVERT: B0 44 ASN cc_start: 0.8880 (t0) cc_final: 0.8651 (t0) REVERT: B1 34 PHE cc_start: 0.8631 (t80) cc_final: 0.8401 (t80) REVERT: B1 93 MET cc_start: 0.9157 (tpp) cc_final: 0.8781 (tpp) REVERT: B3 44 ASN cc_start: 0.8925 (t0) cc_final: 0.8702 (t0) REVERT: B5 62 MET cc_start: 0.8973 (mmp) cc_final: 0.8711 (mmp) REVERT: B7 44 ASN cc_start: 0.8901 (t0) cc_final: 0.8664 (t0) REVERT: CA 44 ASN cc_start: 0.9015 (t0) cc_final: 0.8815 (t0) REVERT: CB 8 PHE cc_start: 0.8021 (t80) cc_final: 0.7711 (t80) REVERT: CC 44 ASN cc_start: 0.8877 (t0) cc_final: 0.8660 (t0) REVERT: CD 44 ASN cc_start: 0.8906 (t0) cc_final: 0.8686 (t0) REVERT: CE 44 ASN cc_start: 0.8909 (t0) cc_final: 0.8705 (t0) REVERT: CQ 44 ASN cc_start: 0.8874 (t0) cc_final: 0.8671 (t0) REVERT: CV 44 ASN cc_start: 0.8967 (t0) cc_final: 0.8766 (t0) REVERT: CX 44 ASN cc_start: 0.8867 (t0) cc_final: 0.8665 (t0) REVERT: CX 62 MET cc_start: 0.9010 (mmp) cc_final: 0.8799 (mmp) REVERT: CY 62 MET cc_start: 0.8983 (mmp) cc_final: 0.8711 (mmp) REVERT: C3 44 ASN cc_start: 0.8834 (t0) cc_final: 0.8616 (t0) REVERT: C4 44 ASN cc_start: 0.8871 (t0) cc_final: 0.8640 (t0) REVERT: C4 62 MET cc_start: 0.8894 (mmp) cc_final: 0.8633 (mmp) REVERT: C8 95 LYS cc_start: 0.9213 (mmmt) cc_final: 0.8986 (mmtt) REVERT: DA 44 ASN cc_start: 0.8857 (t0) cc_final: 0.8624 (t0) REVERT: DD 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8594 (t0) REVERT: DG 44 ASN cc_start: 0.8845 (t0) cc_final: 0.8643 (t0) REVERT: DH 62 MET cc_start: 0.8960 (mmp) cc_final: 0.8760 (mmp) REVERT: DK 93 MET cc_start: 0.9181 (tpp) cc_final: 0.8759 (tpp) REVERT: DL 44 ASN cc_start: 0.8869 (t0) cc_final: 0.8666 (t0) REVERT: DM 95 LYS cc_start: 0.9093 (mmmt) cc_final: 0.8865 (mmmt) REVERT: DN 62 MET cc_start: 0.9040 (mmp) cc_final: 0.8781 (mmp) REVERT: DO 8 PHE cc_start: 0.7754 (t80) cc_final: 0.7450 (t80) REVERT: DO 44 ASN cc_start: 0.8939 (t0) cc_final: 0.8726 (t0) REVERT: DP 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8787 (tpp) REVERT: DQ 44 ASN cc_start: 0.9011 (t0) cc_final: 0.8776 (t0) REVERT: DR 8 PHE cc_start: 0.7756 (t80) cc_final: 0.7544 (t80) REVERT: DS 44 ASN cc_start: 0.9070 (t0) cc_final: 0.8864 (t0) REVERT: DW 44 ASN cc_start: 0.8837 (t0) cc_final: 0.8621 (t0) REVERT: DX 44 ASN cc_start: 0.8950 (t0) cc_final: 0.8716 (t0) REVERT: DZ 62 MET cc_start: 0.9008 (mmp) cc_final: 0.8728 (mmm) REVERT: D0 62 MET cc_start: 0.8731 (mmt) cc_final: 0.8438 (mmm) REVERT: D1 44 ASN cc_start: 0.8727 (t0) cc_final: 0.8500 (t0) REVERT: D3 44 ASN cc_start: 0.8837 (t0) cc_final: 0.8633 (t0) REVERT: D3 62 MET cc_start: 0.9013 (mmp) cc_final: 0.8794 (mmm) outliers start: 19 outliers final: 0 residues processed: 2509 average time/residue: 1.1394 time to fit residues: 5047.3992 Evaluate side-chains 2184 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2184 time to evaluate : 11.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 9.9990 chunk 987 optimal weight: 1.9990 chunk 25 optimal weight: 6.9990 chunk 1295 optimal weight: 1.9990 chunk 717 optimal weight: 0.9990 chunk 1484 optimal weight: 6.9990 chunk 1202 optimal weight: 6.9990 chunk 2 optimal weight: 2.9990 chunk 888 optimal weight: 1.9990 chunk 1561 optimal weight: 10.0000 chunk 439 optimal weight: 0.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN D 60 ASN G 60 ASN H 60 ASN I 60 ASN J 60 ASN K 60 ASN L 56 HIS M 60 ASN O 56 HIS P 60 ASN Q 60 ASN R 60 ASN S 60 ASN T 56 HIS U 60 ASN V 60 ASN W 60 ASN X 56 HIS Y 60 ASN 1 56 HIS 2 60 ASN 3 60 ASN 4 60 ASN 5 60 ASN 6 56 HIS 7 60 ASN 8 60 ASN a 60 ASN b 56 HIS c 60 ASN e 56 HIS f 60 ASN g 60 ASN h 60 ASN j 56 HIS k 56 HIS l 60 ASN m 60 ASN n 60 ASN o 60 ASN p 60 ASN s 60 ASN v 60 ASN w 56 HIS x 56 HIS y 60 ASN z 56 HIS AA 60 ASN AC 60 ASN AD 60 ASN AE 60 ASN AF 60 ASN AH 56 HIS AI 60 ASN AJ 56 HIS AK 60 ASN AL 60 ASN AM 60 ASN AN 56 HIS AO 56 HIS AP 56 HIS AQ 60 ASN AR 60 ASN AS 56 HIS AT 60 ASN AV 60 ASN AW 60 ASN AZ 60 ASN A1 56 HIS A2 56 HIS A3 60 ASN A4 56 HIS A5 60 ASN A6 60 ASN A7 60 ASN A8 60 ASN BB 60 ASN BC 60 ASN A 60 ASN BD 60 ASN BE 56 HIS BF 60 ASN BG 60 ASN BH 60 ASN BI 60 ASN BJ 56 HIS BK 56 HIS BL 60 ASN BM 56 HIS BO 60 ASN BP 60 ASN BR 56 HIS BS 60 ASN BT 60 ASN BU 60 ASN BV 56 HIS BW 56 HIS BX 60 ASN BY 60 ASN BZ 56 HIS B0 60 ASN B1 60 ASN B3 60 ASN B4 56 HIS B6 60 ASN B7 60 ASN B9 56 HIS CA 56 HIS CC 60 ASN CD 56 HIS CE 60 ASN CF 60 ASN CG 60 ASN CH 60 ASN CI 60 ASN CK 60 ASN CL 56 HIS CN 60 ASN CO 60 ASN CP 60 ASN CR 56 HIS CS 56 HIS CT 60 ASN CU 60 ASN CV 56 HIS CX 60 ASN CY 60 ASN CZ 60 ASN C0 60 ASN C1 60 ASN C2 60 ASN C3 60 ASN C4 60 ASN C6 60 ASN C7 60 ASN C8 56 HIS C9 60 ASN DA 60 ASN DB 60 ASN DC 60 ASN DD 56 HIS DF 60 ASN DG 60 ASN DH 60 ASN DI 56 HIS DJ 60 ASN DL 56 HIS DM 60 ASN DN 60 ASN DO 60 ASN DP 60 ASN DQ 56 HIS DR 60 ASN DT 60 ASN DV 60 ASN DY 60 ASN DZ 60 ASN D1 60 ASN D3 60 ASN Total number of N/Q/H flips: 160 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8639 moved from start: 0.2738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 140200 Z= 0.214 Angle : 0.654 10.091 191800 Z= 0.332 Chirality : 0.045 0.140 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.948 13.573 19000 Min Nonbonded Distance : 2.306 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 0.11 % Allowed : 3.61 % Favored : 96.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.85 (0.06), residues: 18400 helix: 2.95 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.40 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS e 56 PHE 0.023 0.002 PHEDX 68 TYR 0.008 0.001 TYRB0 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 2684 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 2667 time to evaluate : 11.020 Fit side-chains revert: symmetry clash REVERT: B 95 LYS cc_start: 0.9064 (mmmt) cc_final: 0.8401 (tmtt) REVERT: C 95 LYS cc_start: 0.9176 (mmtt) cc_final: 0.8254 (tmtt) REVERT: D 95 LYS cc_start: 0.9176 (mmtt) cc_final: 0.8313 (tmtt) REVERT: E 95 LYS cc_start: 0.9062 (mmtt) cc_final: 0.8272 (tmtt) REVERT: F 8 PHE cc_start: 0.8145 (t80) cc_final: 0.7824 (t80) REVERT: F 34 PHE cc_start: 0.8537 (t80) cc_final: 0.8209 (t80) REVERT: F 91 ILE cc_start: 0.9203 (mt) cc_final: 0.8921 (mt) REVERT: F 95 LYS cc_start: 0.9185 (mmtt) cc_final: 0.8215 (tmtt) REVERT: G 95 LYS cc_start: 0.9077 (mmtt) cc_final: 0.8212 (tmtt) REVERT: H 95 LYS cc_start: 0.9165 (mmtt) cc_final: 0.8293 (tmtt) REVERT: J 44 ASN cc_start: 0.8692 (t0) cc_final: 0.8482 (t0) REVERT: M 44 ASN cc_start: 0.8843 (t0) cc_final: 0.8635 (t0) REVERT: O 93 MET cc_start: 0.8697 (tpp) cc_final: 0.8445 (tmm) REVERT: P 8 PHE cc_start: 0.7945 (t80) cc_final: 0.7549 (t80) REVERT: S 44 ASN cc_start: 0.8862 (t0) cc_final: 0.8644 (t0) REVERT: S 62 MET cc_start: 0.9011 (mmp) cc_final: 0.8573 (mmp) REVERT: V 62 MET cc_start: 0.8986 (mmp) cc_final: 0.8757 (mmp) REVERT: Y 93 MET cc_start: 0.8894 (mmm) cc_final: 0.8680 (tmm) REVERT: 7 34 PHE cc_start: 0.8695 (t80) cc_final: 0.8357 (t80) REVERT: 8 8 PHE cc_start: 0.7822 (t80) cc_final: 0.7573 (t80) REVERT: a 44 ASN cc_start: 0.8821 (t0) cc_final: 0.8617 (t0) REVERT: d 44 ASN cc_start: 0.8763 (t0) cc_final: 0.8546 (t0) REVERT: e 44 ASN cc_start: 0.8962 (t0) cc_final: 0.8730 (t0) REVERT: g 44 ASN cc_start: 0.8963 (t0) cc_final: 0.8756 (t0) REVERT: h 44 ASN cc_start: 0.8814 (t0) cc_final: 0.8594 (t0) REVERT: i 44 ASN cc_start: 0.8891 (t0) cc_final: 0.8676 (t0) REVERT: k 34 PHE cc_start: 0.8621 (t80) cc_final: 0.8335 (t80) REVERT: k 44 ASN cc_start: 0.8869 (t0) cc_final: 0.8668 (t0) REVERT: m 44 ASN cc_start: 0.8879 (t0) cc_final: 0.8613 (t0) REVERT: m 66 PHE cc_start: 0.8634 (m-10) cc_final: 0.8401 (m-10) REVERT: o 8 PHE cc_start: 0.7761 (t80) cc_final: 0.7452 (t80) REVERT: r 8 PHE cc_start: 0.7673 (t80) cc_final: 0.7383 (t80) REVERT: y 62 MET cc_start: 0.8961 (mmp) cc_final: 0.8576 (mmp) REVERT: y 93 MET cc_start: 0.9163 (tpp) cc_final: 0.8876 (tpp) REVERT: z 91 ILE cc_start: 0.9297 (mt) cc_final: 0.9081 (mt) REVERT: AF 34 PHE cc_start: 0.8757 (t80) cc_final: 0.8411 (t80) REVERT: AF 44 ASN cc_start: 0.8883 (t0) cc_final: 0.8645 (t0) REVERT: AH 44 ASN cc_start: 0.8904 (t0) cc_final: 0.8700 (t0) REVERT: AK 44 ASN cc_start: 0.8883 (t0) cc_final: 0.8671 (t0) REVERT: AL 8 PHE cc_start: 0.7760 (t80) cc_final: 0.7415 (t80) REVERT: AR 8 PHE cc_start: 0.7783 (t80) cc_final: 0.7531 (t80) REVERT: AR 62 MET cc_start: 0.9005 (mmp) cc_final: 0.8771 (mmp) REVERT: AY 8 PHE cc_start: 0.7884 (t80) cc_final: 0.7583 (t80) REVERT: A2 62 MET cc_start: 0.8978 (mmp) cc_final: 0.8763 (mmp) REVERT: A2 91 ILE cc_start: 0.9295 (mt) cc_final: 0.9072 (mt) REVERT: A3 27 SER cc_start: 0.9287 (p) cc_final: 0.9060 (p) REVERT: A7 44 ASN cc_start: 0.8812 (t0) cc_final: 0.8590 (t0) REVERT: A 44 ASN cc_start: 0.8838 (t0) cc_final: 0.8632 (t0) REVERT: BG 91 ILE cc_start: 0.9319 (mt) cc_final: 0.9114 (mt) REVERT: BI 34 PHE cc_start: 0.8720 (t80) cc_final: 0.8479 (t80) REVERT: BL 93 MET cc_start: 0.9182 (tpp) cc_final: 0.8953 (tpp) REVERT: BN 62 MET cc_start: 0.9047 (mmp) cc_final: 0.8798 (mmp) REVERT: BS 8 PHE cc_start: 0.8004 (t80) cc_final: 0.7772 (t80) REVERT: BT 44 ASN cc_start: 0.8838 (t0) cc_final: 0.8621 (t0) REVERT: BV 44 ASN cc_start: 0.8905 (t0) cc_final: 0.8705 (t0) REVERT: BW 62 MET cc_start: 0.8858 (mmp) cc_final: 0.8640 (mmp) REVERT: BY 62 MET cc_start: 0.9033 (mmp) cc_final: 0.8739 (mmp) REVERT: BZ 44 ASN cc_start: 0.8877 (t0) cc_final: 0.8671 (t0) REVERT: B0 44 ASN cc_start: 0.8859 (t0) cc_final: 0.8612 (t0) REVERT: B1 93 MET cc_start: 0.9202 (tpp) cc_final: 0.8708 (tpp) REVERT: B3 44 ASN cc_start: 0.8903 (t0) cc_final: 0.8685 (t0) REVERT: B6 44 ASN cc_start: 0.8806 (t0) cc_final: 0.8582 (t0) REVERT: B6 95 LYS cc_start: 0.9102 (mmmt) cc_final: 0.8835 (mmmt) REVERT: B7 44 ASN cc_start: 0.8907 (t0) cc_final: 0.8702 (t0) REVERT: CB 8 PHE cc_start: 0.7945 (t80) cc_final: 0.7561 (t80) REVERT: CC 44 ASN cc_start: 0.8881 (t0) cc_final: 0.8663 (t0) REVERT: CD 44 ASN cc_start: 0.8898 (t0) cc_final: 0.8692 (t0) REVERT: CJ 95 LYS cc_start: 0.9071 (mmmt) cc_final: 0.8585 (mmmt) REVERT: CK 91 ILE cc_start: 0.9275 (mt) cc_final: 0.9053 (mt) REVERT: CM 44 ASN cc_start: 0.8892 (t0) cc_final: 0.8671 (t0) REVERT: CQ 44 ASN cc_start: 0.8861 (t0) cc_final: 0.8658 (t0) REVERT: CR 62 MET cc_start: 0.9166 (mmp) cc_final: 0.8937 (mmp) REVERT: CT 44 ASN cc_start: 0.8908 (t0) cc_final: 0.8694 (t0) REVERT: C0 44 ASN cc_start: 0.8884 (t0) cc_final: 0.8684 (t0) REVERT: C4 44 ASN cc_start: 0.8863 (t0) cc_final: 0.8622 (t0) REVERT: C4 62 MET cc_start: 0.8882 (mmp) cc_final: 0.8650 (mmp) REVERT: C7 44 ASN cc_start: 0.8980 (t0) cc_final: 0.8772 (t0) REVERT: C9 44 ASN cc_start: 0.8923 (t0) cc_final: 0.8722 (t0) REVERT: DA 44 ASN cc_start: 0.8873 (t0) cc_final: 0.8637 (t0) REVERT: DD 44 ASN cc_start: 0.8856 (t0) cc_final: 0.8639 (t0) REVERT: DE 8 PHE cc_start: 0.7673 (t80) cc_final: 0.7414 (t80) REVERT: DI 44 ASN cc_start: 0.8933 (t0) cc_final: 0.8719 (t0) REVERT: DK 93 MET cc_start: 0.9186 (tpp) cc_final: 0.8808 (tpp) REVERT: DL 44 ASN cc_start: 0.8867 (t0) cc_final: 0.8656 (t0) REVERT: DM 44 ASN cc_start: 0.8922 (t0) cc_final: 0.8721 (t0) REVERT: DN 62 MET cc_start: 0.9014 (mmp) cc_final: 0.8725 (mmp) REVERT: DQ 44 ASN cc_start: 0.9024 (t0) cc_final: 0.8778 (t0) REVERT: DR 44 ASN cc_start: 0.8954 (t0) cc_final: 0.8753 (t0) REVERT: DW 44 ASN cc_start: 0.8798 (t0) cc_final: 0.8573 (t0) REVERT: DX 44 ASN cc_start: 0.8815 (t0) cc_final: 0.8573 (t0) REVERT: DX 62 MET cc_start: 0.8939 (mmt) cc_final: 0.8725 (mmt) REVERT: D1 8 PHE cc_start: 0.7676 (t80) cc_final: 0.7451 (t80) REVERT: D1 44 ASN cc_start: 0.8714 (t0) cc_final: 0.8487 (t0) REVERT: D2 44 ASN cc_start: 0.8861 (t0) cc_final: 0.8640 (t0) outliers start: 17 outliers final: 0 residues processed: 2683 average time/residue: 1.0959 time to fit residues: 5194.7949 Evaluate side-chains 2276 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2276 time to evaluate : 13.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 20.0000 chunk 1566 optimal weight: 0.0770 chunk 343 optimal weight: 5.9990 chunk 1021 optimal weight: 8.9990 chunk 429 optimal weight: 5.9990 chunk 1741 optimal weight: 0.9990 chunk 1445 optimal weight: 0.9980 chunk 806 optimal weight: 7.9990 chunk 144 optimal weight: 3.9990 chunk 576 optimal weight: 0.0770 chunk 914 optimal weight: 0.6980 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 60 ASN O 60 ASN T 60 ASN X 60 ASN 1 60 ASN b 60 ASN e 60 ASN j 60 ASN k 60 ASN w 60 ASN x 60 ASN z 60 ASN AB 56 HIS AJ 60 ASN AN 60 ASN AP 60 ASN AS 60 ASN A2 60 ASN BE 60 ASN BJ 60 ASN BK 60 ASN BM 60 ASN BR 60 ASN BV 60 ASN BW 60 ASN BZ 60 ASN B4 60 ASN B9 60 ASN CA 60 ASN CM 60 ASN CR 60 ASN CV 60 ASN C8 60 ASN DD 60 ASN DI 60 ASN DL 60 ASN DQ 60 ASN DU 60 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8589 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 140200 Z= 0.200 Angle : 0.663 9.443 191800 Z= 0.336 Chirality : 0.046 0.152 25200 Planarity : 0.006 0.052 23000 Dihedral : 3.899 15.234 19000 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 9.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.75 (0.06), residues: 18400 helix: 2.87 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.38 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISAB 56 PHE 0.031 0.003 PHEBB 68 TYR 0.006 0.000 TYRAO 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 2909 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2909 time to evaluate : 11.260 Fit side-chains REVERT: B 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8365 (tmtt) REVERT: C 95 LYS cc_start: 0.9150 (mmtt) cc_final: 0.8120 (tmtt) REVERT: D 95 LYS cc_start: 0.9118 (mmtt) cc_final: 0.8401 (tmtt) REVERT: E 44 ASN cc_start: 0.8796 (t0) cc_final: 0.8581 (t0) REVERT: E 95 LYS cc_start: 0.9052 (mmtt) cc_final: 0.8166 (tmtt) REVERT: F 8 PHE cc_start: 0.8065 (t80) cc_final: 0.7736 (t80) REVERT: F 34 PHE cc_start: 0.8569 (t80) cc_final: 0.8354 (t80) REVERT: F 66 PHE cc_start: 0.6876 (m-10) cc_final: 0.6667 (m-10) REVERT: F 91 ILE cc_start: 0.9197 (mt) cc_final: 0.8919 (mt) REVERT: F 95 LYS cc_start: 0.9143 (mmtt) cc_final: 0.8151 (tmtt) REVERT: G 44 ASN cc_start: 0.8874 (t0) cc_final: 0.8649 (t0) REVERT: G 95 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8207 (tmtt) REVERT: H 95 LYS cc_start: 0.9088 (mmtt) cc_final: 0.8180 (tmtt) REVERT: I 95 LYS cc_start: 0.9060 (mmmt) cc_final: 0.8852 (mmmt) REVERT: J 44 ASN cc_start: 0.8671 (t0) cc_final: 0.8456 (t0) REVERT: L 95 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8780 (mmmt) REVERT: M 8 PHE cc_start: 0.7750 (t80) cc_final: 0.7526 (t80) REVERT: P 8 PHE cc_start: 0.7946 (t80) cc_final: 0.7607 (t80) REVERT: P 44 ASN cc_start: 0.8722 (t0) cc_final: 0.8521 (t0) REVERT: P 62 MET cc_start: 0.9131 (mmp) cc_final: 0.8922 (mmp) REVERT: S 44 ASN cc_start: 0.8799 (t0) cc_final: 0.8567 (t0) REVERT: W 44 ASN cc_start: 0.8764 (t0) cc_final: 0.8561 (t0) REVERT: Z 62 MET cc_start: 0.9025 (mmp) cc_final: 0.8783 (mmp) REVERT: 7 44 ASN cc_start: 0.8687 (t0) cc_final: 0.8485 (t0) REVERT: 8 8 PHE cc_start: 0.7851 (t80) cc_final: 0.7595 (t80) REVERT: a 44 ASN cc_start: 0.8745 (t0) cc_final: 0.8536 (t0) REVERT: d 95 LYS cc_start: 0.9021 (mmmt) cc_final: 0.8789 (mmmt) REVERT: e 44 ASN cc_start: 0.8911 (t0) cc_final: 0.8662 (t0) REVERT: e 95 LYS cc_start: 0.9004 (mmmt) cc_final: 0.8699 (mptt) REVERT: g 44 ASN cc_start: 0.9018 (t0) cc_final: 0.8815 (t0) REVERT: h 44 ASN cc_start: 0.8790 (t0) cc_final: 0.8566 (t0) REVERT: i 44 ASN cc_start: 0.8854 (t0) cc_final: 0.8637 (t0) REVERT: m 44 ASN cc_start: 0.8812 (t0) cc_final: 0.8575 (t0) REVERT: m 66 PHE cc_start: 0.8394 (m-10) cc_final: 0.8141 (m-10) REVERT: o 8 PHE cc_start: 0.7714 (t80) cc_final: 0.7438 (t80) REVERT: q 95 LYS cc_start: 0.9031 (mmmt) cc_final: 0.8825 (mmmt) REVERT: t 26 LEU cc_start: 0.9349 (mt) cc_final: 0.9133 (mt) REVERT: u 66 PHE cc_start: 0.8691 (m-80) cc_final: 0.8166 (m-10) REVERT: y 8 PHE cc_start: 0.7803 (t80) cc_final: 0.7406 (t80) REVERT: y 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8790 (tpp) REVERT: AB 44 ASN cc_start: 0.8841 (t0) cc_final: 0.8624 (t0) REVERT: AC 44 ASN cc_start: 0.8798 (t0) cc_final: 0.8583 (t0) REVERT: AE 44 ASN cc_start: 0.8739 (t0) cc_final: 0.8536 (t0) REVERT: AF 44 ASN cc_start: 0.8823 (t0) cc_final: 0.8614 (t0) REVERT: AK 44 ASN cc_start: 0.8800 (t0) cc_final: 0.8589 (t0) REVERT: AL 8 PHE cc_start: 0.7826 (t80) cc_final: 0.7501 (t80) REVERT: AP 44 ASN cc_start: 0.8813 (t0) cc_final: 0.8607 (t0) REVERT: AR 8 PHE cc_start: 0.7834 (t80) cc_final: 0.7618 (t80) REVERT: AR 62 MET cc_start: 0.8988 (mmp) cc_final: 0.8733 (mmp) REVERT: AT 95 LYS cc_start: 0.9067 (mmmt) cc_final: 0.8424 (mmmt) REVERT: AX 44 ASN cc_start: 0.8918 (t0) cc_final: 0.8715 (t0) REVERT: AY 44 ASN cc_start: 0.8912 (t0) cc_final: 0.8696 (t0) REVERT: A2 62 MET cc_start: 0.8922 (mmp) cc_final: 0.8698 (mmp) REVERT: A3 95 LYS cc_start: 0.8958 (mmmt) cc_final: 0.8731 (mmmt) REVERT: A7 44 ASN cc_start: 0.8809 (t0) cc_final: 0.8575 (t0) REVERT: A8 95 LYS cc_start: 0.8946 (mmmt) cc_final: 0.8659 (mmmt) REVERT: BA 44 ASN cc_start: 0.8802 (t0) cc_final: 0.8587 (t0) REVERT: A 44 ASN cc_start: 0.8800 (t0) cc_final: 0.8591 (t0) REVERT: BF 34 PHE cc_start: 0.8573 (t80) cc_final: 0.8289 (t80) REVERT: BI 44 ASN cc_start: 0.8807 (t0) cc_final: 0.8602 (t0) REVERT: BI 95 LYS cc_start: 0.8984 (mmmt) cc_final: 0.8726 (mmmt) REVERT: BN 44 ASN cc_start: 0.8817 (t0) cc_final: 0.8612 (t0) REVERT: BO 44 ASN cc_start: 0.8777 (t0) cc_final: 0.8568 (t0) REVERT: BP 44 ASN cc_start: 0.8931 (t0) cc_final: 0.8717 (t0) REVERT: BT 44 ASN cc_start: 0.8756 (t0) cc_final: 0.8537 (t0) REVERT: BY 62 MET cc_start: 0.8991 (mmp) cc_final: 0.8713 (mmp) REVERT: BZ 44 ASN cc_start: 0.8807 (t0) cc_final: 0.8594 (t0) REVERT: B3 44 ASN cc_start: 0.8895 (t0) cc_final: 0.8663 (t0) REVERT: B6 44 ASN cc_start: 0.8793 (t0) cc_final: 0.8555 (t0) REVERT: B7 44 ASN cc_start: 0.8909 (t0) cc_final: 0.8700 (t0) REVERT: B8 44 ASN cc_start: 0.8885 (t0) cc_final: 0.8681 (t0) REVERT: B9 44 ASN cc_start: 0.8809 (t0) cc_final: 0.8603 (t0) REVERT: CA 44 ASN cc_start: 0.8913 (t0) cc_final: 0.8708 (t0) REVERT: CB 8 PHE cc_start: 0.7804 (t80) cc_final: 0.7472 (t80) REVERT: CD 44 ASN cc_start: 0.8861 (t0) cc_final: 0.8652 (t0) REVERT: CD 95 LYS cc_start: 0.9133 (mmmt) cc_final: 0.8894 (mmmt) REVERT: CE 44 ASN cc_start: 0.8779 (t0) cc_final: 0.8536 (t0) REVERT: CF 8 PHE cc_start: 0.7712 (t80) cc_final: 0.7479 (t80) REVERT: CL 95 LYS cc_start: 0.8925 (mmmt) cc_final: 0.8558 (mmmt) REVERT: CM 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8604 (t0) REVERT: CO 8 PHE cc_start: 0.7951 (t80) cc_final: 0.7703 (t80) REVERT: CQ 44 ASN cc_start: 0.8877 (t0) cc_final: 0.8669 (t0) REVERT: CQ 95 LYS cc_start: 0.9165 (mmmt) cc_final: 0.8962 (mmmt) REVERT: CR 8 PHE cc_start: 0.7827 (t80) cc_final: 0.7489 (t80) REVERT: CT 44 ASN cc_start: 0.8829 (t0) cc_final: 0.8626 (t0) REVERT: CV 44 ASN cc_start: 0.8887 (t0) cc_final: 0.8683 (t0) REVERT: CW 93 MET cc_start: 0.9087 (mmm) cc_final: 0.8820 (tpp) REVERT: CX 95 LYS cc_start: 0.9050 (mmmt) cc_final: 0.8644 (mptt) REVERT: CY 8 PHE cc_start: 0.7930 (t80) cc_final: 0.7661 (t80) REVERT: CY 62 MET cc_start: 0.8986 (mmp) cc_final: 0.8754 (mmp) REVERT: CZ 34 PHE cc_start: 0.8935 (t80) cc_final: 0.8656 (t80) REVERT: C3 44 ASN cc_start: 0.8752 (t0) cc_final: 0.8537 (t0) REVERT: C4 44 ASN cc_start: 0.8840 (t0) cc_final: 0.8585 (t0) REVERT: C4 62 MET cc_start: 0.8848 (mmp) cc_final: 0.8646 (mmp) REVERT: C5 95 LYS cc_start: 0.9011 (mmmt) cc_final: 0.8809 (mmmt) REVERT: C7 95 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8594 (mmmt) REVERT: C9 44 ASN cc_start: 0.8907 (t0) cc_final: 0.8699 (t0) REVERT: DA 44 ASN cc_start: 0.8852 (t0) cc_final: 0.8610 (t0) REVERT: DC 8 PHE cc_start: 0.7755 (t80) cc_final: 0.7426 (t80) REVERT: DD 44 ASN cc_start: 0.8836 (t0) cc_final: 0.8625 (t0) REVERT: DF 95 LYS cc_start: 0.9089 (mmmt) cc_final: 0.8868 (mmmt) REVERT: DG 44 ASN cc_start: 0.8785 (t0) cc_final: 0.8583 (t0) REVERT: DI 44 ASN cc_start: 0.8873 (t0) cc_final: 0.8625 (t0) REVERT: DL 44 ASN cc_start: 0.8854 (t0) cc_final: 0.8636 (t0) REVERT: DM 44 ASN cc_start: 0.8868 (t0) cc_final: 0.8658 (t0) REVERT: DM 95 LYS cc_start: 0.8957 (mmmt) cc_final: 0.8716 (mmmt) REVERT: DN 62 MET cc_start: 0.8984 (mmp) cc_final: 0.8768 (mmp) REVERT: DN 95 LYS cc_start: 0.8923 (mmmt) cc_final: 0.8637 (mptt) REVERT: DQ 44 ASN cc_start: 0.9006 (t0) cc_final: 0.8757 (t0) REVERT: DS 44 ASN cc_start: 0.8974 (t0) cc_final: 0.8767 (t0) REVERT: DW 44 ASN cc_start: 0.8769 (t0) cc_final: 0.8563 (t0) REVERT: DX 44 ASN cc_start: 0.8793 (t0) cc_final: 0.8576 (t0) REVERT: DX 62 MET cc_start: 0.8729 (mmt) cc_final: 0.8523 (mmt) REVERT: DY 44 ASN cc_start: 0.8804 (t0) cc_final: 0.8593 (t0) REVERT: DZ 62 MET cc_start: 0.8796 (mmt) cc_final: 0.8561 (mmt) REVERT: D0 8 PHE cc_start: 0.7859 (t80) cc_final: 0.7535 (t80) REVERT: D1 8 PHE cc_start: 0.7667 (t80) cc_final: 0.7439 (t80) REVERT: D1 44 ASN cc_start: 0.8690 (t0) cc_final: 0.8481 (t0) REVERT: D2 44 ASN cc_start: 0.8798 (t0) cc_final: 0.8570 (t0) REVERT: D3 44 ASN cc_start: 0.8721 (t0) cc_final: 0.8511 (t0) outliers start: 0 outliers final: 0 residues processed: 2909 average time/residue: 1.0991 time to fit residues: 5665.3268 Evaluate side-chains 2329 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2329 time to evaluate : 11.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 7.9990 chunk 196 optimal weight: 8.9990 chunk 992 optimal weight: 6.9990 chunk 1271 optimal weight: 5.9990 chunk 985 optimal weight: 8.9990 chunk 1466 optimal weight: 0.9990 chunk 972 optimal weight: 0.0010 chunk 1734 optimal weight: 7.9990 chunk 1085 optimal weight: 6.9990 chunk 1057 optimal weight: 8.9990 chunk 800 optimal weight: 1.9990 overall best weight: 3.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: T 56 HIS 6 60 ASN g 56 HIS h 56 HIS AH 60 ASN AW 56 HIS AX 60 ASN A1 60 ASN A6 56 HIS BA 60 ASN BN 60 ASN B9 56 HIS CH 56 HIS CI 56 HIS CL 60 ASN CM 56 HIS CM 60 ASN CN 56 HIS CN 60 ASN DL 56 HIS DL 60 ASN DT 56 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.3043 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= 0.245 Angle : 0.683 9.689 191800 Z= 0.348 Chirality : 0.046 0.179 25200 Planarity : 0.006 0.051 23000 Dihedral : 3.958 17.445 19000 Min Nonbonded Distance : 2.311 Molprobity Statistics. All-atom Clashscore : 11.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 0.00 % Allowed : 1.33 % Favored : 98.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.78 (0.06), residues: 18400 helix: 2.89 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.35 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDY 56 PHE 0.020 0.002 PHE 0 68 TYR 0.009 0.001 TYRBG 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 2627 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2627 time to evaluate : 11.073 Fit side-chains REVERT: B 95 LYS cc_start: 0.9023 (mmmt) cc_final: 0.8382 (tmtt) REVERT: C 95 LYS cc_start: 0.9152 (mmtt) cc_final: 0.8126 (tmtt) REVERT: D 95 LYS cc_start: 0.9148 (mmtt) cc_final: 0.8247 (tmtt) REVERT: E 95 LYS cc_start: 0.9120 (mmtt) cc_final: 0.8192 (tmtt) REVERT: F 8 PHE cc_start: 0.8160 (t80) cc_final: 0.7813 (t80) REVERT: F 34 PHE cc_start: 0.8682 (t80) cc_final: 0.8448 (t80) REVERT: F 91 ILE cc_start: 0.9217 (mt) cc_final: 0.8939 (mt) REVERT: F 95 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8290 (tmtt) REVERT: G 95 LYS cc_start: 0.9128 (mmtt) cc_final: 0.8200 (tmtt) REVERT: H 95 LYS cc_start: 0.9117 (mmtt) cc_final: 0.8145 (tmtt) REVERT: M 8 PHE cc_start: 0.7866 (t80) cc_final: 0.7609 (t80) REVERT: M 44 ASN cc_start: 0.8824 (t0) cc_final: 0.8617 (t0) REVERT: N 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8789 (mmmt) REVERT: P 8 PHE cc_start: 0.7991 (t80) cc_final: 0.7671 (t80) REVERT: P 62 MET cc_start: 0.9139 (mmp) cc_final: 0.8927 (mmp) REVERT: P 95 LYS cc_start: 0.9069 (mmmt) cc_final: 0.8812 (mmmt) REVERT: Q 93 MET cc_start: 0.9026 (tpp) cc_final: 0.8778 (tpp) REVERT: S 44 ASN cc_start: 0.8845 (t0) cc_final: 0.8627 (t0) REVERT: V 95 LYS cc_start: 0.9026 (mmmt) cc_final: 0.8652 (mptt) REVERT: W 95 LYS cc_start: 0.9063 (mmmt) cc_final: 0.8827 (mmmt) REVERT: 0 95 LYS cc_start: 0.9106 (mmmt) cc_final: 0.8877 (mmmt) REVERT: 5 95 LYS cc_start: 0.9058 (mmmt) cc_final: 0.8829 (mmmt) REVERT: 8 8 PHE cc_start: 0.7999 (t80) cc_final: 0.7752 (t80) REVERT: a 62 MET cc_start: 0.9042 (mmm) cc_final: 0.8661 (mmm) REVERT: e 95 LYS cc_start: 0.9004 (mmmt) cc_final: 0.8663 (mptt) REVERT: i 44 ASN cc_start: 0.8902 (t0) cc_final: 0.8698 (t0) REVERT: i 95 LYS cc_start: 0.8992 (mmmt) cc_final: 0.8752 (mmmt) REVERT: l 95 LYS cc_start: 0.9119 (mmmt) cc_final: 0.8892 (mmmt) REVERT: o 8 PHE cc_start: 0.7786 (t80) cc_final: 0.7555 (t80) REVERT: t 26 LEU cc_start: 0.9388 (mt) cc_final: 0.9180 (mt) REVERT: v 95 LYS cc_start: 0.8982 (mmmt) cc_final: 0.8689 (mmmt) REVERT: y 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8757 (tpp) REVERT: y 95 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8732 (mmmt) REVERT: z 95 LYS cc_start: 0.9093 (mmmt) cc_final: 0.8595 (mptt) REVERT: AC 44 ASN cc_start: 0.8846 (t0) cc_final: 0.8641 (t0) REVERT: AE 73 TYR cc_start: 0.9332 (m-10) cc_final: 0.9069 (m-10) REVERT: AF 44 ASN cc_start: 0.8792 (t0) cc_final: 0.8567 (t0) REVERT: AK 44 ASN cc_start: 0.8771 (t0) cc_final: 0.8563 (t0) REVERT: AL 8 PHE cc_start: 0.7910 (t80) cc_final: 0.7583 (t80) REVERT: AL 95 LYS cc_start: 0.9118 (mmmt) cc_final: 0.8870 (mmmt) REVERT: AM 95 LYS cc_start: 0.9055 (mmmt) cc_final: 0.8855 (mmmt) REVERT: AR 8 PHE cc_start: 0.7742 (t80) cc_final: 0.7401 (t80) REVERT: AS 34 PHE cc_start: 0.8694 (t80) cc_final: 0.8417 (t80) REVERT: AW 95 LYS cc_start: 0.9127 (mmmt) cc_final: 0.8865 (mmmt) REVERT: AY 44 ASN cc_start: 0.8927 (t0) cc_final: 0.8713 (t0) REVERT: A1 95 LYS cc_start: 0.9025 (mmmt) cc_final: 0.8795 (mmmt) REVERT: A5 8 PHE cc_start: 0.7865 (t80) cc_final: 0.7565 (t80) REVERT: A7 44 ASN cc_start: 0.8871 (t0) cc_final: 0.8647 (t0) REVERT: BD 95 LYS cc_start: 0.9035 (mmmt) cc_final: 0.8724 (mmmt) REVERT: BI 44 ASN cc_start: 0.8796 (t0) cc_final: 0.8592 (t0) REVERT: BI 95 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8708 (mmmt) REVERT: BO 44 ASN cc_start: 0.8808 (t0) cc_final: 0.8604 (t0) REVERT: BS 8 PHE cc_start: 0.7802 (t80) cc_final: 0.7258 (t80) REVERT: BT 44 ASN cc_start: 0.8841 (t0) cc_final: 0.8615 (t0) REVERT: BY 62 MET cc_start: 0.9050 (mmp) cc_final: 0.8756 (mmp) REVERT: B0 44 ASN cc_start: 0.8888 (t0) cc_final: 0.8680 (t0) REVERT: B1 62 MET cc_start: 0.9010 (mmp) cc_final: 0.8792 (mmp) REVERT: B3 44 ASN cc_start: 0.8880 (t0) cc_final: 0.8649 (t0) REVERT: B3 95 LYS cc_start: 0.9083 (mmmt) cc_final: 0.8875 (mmmt) REVERT: B6 95 LYS cc_start: 0.8981 (mmmt) cc_final: 0.8735 (mmmt) REVERT: B9 44 ASN cc_start: 0.8822 (t0) cc_final: 0.8621 (t0) REVERT: CA 91 ILE cc_start: 0.9349 (mt) cc_final: 0.9144 (mt) REVERT: CB 8 PHE cc_start: 0.7872 (t80) cc_final: 0.7529 (t80) REVERT: CB 93 MET cc_start: 0.8995 (tpp) cc_final: 0.8572 (tpp) REVERT: CE 44 ASN cc_start: 0.8823 (t0) cc_final: 0.8601 (t0) REVERT: CE 93 MET cc_start: 0.9092 (tpp) cc_final: 0.8820 (tpp) REVERT: CJ 95 LYS cc_start: 0.9001 (mmmt) cc_final: 0.8409 (mmmt) REVERT: CO 8 PHE cc_start: 0.8085 (t80) cc_final: 0.7828 (t80) REVERT: CQ 95 LYS cc_start: 0.9127 (mmmt) cc_final: 0.8896 (mmmt) REVERT: CR 8 PHE cc_start: 0.7871 (t80) cc_final: 0.7553 (t80) REVERT: CV 44 ASN cc_start: 0.8930 (t0) cc_final: 0.8721 (t0) REVERT: CV 95 LYS cc_start: 0.9074 (mmmt) cc_final: 0.8834 (mmmm) REVERT: CW 93 MET cc_start: 0.9097 (mmm) cc_final: 0.8845 (tpp) REVERT: CY 62 MET cc_start: 0.9110 (mmp) cc_final: 0.8827 (mmp) REVERT: C4 44 ASN cc_start: 0.8875 (t0) cc_final: 0.8658 (t0) REVERT: C6 95 LYS cc_start: 0.9073 (mmmt) cc_final: 0.8863 (mmmt) REVERT: C8 95 LYS cc_start: 0.8987 (mmmt) cc_final: 0.8761 (mmmt) REVERT: C9 44 ASN cc_start: 0.8949 (t0) cc_final: 0.8745 (t0) REVERT: DA 44 ASN cc_start: 0.8890 (t0) cc_final: 0.8665 (t0) REVERT: DC 5 THR cc_start: 0.6816 (t) cc_final: 0.6569 (t) REVERT: DC 8 PHE cc_start: 0.7829 (t80) cc_final: 0.7497 (t80) REVERT: DD 44 ASN cc_start: 0.8876 (t0) cc_final: 0.8662 (t0) REVERT: DH 62 MET cc_start: 0.8946 (mmp) cc_final: 0.8703 (mmp) REVERT: DH 95 LYS cc_start: 0.8980 (mmmt) cc_final: 0.8736 (mmmt) REVERT: DI 44 ASN cc_start: 0.8780 (t0) cc_final: 0.8565 (t0) REVERT: DI 93 MET cc_start: 0.9112 (tpp) cc_final: 0.8722 (tpp) REVERT: DJ 95 LYS cc_start: 0.8984 (mmmt) cc_final: 0.8728 (mmmt) REVERT: DM 95 LYS cc_start: 0.9001 (mmmt) cc_final: 0.8721 (mmmt) REVERT: DN 95 LYS cc_start: 0.9047 (mmmt) cc_final: 0.8735 (mptt) REVERT: DQ 44 ASN cc_start: 0.9020 (t0) cc_final: 0.8793 (t0) REVERT: DX 62 MET cc_start: 0.8855 (mmt) cc_final: 0.8645 (mmt) REVERT: DY 44 ASN cc_start: 0.8817 (t0) cc_final: 0.8604 (t0) REVERT: D0 8 PHE cc_start: 0.7972 (t80) cc_final: 0.7628 (t80) REVERT: D0 95 LYS cc_start: 0.9088 (mmmt) cc_final: 0.8861 (mmmt) REVERT: D2 44 ASN cc_start: 0.8810 (t0) cc_final: 0.8599 (t0) REVERT: D2 95 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8772 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2627 average time/residue: 1.1033 time to fit residues: 5104.1427 Evaluate side-chains 2180 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2180 time to evaluate : 10.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 10.0000 chunk 692 optimal weight: 6.9990 chunk 1036 optimal weight: 0.9990 chunk 522 optimal weight: 2.9990 chunk 340 optimal weight: 10.0000 chunk 336 optimal weight: 8.9990 chunk 1102 optimal weight: 1.9990 chunk 1181 optimal weight: 6.9990 chunk 857 optimal weight: 4.9990 chunk 161 optimal weight: 6.9990 chunk 1363 optimal weight: 6.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 60 ASN I 56 HIS O 56 HIS P 56 HIS R 56 HIS T 60 ASN 1 56 HIS 1 60 ASN 8 56 HIS b 56 HIS b 60 ASN h 56 HIS h 60 ASN t 60 ASN w 56 HIS w 60 ASN AB 60 ASN AD 56 HIS AD 60 ASN AJ 56 HIS AK 56 HIS AW 56 HIS AW 60 ASN AX 56 HIS AX 60 ASN A6 56 HIS A6 60 ASN A7 56 HIS BA 56 HIS BA 60 ASN BC 56 HIS BC 60 ASN BK 56 HIS BN 56 HIS BO 56 HIS BQ 60 ASN BW 56 HIS BY 56 HIS BY 60 ASN B7 56 HIS B9 56 HIS B9 60 ASN CH 56 HIS CH 60 ASN CJ 60 ASN CK 56 HIS CK 60 ASN CT 56 HIS CU 56 HIS CW 60 ASN C2 56 HIS C8 56 HIS DF 56 HIS DF 60 ASN DG 56 HIS DK 60 ASN DQ 56 HIS DT 56 HIS DT 60 ASN DU 56 HIS DU 60 ASN DW 60 ASN ** D2 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D2 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8650 moved from start: 0.3059 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= 0.258 Angle : 0.702 9.381 191800 Z= 0.356 Chirality : 0.046 0.187 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.986 18.428 19000 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.53 % Favored : 94.47 % Rotamer: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.83 (0.06), residues: 18400 helix: 2.92 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.30 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBA 56 PHE 0.026 0.002 PHED1 3 TYR 0.008 0.001 TYR p 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 2555 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2555 time to evaluate : 11.110 Fit side-chains revert: symmetry clash REVERT: B 95 LYS cc_start: 0.9026 (mmmt) cc_final: 0.8338 (tmtt) REVERT: C 95 LYS cc_start: 0.9193 (mmtt) cc_final: 0.8189 (tmtt) REVERT: D 95 LYS cc_start: 0.9126 (mmtt) cc_final: 0.8227 (tmtt) REVERT: E 95 LYS cc_start: 0.9129 (mmtt) cc_final: 0.8210 (tmtt) REVERT: F 8 PHE cc_start: 0.8069 (t80) cc_final: 0.7733 (t80) REVERT: F 91 ILE cc_start: 0.9222 (mt) cc_final: 0.8935 (mt) REVERT: F 95 LYS cc_start: 0.9210 (mmtt) cc_final: 0.8297 (tmtt) REVERT: G 95 LYS cc_start: 0.9144 (mmtt) cc_final: 0.8245 (tmtt) REVERT: H 95 LYS cc_start: 0.9105 (mmtt) cc_final: 0.8165 (tmtt) REVERT: I 95 LYS cc_start: 0.9072 (mmmt) cc_final: 0.8827 (mmmt) REVERT: K 8 PHE cc_start: 0.8250 (t80) cc_final: 0.7945 (t80) REVERT: P 8 PHE cc_start: 0.8070 (t80) cc_final: 0.7729 (t80) REVERT: P 95 LYS cc_start: 0.9080 (mmmt) cc_final: 0.8787 (mmmt) REVERT: T 95 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8744 (mptt) REVERT: V 62 MET cc_start: 0.8992 (mmp) cc_final: 0.8734 (mmp) REVERT: V 95 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8721 (mptt) REVERT: W 95 LYS cc_start: 0.9062 (mmmt) cc_final: 0.8771 (mmmt) REVERT: 0 95 LYS cc_start: 0.9083 (mmmt) cc_final: 0.8812 (mmmt) REVERT: 7 34 PHE cc_start: 0.8725 (t80) cc_final: 0.8368 (t80) REVERT: a 62 MET cc_start: 0.9072 (mmm) cc_final: 0.8712 (mmm) REVERT: c 95 LYS cc_start: 0.9003 (mmmt) cc_final: 0.8779 (mmmt) REVERT: d 95 LYS cc_start: 0.9038 (mmmt) cc_final: 0.8784 (mmmt) REVERT: e 95 LYS cc_start: 0.9002 (mmmt) cc_final: 0.8675 (mptt) REVERT: k 34 PHE cc_start: 0.8683 (t80) cc_final: 0.8377 (t80) REVERT: l 95 LYS cc_start: 0.9102 (mmmt) cc_final: 0.8826 (mmmt) REVERT: o 8 PHE cc_start: 0.7927 (t80) cc_final: 0.7649 (t80) REVERT: q 95 LYS cc_start: 0.8964 (mmmt) cc_final: 0.8713 (mmmt) REVERT: t 26 LEU cc_start: 0.9401 (mt) cc_final: 0.9199 (mt) REVERT: u 95 LYS cc_start: 0.9021 (mmmt) cc_final: 0.8762 (mmmt) REVERT: y 62 MET cc_start: 0.9120 (mmp) cc_final: 0.8851 (mmp) REVERT: z 95 LYS cc_start: 0.9091 (mmmt) cc_final: 0.8585 (mptt) REVERT: AF 44 ASN cc_start: 0.8834 (t0) cc_final: 0.8617 (t0) REVERT: AL 8 PHE cc_start: 0.7899 (t80) cc_final: 0.7630 (t80) REVERT: AL 95 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8780 (mmmt) REVERT: AM 95 LYS cc_start: 0.9065 (mmmt) cc_final: 0.8833 (mmmt) REVERT: AP 95 LYS cc_start: 0.8957 (mmmt) cc_final: 0.8738 (mmmt) REVERT: AR 8 PHE cc_start: 0.7778 (t80) cc_final: 0.7518 (t80) REVERT: AS 34 PHE cc_start: 0.8687 (t80) cc_final: 0.8413 (t80) REVERT: A3 95 LYS cc_start: 0.8879 (mmmt) cc_final: 0.8651 (mmmt) REVERT: BH 69 PHE cc_start: 0.8481 (m-80) cc_final: 0.7933 (m-80) REVERT: BI 95 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8449 (mmmt) REVERT: BT 44 ASN cc_start: 0.8834 (t0) cc_final: 0.8617 (t0) REVERT: BW 95 LYS cc_start: 0.8907 (mmmt) cc_final: 0.8666 (mmmt) REVERT: B1 93 MET cc_start: 0.9161 (tpp) cc_final: 0.8734 (tpp) REVERT: B6 95 LYS cc_start: 0.9005 (mmmt) cc_final: 0.8743 (mmmt) REVERT: CB 8 PHE cc_start: 0.7831 (t80) cc_final: 0.7531 (t80) REVERT: CE 44 ASN cc_start: 0.8824 (t0) cc_final: 0.8609 (t0) REVERT: CH 91 ILE cc_start: 0.9164 (mt) cc_final: 0.8939 (mt) REVERT: CM 44 ASN cc_start: 0.8885 (t0) cc_final: 0.8680 (t0) REVERT: CR 8 PHE cc_start: 0.7799 (t80) cc_final: 0.7445 (t80) REVERT: CY 62 MET cc_start: 0.8996 (mmp) cc_final: 0.8723 (mmp) REVERT: C4 62 MET cc_start: 0.8947 (mmp) cc_final: 0.8676 (mmp) REVERT: C7 34 PHE cc_start: 0.8742 (t80) cc_final: 0.8511 (t80) REVERT: DA 44 ASN cc_start: 0.8889 (t0) cc_final: 0.8686 (t0) REVERT: DC 8 PHE cc_start: 0.7767 (t80) cc_final: 0.7483 (t80) REVERT: DF 95 LYS cc_start: 0.9087 (mmmt) cc_final: 0.8863 (mmmt) REVERT: DH 62 MET cc_start: 0.8951 (mmp) cc_final: 0.8734 (mmp) REVERT: DJ 95 LYS cc_start: 0.8976 (mmmt) cc_final: 0.8652 (mmmt) REVERT: DM 91 ILE cc_start: 0.9229 (mt) cc_final: 0.9023 (mt) REVERT: DN 95 LYS cc_start: 0.9049 (mmmt) cc_final: 0.8816 (mptt) REVERT: DQ 44 ASN cc_start: 0.9045 (t0) cc_final: 0.8837 (t0) REVERT: DZ 95 LYS cc_start: 0.8939 (mmmt) cc_final: 0.8690 (mmmt) REVERT: D0 8 PHE cc_start: 0.8000 (t80) cc_final: 0.7632 (t80) REVERT: D1 91 ILE cc_start: 0.9310 (mt) cc_final: 0.9101 (mt) outliers start: 0 outliers final: 0 residues processed: 2555 average time/residue: 1.1134 time to fit residues: 5010.8697 Evaluate side-chains 2148 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2148 time to evaluate : 10.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 5.9990 chunk 1662 optimal weight: 3.9990 chunk 1516 optimal weight: 9.9990 chunk 1616 optimal weight: 1.9990 chunk 1661 optimal weight: 0.7980 chunk 973 optimal weight: 0.9990 chunk 704 optimal weight: 3.9990 chunk 1269 optimal weight: 0.0870 chunk 496 optimal weight: 1.9990 chunk 1460 optimal weight: 5.9990 chunk 1529 optimal weight: 3.9990 overall best weight: 1.1764 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 56 HIS I 60 ASN O 56 HIS O 60 ASN P 56 HIS P 60 ASN R 56 HIS R 60 ASN T 56 HIS 1 56 HIS 8 56 HIS 8 60 ASN b 56 HIS g 56 HIS g 60 ASN h 60 ASN w 56 HIS AD 56 HIS AJ 56 HIS AJ 60 ASN AK 56 HIS AK 60 ASN AX 56 HIS A6 60 ASN A7 56 HIS A7 60 ASN BA 56 HIS BC 56 HIS BK 56 HIS BK 60 ASN BN 56 HIS BN 60 ASN BO 56 HIS BO 60 ASN BW 56 HIS BW 60 ASN BY 56 HIS BZ 56 HIS BZ 60 ASN B7 56 HIS B7 60 ASN B9 60 ASN CH 60 ASN CI 56 HIS CI 60 ASN CK 56 HIS CM 56 HIS CN 56 HIS CT 56 HIS CT 60 ASN CU 56 HIS CU 60 ASN C2 56 HIS C2 60 ASN C8 56 HIS C8 60 ASN DF 56 HIS DG 56 HIS DG 60 ASN DL 56 HIS DQ 56 HIS DQ 60 ASN DT 60 ASN DU 56 HIS Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.3313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 140200 Z= 0.209 Angle : 0.716 11.116 191800 Z= 0.356 Chirality : 0.046 0.193 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.054 21.384 19000 Min Nonbonded Distance : 2.308 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % 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: 2.64 (0.06), residues: 18400 helix: 2.79 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.34 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISD2 56 PHE 0.027 0.002 PHE 0 68 TYR 0.007 0.000 TYRCY 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 2785 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2785 time to evaluate : 11.181 Fit side-chains revert: symmetry clash REVERT: B 95 LYS cc_start: 0.8925 (mmmt) cc_final: 0.8236 (tmtt) REVERT: C 95 LYS cc_start: 0.9121 (mmtt) cc_final: 0.8142 (tmtt) REVERT: D 95 LYS cc_start: 0.9074 (mmtt) cc_final: 0.8135 (tmtt) REVERT: E 44 ASN cc_start: 0.8766 (t0) cc_final: 0.8551 (t0) REVERT: E 95 LYS cc_start: 0.9130 (mmtt) cc_final: 0.8103 (tmtt) REVERT: F 8 PHE cc_start: 0.8267 (t80) cc_final: 0.7998 (t80) REVERT: F 91 ILE cc_start: 0.9188 (mt) cc_final: 0.8920 (mt) REVERT: F 95 LYS cc_start: 0.9150 (mmtt) cc_final: 0.8265 (tmtt) REVERT: G 95 LYS cc_start: 0.9092 (mmtt) cc_final: 0.8074 (tmtt) REVERT: H 93 MET cc_start: 0.9113 (mmm) cc_final: 0.8769 (tpp) REVERT: H 95 LYS cc_start: 0.9070 (mmtt) cc_final: 0.8085 (tmtt) REVERT: I 66 PHE cc_start: 0.8775 (m-80) cc_final: 0.8523 (m-10) REVERT: I 95 LYS cc_start: 0.9089 (mmmt) cc_final: 0.8794 (mmmt) REVERT: J 66 PHE cc_start: 0.8793 (m-80) cc_final: 0.8285 (m-10) REVERT: K 8 PHE cc_start: 0.8202 (t80) cc_final: 0.7935 (t80) REVERT: K 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8660 (tppt) REVERT: P 8 PHE cc_start: 0.8009 (t80) cc_final: 0.7734 (t80) REVERT: P 95 LYS cc_start: 0.9030 (mmmt) cc_final: 0.8668 (mmmt) REVERT: Q 66 PHE cc_start: 0.8673 (m-80) cc_final: 0.8035 (m-10) REVERT: T 95 LYS cc_start: 0.9013 (mmmt) cc_final: 0.8686 (mptt) REVERT: V 95 LYS cc_start: 0.8965 (mmmt) cc_final: 0.8641 (mptt) REVERT: Y 66 PHE cc_start: 0.8667 (m-80) cc_final: 0.8410 (m-10) REVERT: 5 66 PHE cc_start: 0.8618 (m-80) cc_final: 0.8407 (m-10) REVERT: 7 34 PHE cc_start: 0.8748 (t80) cc_final: 0.8405 (t80) REVERT: 7 93 MET cc_start: 0.9114 (tpp) cc_final: 0.8711 (tpp) REVERT: a 62 MET cc_start: 0.9030 (mmm) cc_final: 0.8611 (mmm) REVERT: c 95 LYS cc_start: 0.8923 (mmmt) cc_final: 0.8694 (mmmt) REVERT: d 95 LYS cc_start: 0.8987 (mmmt) cc_final: 0.8722 (mmmt) REVERT: e 95 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8660 (mptt) REVERT: h 44 ASN cc_start: 0.8835 (t0) cc_final: 0.8627 (t0) REVERT: i 95 LYS cc_start: 0.8850 (mmmt) cc_final: 0.8599 (mmmt) REVERT: k 34 PHE cc_start: 0.8646 (t80) cc_final: 0.8344 (t80) REVERT: m 44 ASN cc_start: 0.8854 (t0) cc_final: 0.8653 (t0) REVERT: o 8 PHE cc_start: 0.7833 (t80) cc_final: 0.7619 (t80) REVERT: q 95 LYS cc_start: 0.8904 (mmmt) cc_final: 0.8642 (mmmt) REVERT: y 8 PHE cc_start: 0.7777 (t80) cc_final: 0.7456 (t80) REVERT: y 95 LYS cc_start: 0.8964 (mmmt) cc_final: 0.8591 (mmmt) REVERT: AF 44 ASN cc_start: 0.8783 (t0) cc_final: 0.8568 (t0) REVERT: AF 66 PHE cc_start: 0.8624 (m-80) cc_final: 0.8237 (m-10) REVERT: AL 8 PHE cc_start: 0.7916 (t80) cc_final: 0.7607 (t80) REVERT: AL 95 LYS cc_start: 0.9032 (mmmt) cc_final: 0.8701 (mmmt) REVERT: AM 66 PHE cc_start: 0.8664 (m-10) cc_final: 0.8444 (m-10) REVERT: AO 95 LYS cc_start: 0.8885 (mmmt) cc_final: 0.8651 (mmmt) REVERT: AQ 95 LYS cc_start: 0.8895 (mmmt) cc_final: 0.8639 (mmmt) REVERT: AR 8 PHE cc_start: 0.7776 (t80) cc_final: 0.7521 (t80) REVERT: A1 44 ASN cc_start: 0.8814 (t0) cc_final: 0.8601 (t0) REVERT: A1 95 LYS cc_start: 0.8871 (mmmt) cc_final: 0.8662 (mmmt) REVERT: A3 95 LYS cc_start: 0.8847 (mmmt) cc_final: 0.8592 (mmmt) REVERT: BC 66 PHE cc_start: 0.8686 (m-80) cc_final: 0.8469 (m-10) REVERT: BD 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8703 (mmmt) REVERT: BF 95 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8538 (mmmt) REVERT: BI 44 ASN cc_start: 0.8771 (t0) cc_final: 0.8565 (t0) REVERT: BI 95 LYS cc_start: 0.8964 (mmmt) cc_final: 0.8309 (mmmt) REVERT: BJ 91 ILE cc_start: 0.9212 (mt) cc_final: 0.8927 (mt) REVERT: BL 8 PHE cc_start: 0.7847 (t80) cc_final: 0.7565 (t80) REVERT: BO 66 PHE cc_start: 0.8668 (m-80) cc_final: 0.8449 (m-10) REVERT: BR 66 PHE cc_start: 0.8775 (m-80) cc_final: 0.8486 (m-10) REVERT: BT 44 ASN cc_start: 0.8809 (t0) cc_final: 0.8583 (t0) REVERT: BY 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8595 (mmmt) REVERT: B0 44 ASN cc_start: 0.8898 (t0) cc_final: 0.8693 (t0) REVERT: B2 66 PHE cc_start: 0.8649 (m-80) cc_final: 0.8395 (m-10) REVERT: B3 95 LYS cc_start: 0.8950 (mmmt) cc_final: 0.8660 (mmmt) REVERT: B6 66 PHE cc_start: 0.8817 (m-80) cc_final: 0.8585 (m-10) REVERT: B6 95 LYS cc_start: 0.8983 (mmmt) cc_final: 0.8650 (mmmt) REVERT: B9 44 ASN cc_start: 0.8834 (t0) cc_final: 0.8632 (t0) REVERT: CB 8 PHE cc_start: 0.7779 (t80) cc_final: 0.7506 (t80) REVERT: CE 44 ASN cc_start: 0.8800 (t0) cc_final: 0.8587 (t0) REVERT: CF 8 PHE cc_start: 0.7685 (t80) cc_final: 0.7452 (t80) REVERT: CF 95 LYS cc_start: 0.9022 (mmmt) cc_final: 0.8775 (mmmt) REVERT: CH 66 PHE cc_start: 0.8772 (m-80) cc_final: 0.8355 (m-10) REVERT: CJ 8 PHE cc_start: 0.7752 (t80) cc_final: 0.7540 (t80) REVERT: CQ 66 PHE cc_start: 0.8644 (m-10) cc_final: 0.8354 (m-10) REVERT: CR 8 PHE cc_start: 0.7891 (t80) cc_final: 0.7530 (t80) REVERT: CS 93 MET cc_start: 0.9041 (tpp) cc_final: 0.8713 (tpp) REVERT: CV 95 LYS cc_start: 0.8989 (mmmt) cc_final: 0.8747 (mmmt) REVERT: CW 93 MET cc_start: 0.9138 (mmm) cc_final: 0.8804 (tpp) REVERT: CX 66 PHE cc_start: 0.8643 (m-10) cc_final: 0.8420 (m-10) REVERT: CY 62 MET cc_start: 0.9097 (mmp) cc_final: 0.8771 (mmp) REVERT: C4 44 ASN cc_start: 0.8885 (t0) cc_final: 0.8683 (t0) REVERT: C4 62 MET cc_start: 0.8986 (mmp) cc_final: 0.8735 (mmp) REVERT: C5 95 LYS cc_start: 0.8856 (mmmt) cc_final: 0.8553 (mmmt) REVERT: C7 66 PHE cc_start: 0.8696 (m-80) cc_final: 0.8311 (m-10) REVERT: C9 44 ASN cc_start: 0.8945 (t0) cc_final: 0.8730 (t0) REVERT: DA 44 ASN cc_start: 0.8873 (t0) cc_final: 0.8671 (t0) REVERT: DC 66 PHE cc_start: 0.8676 (m-80) cc_final: 0.8230 (m-10) REVERT: DF 95 LYS cc_start: 0.9052 (mmmt) cc_final: 0.8825 (mmtm) REVERT: DH 95 LYS cc_start: 0.8853 (mmmt) cc_final: 0.8490 (mmmt) REVERT: DI 44 ASN cc_start: 0.8792 (t0) cc_final: 0.8586 (t0) REVERT: DI 93 MET cc_start: 0.9109 (tpp) cc_final: 0.8712 (tpp) REVERT: DN 95 LYS cc_start: 0.8942 (mmmt) cc_final: 0.8736 (mptt) REVERT: DQ 66 PHE cc_start: 0.8722 (m-80) cc_final: 0.8226 (m-10) REVERT: DU 62 MET cc_start: 0.9053 (mmp) cc_final: 0.8827 (mmp) REVERT: DZ 62 MET cc_start: 0.8705 (mmt) cc_final: 0.8490 (mmt) REVERT: DZ 91 ILE cc_start: 0.9221 (mt) cc_final: 0.9017 (mt) REVERT: D0 8 PHE cc_start: 0.7868 (t80) cc_final: 0.7615 (t80) REVERT: D1 62 MET cc_start: 0.8605 (mmm) cc_final: 0.8223 (mmt) REVERT: D2 95 LYS cc_start: 0.8901 (mmmt) cc_final: 0.8618 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2785 average time/residue: 1.1114 time to fit residues: 5477.5848 Evaluate side-chains 2281 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2281 time to evaluate : 10.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 7.9990 chunk 1061 optimal weight: 2.9990 chunk 1709 optimal weight: 8.9990 chunk 1043 optimal weight: 5.9990 chunk 811 optimal weight: 7.9990 chunk 1188 optimal weight: 0.9980 chunk 1793 optimal weight: 2.9990 chunk 1650 optimal weight: 6.9990 chunk 1427 optimal weight: 3.9990 chunk 148 optimal weight: 0.0270 chunk 1103 optimal weight: 3.9990 overall best weight: 2.2044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 60 ASN O 60 ASN R 60 ASN T 60 ASN 1 60 ASN g 60 ASN w 60 ASN AD 60 ASN AJ 60 ASN A7 60 ASN BC 60 ASN BK 60 ASN BO 60 ASN BW 60 ASN BY 60 ASN BZ 56 HIS B9 56 HIS CI 60 ASN CK 60 ASN CM 60 ASN CT 60 ASN CU 60 ASN C8 60 ASN DF 60 ASN DG 60 ASN DL 60 ASN DQ 60 ASN DT 56 HIS DU 60 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8611 moved from start: 0.3397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 140200 Z= 0.226 Angle : 0.728 10.997 191800 Z= 0.359 Chirality : 0.047 0.201 25200 Planarity : 0.006 0.050 23000 Dihedral : 4.065 23.075 19000 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 12.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 0.00 % Allowed : 0.52 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.81 (0.06), residues: 18400 helix: 3.04 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.86 (0.05), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISD2 56 PHE 0.025 0.002 PHEAT 68 TYR 0.008 0.001 TYR p 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 2737 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2737 time to evaluate : 11.272 Fit side-chains REVERT: B 95 LYS cc_start: 0.8942 (mmmt) cc_final: 0.8186 (tmtt) REVERT: C 95 LYS cc_start: 0.9078 (mmtt) cc_final: 0.8201 (tmtt) REVERT: D 95 LYS cc_start: 0.9109 (mmtt) cc_final: 0.8114 (tmtt) REVERT: E 44 ASN cc_start: 0.8783 (t0) cc_final: 0.8562 (t0) REVERT: E 95 LYS cc_start: 0.9125 (mmtt) cc_final: 0.8006 (tmtt) REVERT: F 8 PHE cc_start: 0.8210 (t80) cc_final: 0.7940 (t80) REVERT: F 91 ILE cc_start: 0.9188 (mt) cc_final: 0.8884 (mt) REVERT: F 95 LYS cc_start: 0.9171 (mmtt) cc_final: 0.8269 (tmtt) REVERT: G 44 ASN cc_start: 0.8889 (t0) cc_final: 0.8687 (t0) REVERT: G 95 LYS cc_start: 0.9093 (mmtt) cc_final: 0.8046 (tmtt) REVERT: H 93 MET cc_start: 0.9091 (mmm) cc_final: 0.8781 (tpp) REVERT: H 95 LYS cc_start: 0.9012 (mmtt) cc_final: 0.8021 (tmtt) REVERT: K 95 LYS cc_start: 0.8987 (mmmt) cc_final: 0.8618 (tppt) REVERT: N 66 PHE cc_start: 0.8856 (m-80) cc_final: 0.8596 (m-10) REVERT: P 8 PHE cc_start: 0.8065 (t80) cc_final: 0.7792 (t80) REVERT: T 95 LYS cc_start: 0.8992 (mmmt) cc_final: 0.8656 (mptt) REVERT: V 95 LYS cc_start: 0.9014 (mmmt) cc_final: 0.8604 (mptt) REVERT: 1 95 LYS cc_start: 0.8953 (mmmt) cc_final: 0.8685 (mmmt) REVERT: 7 93 MET cc_start: 0.9115 (tpp) cc_final: 0.8721 (tpp) REVERT: d 95 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8728 (mmmt) REVERT: e 95 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8625 (mptt) REVERT: i 95 LYS cc_start: 0.8827 (mmmt) cc_final: 0.8520 (mmmt) REVERT: k 34 PHE cc_start: 0.8669 (t80) cc_final: 0.8423 (t80) REVERT: l 66 PHE cc_start: 0.8705 (m-80) cc_final: 0.8189 (m-10) REVERT: l 95 LYS cc_start: 0.8965 (mmmt) cc_final: 0.8730 (mmmt) REVERT: m 44 ASN cc_start: 0.8865 (t0) cc_final: 0.8657 (t0) REVERT: o 8 PHE cc_start: 0.7880 (t80) cc_final: 0.7670 (t80) REVERT: q 95 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8653 (mmmt) REVERT: v 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8546 (mmmt) REVERT: y 8 PHE cc_start: 0.7796 (t80) cc_final: 0.7527 (t80) REVERT: y 95 LYS cc_start: 0.8952 (mmmt) cc_final: 0.8554 (mmmt) REVERT: AB 44 ASN cc_start: 0.8883 (t0) cc_final: 0.8680 (t0) REVERT: AB 93 MET cc_start: 0.9075 (tpp) cc_final: 0.8782 (tpp) REVERT: AF 44 ASN cc_start: 0.8781 (t0) cc_final: 0.8580 (t0) REVERT: AL 8 PHE cc_start: 0.7919 (t80) cc_final: 0.7621 (t80) REVERT: AQ 95 LYS cc_start: 0.8875 (mmmt) cc_final: 0.8609 (mmmt) REVERT: AR 8 PHE cc_start: 0.7816 (t80) cc_final: 0.7516 (t80) REVERT: AR 66 PHE cc_start: 0.8632 (m-80) cc_final: 0.8361 (m-10) REVERT: AS 34 PHE cc_start: 0.8726 (t80) cc_final: 0.8452 (t80) REVERT: A1 44 ASN cc_start: 0.8831 (t0) cc_final: 0.8615 (t0) REVERT: A1 95 LYS cc_start: 0.8876 (mmmt) cc_final: 0.8630 (mmmt) REVERT: A2 44 ASN cc_start: 0.8837 (t0) cc_final: 0.8635 (t0) REVERT: A3 95 LYS cc_start: 0.8869 (mmmt) cc_final: 0.8571 (mmmt) REVERT: A 95 LYS cc_start: 0.8833 (mmmt) cc_final: 0.8620 (mmmt) REVERT: BD 95 LYS cc_start: 0.8928 (mmmt) cc_final: 0.8696 (mmmt) REVERT: BG 95 LYS cc_start: 0.9018 (mmtt) cc_final: 0.8680 (mmtm) REVERT: BH 95 LYS cc_start: 0.8933 (mmtt) cc_final: 0.8706 (mmtt) REVERT: BI 95 LYS cc_start: 0.8907 (mmmt) cc_final: 0.8175 (mmmt) REVERT: BL 8 PHE cc_start: 0.7861 (t80) cc_final: 0.7599 (t80) REVERT: BT 44 ASN cc_start: 0.8770 (t0) cc_final: 0.8567 (t0) REVERT: BT 95 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8527 (mmmt) REVERT: BW 95 LYS cc_start: 0.8797 (mmmt) cc_final: 0.8540 (mmmt) REVERT: BX 66 PHE cc_start: 0.8720 (m-10) cc_final: 0.8236 (m-10) REVERT: BY 95 LYS cc_start: 0.8870 (mmmt) cc_final: 0.8542 (mmmt) REVERT: BZ 44 ASN cc_start: 0.8894 (t0) cc_final: 0.8688 (t0) REVERT: B3 95 LYS cc_start: 0.8908 (mmmt) cc_final: 0.8572 (mmmt) REVERT: B4 66 PHE cc_start: 0.8759 (m-80) cc_final: 0.8508 (m-10) REVERT: B6 95 LYS cc_start: 0.9018 (mmmt) cc_final: 0.8667 (mmmt) REVERT: B8 95 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8471 (mmmt) REVERT: B9 44 ASN cc_start: 0.8803 (t0) cc_final: 0.8597 (t0) REVERT: CE 34 PHE cc_start: 0.8502 (t80) cc_final: 0.8298 (t80) REVERT: CE 44 ASN cc_start: 0.8783 (t0) cc_final: 0.8556 (t0) REVERT: CF 8 PHE cc_start: 0.7717 (t80) cc_final: 0.7473 (t80) REVERT: CM 8 PHE cc_start: 0.7954 (t80) cc_final: 0.7749 (t80) REVERT: CM 44 ASN cc_start: 0.8852 (t0) cc_final: 0.8648 (t0) REVERT: CR 8 PHE cc_start: 0.7890 (t80) cc_final: 0.7552 (t80) REVERT: CR 91 ILE cc_start: 0.9122 (mt) cc_final: 0.8828 (mt) REVERT: CS 91 ILE cc_start: 0.9266 (mt) cc_final: 0.8978 (mt) REVERT: CS 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8667 (tpp) REVERT: CV 95 LYS cc_start: 0.8943 (mmmt) cc_final: 0.8688 (mmmt) REVERT: CY 62 MET cc_start: 0.8958 (mmp) cc_final: 0.8653 (mmp) REVERT: C0 95 LYS cc_start: 0.8851 (mmmt) cc_final: 0.8528 (mmmt) REVERT: C5 95 LYS cc_start: 0.8820 (mmmt) cc_final: 0.8459 (mmmt) REVERT: C7 66 PHE cc_start: 0.8733 (m-80) cc_final: 0.8275 (m-10) REVERT: C9 44 ASN cc_start: 0.8949 (t0) cc_final: 0.8740 (t0) REVERT: DF 95 LYS cc_start: 0.9033 (mmmt) cc_final: 0.8825 (mmtm) REVERT: DH 62 MET cc_start: 0.8932 (mmp) cc_final: 0.8704 (mmp) REVERT: DH 95 LYS cc_start: 0.8849 (mmmt) cc_final: 0.8480 (mmmt) REVERT: DI 44 ASN cc_start: 0.8768 (t0) cc_final: 0.8561 (t0) REVERT: DI 93 MET cc_start: 0.9102 (tpp) cc_final: 0.8680 (tpp) REVERT: DM 8 PHE cc_start: 0.7781 (t80) cc_final: 0.7551 (t80) REVERT: DN 95 LYS cc_start: 0.8935 (mmmt) cc_final: 0.8734 (mptt) REVERT: DU 62 MET cc_start: 0.9061 (mmp) cc_final: 0.8819 (mmp) REVERT: D0 8 PHE cc_start: 0.8004 (t80) cc_final: 0.7595 (t80) REVERT: D1 62 MET cc_start: 0.8500 (mmm) cc_final: 0.8220 (mmt) REVERT: D2 95 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8599 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2737 average time/residue: 1.0815 time to fit residues: 5223.8724 Evaluate side-chains 2273 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2273 time to evaluate : 11.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.8980 chunk 1134 optimal weight: 8.9990 chunk 1521 optimal weight: 10.0000 chunk 437 optimal weight: 0.0670 chunk 1316 optimal weight: 6.9990 chunk 210 optimal weight: 10.0000 chunk 396 optimal weight: 10.0000 chunk 1430 optimal weight: 8.9990 chunk 598 optimal weight: 5.9990 chunk 1468 optimal weight: 3.9990 chunk 181 optimal weight: 0.9990 overall best weight: 2.3924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 56 HIS T 56 HIS T 60 ASN b 60 ASN g 56 HIS AR 56 HIS AR 60 ASN BA 60 ASN BW 56 HIS BW 60 ASN BZ 60 ASN B9 56 HIS B9 60 ASN CH 56 HIS CH 60 ASN CI 56 HIS CI 60 ASN CK 56 HIS CM 56 HIS CM 60 ASN C2 60 ASN DL 56 HIS DT 56 HIS DT 60 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3157 r_free = 0.3157 target = 0.052938 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2834 r_free = 0.2834 target = 0.042371 restraints weight = 640654.626| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.043871 restraints weight = 362209.579| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.044944 restraints weight = 247681.672| |-----------------------------------------------------------------------------| r_work (final): 0.2913 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.3430 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 140200 Z= 0.229 Angle : 0.725 11.906 191800 Z= 0.358 Chirality : 0.047 0.213 25200 Planarity : 0.006 0.051 23000 Dihedral : 4.071 24.647 19000 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 11.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.98 % Favored : 95.02 % Rotamer: Outliers : 0.00 % Allowed : 0.57 % Favored : 99.43 % 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: 2.84 (0.06), residues: 18400 helix: 3.07 (0.04), residues: 15600 sheet: None (None), residues: 0 loop : -5.89 (0.05), residues: 2800 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISD2 56 PHE 0.026 0.002 PHECU 69 TYR 0.010 0.001 TYRCT 73 =============================================================================== Job complete usr+sys time: 63581.53 seconds wall clock time: 1094 minutes 18.00 seconds (65658.00 seconds total)