Starting phenix.real_space_refine on Sun Mar 17 18:04:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro6_24589/03_2024/7ro6_24589.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro6_24589/03_2024/7ro6_24589.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/7ro6_24589/03_2024/7ro6_24589.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro6_24589/03_2024/7ro6_24589.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro6_24589/03_2024/7ro6_24589.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ro6_24589/03_2024/7ro6_24589.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: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 137200 Number of models: 1 Model: "" Number of chains: 200 Chain: "B" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "E" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "F" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "G" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "H" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "I" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "J" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "K" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "L" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "M" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "N" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "O" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "P" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "R" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "S" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "T" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "U" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "V" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "W" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "X" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "Z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "a" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "b" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "c" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "d" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "e" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "f" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "g" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "h" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "i" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "j" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "k" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "l" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "m" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "n" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "o" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "p" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "q" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "r" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "s" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "t" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "u" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "v" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "w" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "x" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "y" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "z" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "AZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "A" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "BZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "B9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "CZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C4" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C5" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C6" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C7" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C8" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "C9" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DA" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DB" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DC" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DD" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DE" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DF" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DG" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DH" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DI" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DJ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DK" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DL" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DM" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DN" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DO" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DP" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DQ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DR" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DS" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DT" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DU" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DV" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DW" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DX" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DY" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "DZ" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D0" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D1" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D2" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "D3" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 686 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Time building chain proxies: 50.36, per 1000 atoms: 0.37 Number of scatterers: 137200 At special positions: 0 Unit cell: (300.3, 300.3, 193.6, 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: 38.16 Conformation dependent library (CDL) restraints added in 15.9 seconds 36800 Ramachandran restraints generated. 18400 Oldfield, 0 Emsley, 18400 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33600 Finding SS restraints... Secondary structure from input PDB file: 400 helices and 0 sheets defined 87.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.98 Creating SS restraints... Processing helix chain 'A' and resid 9 through 42 Processing helix chain 'A' and resid 49 through 96 Proline residue: A 57 - end of helix Proline residue: A 70 - end of helix removed outlier: 4.046A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE A 96 " --> pdb=" O ILE A 92 " (cutoff:3.500A) Processing helix chain 'B' and resid 9 through 42 Processing helix chain 'B' and resid 49 through 96 Proline residue: B 57 - end of helix Proline residue: B 70 - end of helix removed outlier: 4.046A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE B 96 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 9 through 42 Processing helix chain 'C' and resid 49 through 96 Proline residue: C 57 - end of helix Proline residue: C 70 - end of helix removed outlier: 4.046A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE C 96 " --> pdb=" O ILE C 92 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 42 Processing helix chain 'D' and resid 49 through 96 Proline residue: D 57 - end of helix Proline residue: D 70 - end of helix removed outlier: 4.047A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE D 96 " --> pdb=" O ILE D 92 " (cutoff:3.500A) Processing helix chain 'E' and resid 9 through 42 Processing helix chain 'E' and resid 49 through 96 Proline residue: E 57 - end of helix Proline residue: E 70 - end of helix removed outlier: 4.046A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE E 96 " --> pdb=" O ILE E 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 9 through 42 Processing helix chain 'F' and resid 49 through 96 Proline residue: F 57 - end of helix Proline residue: F 70 - end of helix removed outlier: 4.047A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE F 96 " --> pdb=" O ILE F 92 " (cutoff:3.500A) Processing helix chain 'G' and resid 9 through 42 Processing helix chain 'G' and resid 49 through 96 Proline residue: G 57 - end of helix Proline residue: G 70 - end of helix removed outlier: 4.046A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE G 96 " --> pdb=" O ILE G 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 9 through 42 Processing helix chain 'H' and resid 49 through 96 Proline residue: H 57 - end of helix Proline residue: H 70 - end of helix removed outlier: 4.047A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE H 96 " --> pdb=" O ILE H 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 9 through 42 Processing helix chain 'I' and resid 49 through 96 Proline residue: I 57 - end of helix Proline residue: I 70 - end of helix removed outlier: 4.047A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE I 96 " --> pdb=" O ILE I 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 9 through 42 Processing helix chain 'J' and resid 49 through 96 Proline residue: J 57 - end of helix Proline residue: J 70 - end of helix removed outlier: 4.047A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE J 96 " --> pdb=" O ILE J 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 9 through 42 Processing helix chain 'K' and resid 49 through 96 Proline residue: K 57 - end of helix Proline residue: K 70 - end of helix removed outlier: 4.046A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE K 96 " --> pdb=" O ILE K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 9 through 42 Processing helix chain 'L' and resid 49 through 96 Proline residue: L 57 - end of helix Proline residue: L 70 - end of helix removed outlier: 4.047A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE L 96 " --> pdb=" O ILE L 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 9 through 42 Processing helix chain 'M' and resid 49 through 96 Proline residue: M 57 - end of helix Proline residue: M 70 - end of helix removed outlier: 4.046A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE M 96 " --> pdb=" O ILE M 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 42 Processing helix chain 'N' and resid 49 through 96 Proline residue: N 57 - end of helix Proline residue: N 70 - end of helix removed outlier: 4.046A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE N 96 " --> pdb=" O ILE N 92 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 42 Processing helix chain 'O' and resid 49 through 96 Proline residue: O 57 - end of helix Proline residue: O 70 - end of helix removed outlier: 4.047A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE O 96 " --> pdb=" O ILE O 92 " (cutoff:3.500A) Processing helix chain 'P' and resid 9 through 42 Processing helix chain 'P' and resid 49 through 96 Proline residue: P 57 - end of helix Proline residue: P 70 - end of helix removed outlier: 4.046A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE P 96 " --> pdb=" O ILE P 92 " (cutoff:3.500A) Processing helix chain 'Q' and resid 9 through 42 Processing helix chain 'Q' and resid 49 through 96 Proline residue: Q 57 - end of helix Proline residue: Q 70 - end of helix removed outlier: 4.047A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE Q 96 " --> pdb=" O ILE Q 92 " (cutoff:3.500A) Processing helix chain 'R' and resid 9 through 42 Processing helix chain 'R' and resid 49 through 96 Proline residue: R 57 - end of helix Proline residue: R 70 - end of helix removed outlier: 4.047A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE R 96 " --> pdb=" O ILE R 92 " (cutoff:3.500A) Processing helix chain 'S' and resid 9 through 42 Processing helix chain 'S' and resid 49 through 96 Proline residue: S 57 - end of helix Proline residue: S 70 - end of helix removed outlier: 4.047A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE S 96 " --> pdb=" O ILE S 92 " (cutoff:3.500A) Processing helix chain 'T' and resid 9 through 42 Processing helix chain 'T' and resid 49 through 96 Proline residue: T 57 - end of helix Proline residue: T 70 - end of helix removed outlier: 4.047A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE T 96 " --> pdb=" O ILE T 92 " (cutoff:3.500A) Processing helix chain 'U' and resid 9 through 42 Processing helix chain 'U' and resid 49 through 96 Proline residue: U 57 - end of helix Proline residue: U 70 - end of helix removed outlier: 4.046A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE U 96 " --> pdb=" O ILE U 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 9 through 42 Processing helix chain 'V' and resid 49 through 96 Proline residue: V 57 - end of helix Proline residue: V 70 - end of helix removed outlier: 4.047A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE V 96 " --> pdb=" O ILE V 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 9 through 42 Processing helix chain 'W' and resid 49 through 96 Proline residue: W 57 - end of helix Proline residue: W 70 - end of helix removed outlier: 4.047A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE W 96 " --> pdb=" O ILE W 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 9 through 42 Processing helix chain 'X' and resid 49 through 96 Proline residue: X 57 - end of helix Proline residue: X 70 - end of helix removed outlier: 4.047A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE X 96 " --> pdb=" O ILE X 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 42 Processing helix chain 'Y' and resid 49 through 96 Proline residue: Y 57 - end of helix Proline residue: Y 70 - end of helix removed outlier: 4.046A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE Y 96 " --> pdb=" O ILE Y 92 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 42 Processing helix chain 'Z' and resid 49 through 96 Proline residue: Z 57 - end of helix Proline residue: Z 70 - end of helix removed outlier: 4.047A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE Z 96 " --> pdb=" O ILE Z 92 " (cutoff:3.500A) Processing helix chain '0' and resid 9 through 42 Processing helix chain '0' and resid 49 through 96 Proline residue: 0 57 - end of helix Proline residue: 0 70 - end of helix removed outlier: 4.046A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE 0 96 " --> pdb=" O ILE 0 92 " (cutoff:3.500A) Processing helix chain '1' and resid 9 through 42 Processing helix chain '1' and resid 49 through 96 Proline residue: 1 57 - end of helix Proline residue: 1 70 - end of helix removed outlier: 4.047A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE 1 96 " --> pdb=" O ILE 1 92 " (cutoff:3.500A) Processing helix chain '2' and resid 9 through 42 Processing helix chain '2' and resid 49 through 96 Proline residue: 2 57 - end of helix Proline residue: 2 70 - end of helix removed outlier: 4.047A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 2 96 " --> pdb=" O ILE 2 92 " (cutoff:3.500A) Processing helix chain '3' and resid 9 through 42 Processing helix chain '3' and resid 49 through 96 Proline residue: 3 57 - end of helix Proline residue: 3 70 - end of helix removed outlier: 4.046A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 3 96 " --> pdb=" O ILE 3 92 " (cutoff:3.500A) Processing helix chain '4' and resid 9 through 42 Processing helix chain '4' and resid 49 through 96 Proline residue: 4 57 - end of helix Proline residue: 4 70 - end of helix removed outlier: 4.046A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 4 96 " --> pdb=" O ILE 4 92 " (cutoff:3.500A) Processing helix chain '5' and resid 9 through 42 Processing helix chain '5' and resid 49 through 96 Proline residue: 5 57 - end of helix Proline residue: 5 70 - end of helix removed outlier: 4.047A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 5 96 " --> pdb=" O ILE 5 92 " (cutoff:3.500A) Processing helix chain '6' and resid 9 through 42 Processing helix chain '6' and resid 49 through 96 Proline residue: 6 57 - end of helix Proline residue: 6 70 - end of helix removed outlier: 4.046A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 6 96 " --> pdb=" O ILE 6 92 " (cutoff:3.500A) Processing helix chain '7' and resid 9 through 42 Processing helix chain '7' and resid 49 through 96 Proline residue: 7 57 - end of helix Proline residue: 7 70 - end of helix removed outlier: 4.046A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 7 96 " --> pdb=" O ILE 7 92 " (cutoff:3.500A) Processing helix chain '8' and resid 9 through 42 Processing helix chain '8' and resid 49 through 96 Proline residue: 8 57 - end of helix Proline residue: 8 70 - end of helix removed outlier: 4.046A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE 8 96 " --> pdb=" O ILE 8 92 " (cutoff:3.500A) Processing helix chain '9' and resid 9 through 42 Processing helix chain '9' and resid 49 through 96 Proline residue: 9 57 - end of helix Proline residue: 9 70 - end of helix removed outlier: 4.046A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE 9 96 " --> pdb=" O ILE 9 92 " (cutoff:3.500A) Processing helix chain 'a' and resid 9 through 42 Processing helix chain 'a' and resid 49 through 96 Proline residue: a 57 - end of helix Proline residue: a 70 - end of helix removed outlier: 4.046A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE a 96 " --> pdb=" O ILE a 92 " (cutoff:3.500A) Processing helix chain 'b' and resid 9 through 42 Processing helix chain 'b' and resid 49 through 96 Proline residue: b 57 - end of helix Proline residue: b 70 - end of helix removed outlier: 4.046A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE b 96 " --> pdb=" O ILE b 92 " (cutoff:3.500A) Processing helix chain 'c' and resid 9 through 42 Processing helix chain 'c' and resid 49 through 96 Proline residue: c 57 - end of helix Proline residue: c 70 - end of helix removed outlier: 4.046A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE c 96 " --> pdb=" O ILE c 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 42 Processing helix chain 'd' and resid 49 through 96 Proline residue: d 57 - end of helix Proline residue: d 70 - end of helix removed outlier: 4.046A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE d 96 " --> pdb=" O ILE d 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 9 through 42 Processing helix chain 'e' and resid 49 through 96 Proline residue: e 57 - end of helix Proline residue: e 70 - end of helix removed outlier: 4.047A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE e 96 " --> pdb=" O ILE e 92 " (cutoff:3.500A) Processing helix chain 'f' and resid 9 through 42 Processing helix chain 'f' and resid 49 through 96 Proline residue: f 57 - end of helix Proline residue: f 70 - end of helix removed outlier: 4.046A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE f 96 " --> pdb=" O ILE f 92 " (cutoff:3.500A) Processing helix chain 'g' and resid 9 through 42 Processing helix chain 'g' and resid 49 through 96 Proline residue: g 57 - end of helix Proline residue: g 70 - end of helix removed outlier: 4.046A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE g 96 " --> pdb=" O ILE g 92 " (cutoff:3.500A) Processing helix chain 'h' and resid 9 through 42 Processing helix chain 'h' and resid 49 through 96 Proline residue: h 57 - end of helix Proline residue: h 70 - end of helix removed outlier: 4.046A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE h 96 " --> pdb=" O ILE h 92 " (cutoff:3.500A) Processing helix chain 'i' and resid 9 through 42 Processing helix chain 'i' and resid 49 through 96 Proline residue: i 57 - end of helix Proline residue: i 70 - end of helix removed outlier: 4.046A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE i 96 " --> pdb=" O ILE i 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 42 Processing helix chain 'j' and resid 49 through 96 Proline residue: j 57 - end of helix Proline residue: j 70 - end of helix removed outlier: 4.047A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE j 96 " --> pdb=" O ILE j 92 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 42 Processing helix chain 'k' and resid 49 through 96 Proline residue: k 57 - end of helix Proline residue: k 70 - end of helix removed outlier: 4.047A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE k 96 " --> pdb=" O ILE k 92 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 42 Processing helix chain 'l' and resid 49 through 96 Proline residue: l 57 - end of helix Proline residue: l 70 - end of helix removed outlier: 4.047A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE l 96 " --> pdb=" O ILE l 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 42 Processing helix chain 'm' and resid 49 through 96 Proline residue: m 57 - end of helix Proline residue: m 70 - end of helix removed outlier: 4.046A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE m 96 " --> pdb=" O ILE m 92 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 42 Processing helix chain 'n' and resid 49 through 96 Proline residue: n 57 - end of helix Proline residue: n 70 - end of helix removed outlier: 4.047A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE n 96 " --> pdb=" O ILE n 92 " (cutoff:3.500A) Processing helix chain 'o' and resid 9 through 42 Processing helix chain 'o' and resid 49 through 96 Proline residue: o 57 - end of helix Proline residue: o 70 - end of helix removed outlier: 4.046A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE o 96 " --> pdb=" O ILE o 92 " (cutoff:3.500A) Processing helix chain 'p' and resid 9 through 42 Processing helix chain 'p' and resid 49 through 96 Proline residue: p 57 - end of helix Proline residue: p 70 - end of helix removed outlier: 4.047A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE p 96 " --> pdb=" O ILE p 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 9 through 42 Processing helix chain 'q' and resid 49 through 96 Proline residue: q 57 - end of helix Proline residue: q 70 - end of helix removed outlier: 4.046A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE q 96 " --> pdb=" O ILE q 92 " (cutoff:3.500A) Processing helix chain 'r' and resid 9 through 42 Processing helix chain 'r' and resid 49 through 96 Proline residue: r 57 - end of helix Proline residue: r 70 - end of helix removed outlier: 4.046A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE r 96 " --> pdb=" O ILE r 92 " (cutoff:3.500A) Processing helix chain 's' and resid 9 through 42 Processing helix chain 's' and resid 49 through 96 Proline residue: s 57 - end of helix Proline residue: s 70 - end of helix removed outlier: 4.046A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE s 96 " --> pdb=" O ILE s 92 " (cutoff:3.500A) Processing helix chain 't' and resid 9 through 42 Processing helix chain 't' and resid 49 through 96 Proline residue: t 57 - end of helix Proline residue: t 70 - end of helix removed outlier: 4.046A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE t 96 " --> pdb=" O ILE t 92 " (cutoff:3.500A) Processing helix chain 'u' and resid 9 through 42 Processing helix chain 'u' and resid 49 through 96 Proline residue: u 57 - end of helix Proline residue: u 70 - end of helix removed outlier: 4.046A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE u 96 " --> pdb=" O ILE u 92 " (cutoff:3.500A) Processing helix chain 'v' and resid 9 through 42 Processing helix chain 'v' and resid 49 through 96 Proline residue: v 57 - end of helix Proline residue: v 70 - end of helix removed outlier: 4.046A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE v 96 " --> pdb=" O ILE v 92 " (cutoff:3.500A) Processing helix chain 'w' and resid 9 through 42 Processing helix chain 'w' and resid 49 through 96 Proline residue: w 57 - end of helix Proline residue: w 70 - end of helix removed outlier: 4.046A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE w 96 " --> pdb=" O ILE w 92 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 42 Processing helix chain 'x' and resid 49 through 96 Proline residue: x 57 - end of helix Proline residue: x 70 - end of helix removed outlier: 4.047A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE x 96 " --> pdb=" O ILE x 92 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 42 Processing helix chain 'y' and resid 49 through 96 Proline residue: y 57 - end of helix Proline residue: y 70 - end of helix removed outlier: 4.047A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE y 96 " --> pdb=" O ILE y 92 " (cutoff:3.500A) Processing helix chain 'z' and resid 9 through 42 Processing helix chain 'z' and resid 49 through 96 Proline residue: z 57 - end of helix Proline residue: z 70 - end of helix removed outlier: 4.047A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE z 96 " --> pdb=" O ILE z 92 " (cutoff:3.500A) Processing helix chain 'AA' and resid 9 through 42 Processing helix chain 'AA' and resid 49 through 96 Proline residue: AA 57 - end of helix Proline residue: AA 70 - end of helix removed outlier: 4.047A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAA 96 " --> pdb=" O ILEAA 92 " (cutoff:3.500A) Processing helix chain 'AB' and resid 9 through 42 Processing helix chain 'AB' and resid 49 through 96 Proline residue: AB 57 - end of helix Proline residue: AB 70 - end of helix removed outlier: 4.047A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAB 96 " --> pdb=" O ILEAB 92 " (cutoff:3.500A) Processing helix chain 'AC' and resid 9 through 42 Processing helix chain 'AC' and resid 49 through 96 Proline residue: AC 57 - end of helix Proline residue: AC 70 - end of helix removed outlier: 4.046A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAC 96 " --> pdb=" O ILEAC 92 " (cutoff:3.500A) Processing helix chain 'AD' and resid 9 through 42 Processing helix chain 'AD' and resid 49 through 96 Proline residue: AD 57 - end of helix Proline residue: AD 70 - end of helix removed outlier: 4.046A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAD 96 " --> pdb=" O ILEAD 92 " (cutoff:3.500A) Processing helix chain 'AE' and resid 9 through 42 Processing helix chain 'AE' and resid 49 through 96 Proline residue: AE 57 - end of helix Proline residue: AE 70 - end of helix removed outlier: 4.046A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAE 96 " --> pdb=" O ILEAE 92 " (cutoff:3.500A) Processing helix chain 'AF' and resid 9 through 42 Processing helix chain 'AF' and resid 49 through 96 Proline residue: AF 57 - end of helix Proline residue: AF 70 - end of helix removed outlier: 4.047A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAF 96 " --> pdb=" O ILEAF 92 " (cutoff:3.500A) Processing helix chain 'AG' and resid 9 through 42 Processing helix chain 'AG' and resid 49 through 96 Proline residue: AG 57 - end of helix Proline residue: AG 70 - end of helix removed outlier: 4.046A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAG 96 " --> pdb=" O ILEAG 92 " (cutoff:3.500A) Processing helix chain 'AH' and resid 9 through 42 Processing helix chain 'AH' and resid 49 through 96 Proline residue: AH 57 - end of helix Proline residue: AH 70 - end of helix removed outlier: 4.047A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAH 96 " --> pdb=" O ILEAH 92 " (cutoff:3.500A) Processing helix chain 'AI' and resid 9 through 42 Processing helix chain 'AI' and resid 49 through 96 Proline residue: AI 57 - end of helix Proline residue: AI 70 - end of helix removed outlier: 4.046A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAI 96 " --> pdb=" O ILEAI 92 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 9 through 42 Processing helix chain 'AJ' and resid 49 through 96 Proline residue: AJ 57 - end of helix Proline residue: AJ 70 - end of helix removed outlier: 4.046A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAJ 96 " --> pdb=" O ILEAJ 92 " (cutoff:3.500A) Processing helix chain 'AK' and resid 9 through 42 Processing helix chain 'AK' and resid 49 through 96 Proline residue: AK 57 - end of helix Proline residue: AK 70 - end of helix removed outlier: 4.047A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAK 96 " --> pdb=" O ILEAK 92 " (cutoff:3.500A) Processing helix chain 'AL' and resid 9 through 42 Processing helix chain 'AL' and resid 49 through 96 Proline residue: AL 57 - end of helix Proline residue: AL 70 - end of helix removed outlier: 4.046A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAL 96 " --> pdb=" O ILEAL 92 " (cutoff:3.500A) Processing helix chain 'AM' and resid 9 through 42 Processing helix chain 'AM' and resid 49 through 96 Proline residue: AM 57 - end of helix Proline residue: AM 70 - end of helix removed outlier: 4.047A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAM 96 " --> pdb=" O ILEAM 92 " (cutoff:3.500A) Processing helix chain 'AN' and resid 9 through 42 Processing helix chain 'AN' and resid 49 through 96 Proline residue: AN 57 - end of helix Proline residue: AN 70 - end of helix removed outlier: 4.046A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAN 96 " --> pdb=" O ILEAN 92 " (cutoff:3.500A) Processing helix chain 'AO' and resid 9 through 42 Processing helix chain 'AO' and resid 49 through 96 Proline residue: AO 57 - end of helix Proline residue: AO 70 - end of helix removed outlier: 4.046A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAO 96 " --> pdb=" O ILEAO 92 " (cutoff:3.500A) Processing helix chain 'AP' and resid 9 through 42 Processing helix chain 'AP' and resid 49 through 96 Proline residue: AP 57 - end of helix Proline residue: AP 70 - end of helix removed outlier: 4.046A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAP 96 " --> pdb=" O ILEAP 92 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 9 through 42 Processing helix chain 'AQ' and resid 49 through 96 Proline residue: AQ 57 - end of helix Proline residue: AQ 70 - end of helix removed outlier: 4.047A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAQ 96 " --> pdb=" O ILEAQ 92 " (cutoff:3.500A) Processing helix chain 'AR' and resid 9 through 42 Processing helix chain 'AR' and resid 49 through 96 Proline residue: AR 57 - end of helix Proline residue: AR 70 - end of helix removed outlier: 4.046A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAR 96 " --> pdb=" O ILEAR 92 " (cutoff:3.500A) Processing helix chain 'AS' and resid 9 through 42 Processing helix chain 'AS' and resid 49 through 96 Proline residue: AS 57 - end of helix Proline residue: AS 70 - end of helix removed outlier: 4.047A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAS 96 " --> pdb=" O ILEAS 92 " (cutoff:3.500A) Processing helix chain 'AT' and resid 9 through 42 Processing helix chain 'AT' and resid 49 through 96 Proline residue: AT 57 - end of helix Proline residue: AT 70 - end of helix removed outlier: 4.047A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAT 96 " --> pdb=" O ILEAT 92 " (cutoff:3.500A) Processing helix chain 'AU' and resid 9 through 42 Processing helix chain 'AU' and resid 49 through 96 Proline residue: AU 57 - end of helix Proline residue: AU 70 - end of helix removed outlier: 4.046A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAU 96 " --> pdb=" O ILEAU 92 " (cutoff:3.500A) Processing helix chain 'AV' and resid 9 through 42 Processing helix chain 'AV' and resid 49 through 96 Proline residue: AV 57 - end of helix Proline residue: AV 70 - end of helix removed outlier: 4.046A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAV 96 " --> pdb=" O ILEAV 92 " (cutoff:3.500A) Processing helix chain 'AW' and resid 9 through 42 Processing helix chain 'AW' and resid 49 through 96 Proline residue: AW 57 - end of helix Proline residue: AW 70 - end of helix removed outlier: 4.046A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAW 96 " --> pdb=" O ILEAW 92 " (cutoff:3.500A) Processing helix chain 'AX' and resid 9 through 42 Processing helix chain 'AX' and resid 49 through 96 Proline residue: AX 57 - end of helix Proline residue: AX 70 - end of helix removed outlier: 4.046A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAX 96 " --> pdb=" O ILEAX 92 " (cutoff:3.500A) Processing helix chain 'AY' and resid 9 through 42 Processing helix chain 'AY' and resid 49 through 96 Proline residue: AY 57 - end of helix Proline residue: AY 70 - end of helix removed outlier: 4.047A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEAY 96 " --> pdb=" O ILEAY 92 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 9 through 42 Processing helix chain 'AZ' and resid 49 through 96 Proline residue: AZ 57 - end of helix Proline residue: AZ 70 - end of helix removed outlier: 4.047A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEAZ 96 " --> pdb=" O ILEAZ 92 " (cutoff:3.500A) Processing helix chain 'A0' and resid 9 through 42 Processing helix chain 'A0' and resid 49 through 96 Proline residue: A0 57 - end of helix Proline residue: A0 70 - end of helix removed outlier: 4.046A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA0 96 " --> pdb=" O ILEA0 92 " (cutoff:3.500A) Processing helix chain 'A1' and resid 9 through 42 Processing helix chain 'A1' and resid 49 through 96 Proline residue: A1 57 - end of helix Proline residue: A1 70 - end of helix removed outlier: 4.046A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA1 96 " --> pdb=" O ILEA1 92 " (cutoff:3.500A) Processing helix chain 'A2' and resid 9 through 42 Processing helix chain 'A2' and resid 49 through 96 Proline residue: A2 57 - end of helix Proline residue: A2 70 - end of helix removed outlier: 4.047A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEA2 96 " --> pdb=" O ILEA2 92 " (cutoff:3.500A) Processing helix chain 'A3' and resid 9 through 42 Processing helix chain 'A3' and resid 49 through 96 Proline residue: A3 57 - end of helix Proline residue: A3 70 - end of helix removed outlier: 4.046A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA3 96 " --> pdb=" O ILEA3 92 " (cutoff:3.500A) Processing helix chain 'A4' and resid 9 through 42 Processing helix chain 'A4' and resid 49 through 96 Proline residue: A4 57 - end of helix Proline residue: A4 70 - end of helix removed outlier: 4.046A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA4 96 " --> pdb=" O ILEA4 92 " (cutoff:3.500A) Processing helix chain 'A5' and resid 9 through 42 Processing helix chain 'A5' and resid 49 through 96 Proline residue: A5 57 - end of helix Proline residue: A5 70 - end of helix removed outlier: 4.046A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA5 96 " --> pdb=" O ILEA5 92 " (cutoff:3.500A) Processing helix chain 'A6' and resid 9 through 42 Processing helix chain 'A6' and resid 49 through 96 Proline residue: A6 57 - end of helix Proline residue: A6 70 - end of helix removed outlier: 4.047A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA6 96 " --> pdb=" O ILEA6 92 " (cutoff:3.500A) Processing helix chain 'A7' and resid 9 through 42 Processing helix chain 'A7' and resid 49 through 96 Proline residue: A7 57 - end of helix Proline residue: A7 70 - end of helix removed outlier: 4.046A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA7 96 " --> pdb=" O ILEA7 92 " (cutoff:3.500A) Processing helix chain 'A8' and resid 9 through 42 Processing helix chain 'A8' and resid 49 through 96 Proline residue: A8 57 - end of helix Proline residue: A8 70 - end of helix removed outlier: 4.046A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEA8 96 " --> pdb=" O ILEA8 92 " (cutoff:3.500A) Processing helix chain 'A9' and resid 9 through 42 Processing helix chain 'A9' and resid 49 through 96 Proline residue: A9 57 - end of helix Proline residue: A9 70 - end of helix removed outlier: 4.046A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEA9 96 " --> pdb=" O ILEA9 92 " (cutoff:3.500A) Processing helix chain 'BA' and resid 9 through 42 Processing helix chain 'BA' and resid 49 through 96 Proline residue: BA 57 - end of helix Proline residue: BA 70 - end of helix removed outlier: 4.046A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBA 96 " --> pdb=" O ILEBA 92 " (cutoff:3.500A) Processing helix chain 'BB' and resid 9 through 42 Processing helix chain 'BB' and resid 49 through 96 Proline residue: BB 57 - end of helix Proline residue: BB 70 - end of helix removed outlier: 4.047A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBB 96 " --> pdb=" O ILEBB 92 " (cutoff:3.500A) Processing helix chain 'BC' and resid 9 through 42 Processing helix chain 'BC' and resid 49 through 96 Proline residue: BC 57 - end of helix Proline residue: BC 70 - end of helix removed outlier: 4.047A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBC 96 " --> pdb=" O ILEBC 92 " (cutoff:3.500A) Processing helix chain 'BD' and resid 9 through 42 Processing helix chain 'BD' and resid 49 through 96 Proline residue: BD 57 - end of helix Proline residue: BD 70 - end of helix removed outlier: 4.047A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBD 96 " --> pdb=" O ILEBD 92 " (cutoff:3.500A) Processing helix chain 'BE' and resid 9 through 42 Processing helix chain 'BE' and resid 49 through 96 Proline residue: BE 57 - end of helix Proline residue: BE 70 - end of helix removed outlier: 4.047A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBE 96 " --> pdb=" O ILEBE 92 " (cutoff:3.500A) Processing helix chain 'BF' and resid 9 through 42 Processing helix chain 'BF' and resid 49 through 96 Proline residue: BF 57 - end of helix Proline residue: BF 70 - end of helix removed outlier: 4.046A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBF 96 " --> pdb=" O ILEBF 92 " (cutoff:3.500A) Processing helix chain 'BG' and resid 9 through 42 Processing helix chain 'BG' and resid 49 through 96 Proline residue: BG 57 - end of helix Proline residue: BG 70 - end of helix removed outlier: 4.047A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBG 96 " --> pdb=" O ILEBG 92 " (cutoff:3.500A) Processing helix chain 'BH' and resid 9 through 42 Processing helix chain 'BH' and resid 49 through 96 Proline residue: BH 57 - end of helix Proline residue: BH 70 - end of helix removed outlier: 4.047A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBH 96 " --> pdb=" O ILEBH 92 " (cutoff:3.500A) Processing helix chain 'BI' and resid 9 through 42 Processing helix chain 'BI' and resid 49 through 96 Proline residue: BI 57 - end of helix Proline residue: BI 70 - end of helix removed outlier: 4.046A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBI 96 " --> pdb=" O ILEBI 92 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 9 through 42 Processing helix chain 'BJ' and resid 49 through 96 Proline residue: BJ 57 - end of helix Proline residue: BJ 70 - end of helix removed outlier: 4.047A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBJ 96 " --> pdb=" O ILEBJ 92 " (cutoff:3.500A) Processing helix chain 'BK' and resid 9 through 42 Processing helix chain 'BK' and resid 49 through 96 Proline residue: BK 57 - end of helix Proline residue: BK 70 - end of helix removed outlier: 4.047A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBK 96 " --> pdb=" O ILEBK 92 " (cutoff:3.500A) Processing helix chain 'BL' and resid 9 through 42 Processing helix chain 'BL' and resid 49 through 96 Proline residue: BL 57 - end of helix Proline residue: BL 70 - end of helix removed outlier: 4.046A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBL 96 " --> pdb=" O ILEBL 92 " (cutoff:3.500A) Processing helix chain 'BM' and resid 9 through 42 Processing helix chain 'BM' and resid 49 through 96 Proline residue: BM 57 - end of helix Proline residue: BM 70 - end of helix removed outlier: 4.046A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBM 96 " --> pdb=" O ILEBM 92 " (cutoff:3.500A) Processing helix chain 'BN' and resid 9 through 42 Processing helix chain 'BN' and resid 49 through 96 Proline residue: BN 57 - end of helix Proline residue: BN 70 - end of helix removed outlier: 4.047A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBN 96 " --> pdb=" O ILEBN 92 " (cutoff:3.500A) Processing helix chain 'BO' and resid 9 through 42 Processing helix chain 'BO' and resid 49 through 96 Proline residue: BO 57 - end of helix Proline residue: BO 70 - end of helix removed outlier: 4.046A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBO 96 " --> pdb=" O ILEBO 92 " (cutoff:3.500A) Processing helix chain 'BP' and resid 9 through 42 Processing helix chain 'BP' and resid 49 through 96 Proline residue: BP 57 - end of helix Proline residue: BP 70 - end of helix removed outlier: 4.047A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBP 96 " --> pdb=" O ILEBP 92 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 9 through 42 Processing helix chain 'BQ' and resid 49 through 96 Proline residue: BQ 57 - end of helix Proline residue: BQ 70 - end of helix removed outlier: 4.047A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBQ 96 " --> pdb=" O ILEBQ 92 " (cutoff:3.500A) Processing helix chain 'BR' and resid 9 through 42 Processing helix chain 'BR' and resid 49 through 96 Proline residue: BR 57 - end of helix Proline residue: BR 70 - end of helix removed outlier: 4.046A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBR 96 " --> pdb=" O ILEBR 92 " (cutoff:3.500A) Processing helix chain 'BS' and resid 9 through 42 Processing helix chain 'BS' and resid 49 through 96 Proline residue: BS 57 - end of helix Proline residue: BS 70 - end of helix removed outlier: 4.046A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBS 96 " --> pdb=" O ILEBS 92 " (cutoff:3.500A) Processing helix chain 'BT' and resid 9 through 42 Processing helix chain 'BT' and resid 49 through 96 Proline residue: BT 57 - end of helix Proline residue: BT 70 - end of helix removed outlier: 4.046A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBT 96 " --> pdb=" O ILEBT 92 " (cutoff:3.500A) Processing helix chain 'BU' and resid 9 through 42 Processing helix chain 'BU' and resid 49 through 96 Proline residue: BU 57 - end of helix Proline residue: BU 70 - end of helix removed outlier: 4.046A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBU 96 " --> pdb=" O ILEBU 92 " (cutoff:3.500A) Processing helix chain 'BV' and resid 9 through 42 Processing helix chain 'BV' and resid 49 through 96 Proline residue: BV 57 - end of helix Proline residue: BV 70 - end of helix removed outlier: 4.047A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBV 96 " --> pdb=" O ILEBV 92 " (cutoff:3.500A) Processing helix chain 'BW' and resid 9 through 42 Processing helix chain 'BW' and resid 49 through 96 Proline residue: BW 57 - end of helix Proline residue: BW 70 - end of helix removed outlier: 4.047A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBW 96 " --> pdb=" O ILEBW 92 " (cutoff:3.500A) Processing helix chain 'BX' and resid 9 through 42 Processing helix chain 'BX' and resid 49 through 96 Proline residue: BX 57 - end of helix Proline residue: BX 70 - end of helix removed outlier: 4.046A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBX 96 " --> pdb=" O ILEBX 92 " (cutoff:3.500A) Processing helix chain 'BY' and resid 9 through 42 Processing helix chain 'BY' and resid 49 through 96 Proline residue: BY 57 - end of helix Proline residue: BY 70 - end of helix removed outlier: 4.046A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEBY 96 " --> pdb=" O ILEBY 92 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 9 through 42 Processing helix chain 'BZ' and resid 49 through 96 Proline residue: BZ 57 - end of helix Proline residue: BZ 70 - end of helix removed outlier: 4.046A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEBZ 96 " --> pdb=" O ILEBZ 92 " (cutoff:3.500A) Processing helix chain 'B0' and resid 9 through 42 Processing helix chain 'B0' and resid 49 through 96 Proline residue: B0 57 - end of helix Proline residue: B0 70 - end of helix removed outlier: 4.046A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEB0 96 " --> pdb=" O ILEB0 92 " (cutoff:3.500A) Processing helix chain 'B1' and resid 9 through 42 Processing helix chain 'B1' and resid 49 through 96 Proline residue: B1 57 - end of helix Proline residue: B1 70 - end of helix removed outlier: 4.047A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB1 96 " --> pdb=" O ILEB1 92 " (cutoff:3.500A) Processing helix chain 'B2' and resid 9 through 42 Processing helix chain 'B2' and resid 49 through 96 Proline residue: B2 57 - end of helix Proline residue: B2 70 - end of helix removed outlier: 4.047A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB2 96 " --> pdb=" O ILEB2 92 " (cutoff:3.500A) Processing helix chain 'B3' and resid 9 through 42 Processing helix chain 'B3' and resid 49 through 96 Proline residue: B3 57 - end of helix Proline residue: B3 70 - end of helix removed outlier: 4.047A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEB3 96 " --> pdb=" O ILEB3 92 " (cutoff:3.500A) Processing helix chain 'B4' and resid 9 through 42 Processing helix chain 'B4' and resid 49 through 96 Proline residue: B4 57 - end of helix Proline residue: B4 70 - end of helix removed outlier: 4.046A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEB4 96 " --> pdb=" O ILEB4 92 " (cutoff:3.500A) Processing helix chain 'B5' and resid 9 through 42 Processing helix chain 'B5' and resid 49 through 96 Proline residue: B5 57 - end of helix Proline residue: B5 70 - end of helix removed outlier: 4.046A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB5 96 " --> pdb=" O ILEB5 92 " (cutoff:3.500A) Processing helix chain 'B6' and resid 9 through 42 Processing helix chain 'B6' and resid 49 through 96 Proline residue: B6 57 - end of helix Proline residue: B6 70 - end of helix removed outlier: 4.047A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB6 96 " --> pdb=" O ILEB6 92 " (cutoff:3.500A) Processing helix chain 'B7' and resid 9 through 42 Processing helix chain 'B7' and resid 49 through 96 Proline residue: B7 57 - end of helix Proline residue: B7 70 - end of helix removed outlier: 4.046A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB7 96 " --> pdb=" O ILEB7 92 " (cutoff:3.500A) Processing helix chain 'B8' and resid 9 through 42 Processing helix chain 'B8' and resid 49 through 96 Proline residue: B8 57 - end of helix Proline residue: B8 70 - end of helix removed outlier: 4.047A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEB8 96 " --> pdb=" O ILEB8 92 " (cutoff:3.500A) Processing helix chain 'B9' and resid 9 through 42 Processing helix chain 'B9' and resid 49 through 96 Proline residue: B9 57 - end of helix Proline residue: B9 70 - end of helix removed outlier: 4.046A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEB9 96 " --> pdb=" O ILEB9 92 " (cutoff:3.500A) Processing helix chain 'CA' and resid 9 through 42 Processing helix chain 'CA' and resid 49 through 96 Proline residue: CA 57 - end of helix Proline residue: CA 70 - end of helix removed outlier: 4.046A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECA 96 " --> pdb=" O ILECA 92 " (cutoff:3.500A) Processing helix chain 'CB' and resid 9 through 42 Processing helix chain 'CB' and resid 49 through 96 Proline residue: CB 57 - end of helix Proline residue: CB 70 - end of helix removed outlier: 4.046A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECB 96 " --> pdb=" O ILECB 92 " (cutoff:3.500A) Processing helix chain 'CC' and resid 9 through 42 Processing helix chain 'CC' and resid 49 through 96 Proline residue: CC 57 - end of helix Proline residue: CC 70 - end of helix removed outlier: 4.047A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECC 96 " --> pdb=" O ILECC 92 " (cutoff:3.500A) Processing helix chain 'CD' and resid 9 through 42 Processing helix chain 'CD' and resid 49 through 96 Proline residue: CD 57 - end of helix Proline residue: CD 70 - end of helix removed outlier: 4.047A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECD 96 " --> pdb=" O ILECD 92 " (cutoff:3.500A) Processing helix chain 'CE' and resid 9 through 42 Processing helix chain 'CE' and resid 49 through 96 Proline residue: CE 57 - end of helix Proline residue: CE 70 - end of helix removed outlier: 4.047A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECE 96 " --> pdb=" O ILECE 92 " (cutoff:3.500A) Processing helix chain 'CF' and resid 9 through 42 Processing helix chain 'CF' and resid 49 through 96 Proline residue: CF 57 - end of helix Proline residue: CF 70 - end of helix removed outlier: 4.046A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECF 96 " --> pdb=" O ILECF 92 " (cutoff:3.500A) Processing helix chain 'CG' and resid 9 through 42 Processing helix chain 'CG' and resid 49 through 96 Proline residue: CG 57 - end of helix Proline residue: CG 70 - end of helix removed outlier: 4.046A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECG 96 " --> pdb=" O ILECG 92 " (cutoff:3.500A) Processing helix chain 'CH' and resid 9 through 42 Processing helix chain 'CH' and resid 49 through 96 Proline residue: CH 57 - end of helix Proline residue: CH 70 - end of helix removed outlier: 4.046A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECH 96 " --> pdb=" O ILECH 92 " (cutoff:3.500A) Processing helix chain 'CI' and resid 9 through 42 Processing helix chain 'CI' and resid 49 through 96 Proline residue: CI 57 - end of helix Proline residue: CI 70 - end of helix removed outlier: 4.046A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECI 96 " --> pdb=" O ILECI 92 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 9 through 42 Processing helix chain 'CJ' and resid 49 through 96 Proline residue: CJ 57 - end of helix Proline residue: CJ 70 - end of helix removed outlier: 4.047A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECJ 96 " --> pdb=" O ILECJ 92 " (cutoff:3.500A) Processing helix chain 'CK' and resid 9 through 42 Processing helix chain 'CK' and resid 49 through 96 Proline residue: CK 57 - end of helix Proline residue: CK 70 - end of helix removed outlier: 4.046A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECK 96 " --> pdb=" O ILECK 92 " (cutoff:3.500A) Processing helix chain 'CL' and resid 9 through 42 Processing helix chain 'CL' and resid 49 through 96 Proline residue: CL 57 - end of helix Proline residue: CL 70 - end of helix removed outlier: 4.047A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECL 96 " --> pdb=" O ILECL 92 " (cutoff:3.500A) Processing helix chain 'CM' and resid 9 through 42 Processing helix chain 'CM' and resid 49 through 96 Proline residue: CM 57 - end of helix Proline residue: CM 70 - end of helix removed outlier: 4.046A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECM 96 " --> pdb=" O ILECM 92 " (cutoff:3.500A) Processing helix chain 'CN' and resid 9 through 42 Processing helix chain 'CN' and resid 49 through 96 Proline residue: CN 57 - end of helix Proline residue: CN 70 - end of helix removed outlier: 4.047A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECN 96 " --> pdb=" O ILECN 92 " (cutoff:3.500A) Processing helix chain 'CO' and resid 9 through 42 Processing helix chain 'CO' and resid 49 through 96 Proline residue: CO 57 - end of helix Proline residue: CO 70 - end of helix removed outlier: 4.047A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECO 96 " --> pdb=" O ILECO 92 " (cutoff:3.500A) Processing helix chain 'CP' and resid 9 through 42 Processing helix chain 'CP' and resid 49 through 96 Proline residue: CP 57 - end of helix Proline residue: CP 70 - end of helix removed outlier: 4.046A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECP 96 " --> pdb=" O ILECP 92 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 9 through 42 Processing helix chain 'CQ' and resid 49 through 96 Proline residue: CQ 57 - end of helix Proline residue: CQ 70 - end of helix removed outlier: 4.046A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECQ 96 " --> pdb=" O ILECQ 92 " (cutoff:3.500A) Processing helix chain 'CR' and resid 9 through 42 Processing helix chain 'CR' and resid 49 through 96 Proline residue: CR 57 - end of helix Proline residue: CR 70 - end of helix removed outlier: 4.046A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECR 96 " --> pdb=" O ILECR 92 " (cutoff:3.500A) Processing helix chain 'CS' and resid 9 through 42 Processing helix chain 'CS' and resid 49 through 96 Proline residue: CS 57 - end of helix Proline residue: CS 70 - end of helix removed outlier: 4.047A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECS 96 " --> pdb=" O ILECS 92 " (cutoff:3.500A) Processing helix chain 'CT' and resid 9 through 42 Processing helix chain 'CT' and resid 49 through 96 Proline residue: CT 57 - end of helix Proline residue: CT 70 - end of helix removed outlier: 4.046A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECT 96 " --> pdb=" O ILECT 92 " (cutoff:3.500A) Processing helix chain 'CU' and resid 9 through 42 Processing helix chain 'CU' and resid 49 through 96 Proline residue: CU 57 - end of helix Proline residue: CU 70 - end of helix removed outlier: 4.047A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECU 96 " --> pdb=" O ILECU 92 " (cutoff:3.500A) Processing helix chain 'CV' and resid 9 through 42 Processing helix chain 'CV' and resid 49 through 96 Proline residue: CV 57 - end of helix Proline residue: CV 70 - end of helix removed outlier: 4.046A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECV 96 " --> pdb=" O ILECV 92 " (cutoff:3.500A) Processing helix chain 'CW' and resid 9 through 42 Processing helix chain 'CW' and resid 49 through 96 Proline residue: CW 57 - end of helix Proline residue: CW 70 - end of helix removed outlier: 4.046A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECW 96 " --> pdb=" O ILECW 92 " (cutoff:3.500A) Processing helix chain 'CX' and resid 9 through 42 Processing helix chain 'CX' and resid 49 through 96 Proline residue: CX 57 - end of helix Proline residue: CX 70 - end of helix removed outlier: 4.046A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECX 96 " --> pdb=" O ILECX 92 " (cutoff:3.500A) Processing helix chain 'CY' and resid 9 through 42 Processing helix chain 'CY' and resid 49 through 96 Proline residue: CY 57 - end of helix Proline residue: CY 70 - end of helix removed outlier: 4.047A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHECY 96 " --> pdb=" O ILECY 92 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 9 through 42 Processing helix chain 'CZ' and resid 49 through 96 Proline residue: CZ 57 - end of helix Proline residue: CZ 70 - end of helix removed outlier: 4.047A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHECZ 96 " --> pdb=" O ILECZ 92 " (cutoff:3.500A) Processing helix chain 'C0' and resid 9 through 42 Processing helix chain 'C0' and resid 49 through 96 Proline residue: C0 57 - end of helix Proline residue: C0 70 - end of helix removed outlier: 4.047A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEC0 96 " --> pdb=" O ILEC0 92 " (cutoff:3.500A) Processing helix chain 'C1' and resid 9 through 42 Processing helix chain 'C1' and resid 49 through 96 Proline residue: C1 57 - end of helix Proline residue: C1 70 - end of helix removed outlier: 4.047A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC1 96 " --> pdb=" O ILEC1 92 " (cutoff:3.500A) Processing helix chain 'C2' and resid 9 through 42 Processing helix chain 'C2' and resid 49 through 96 Proline residue: C2 57 - end of helix Proline residue: C2 70 - end of helix removed outlier: 4.047A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC2 96 " --> pdb=" O ILEC2 92 " (cutoff:3.500A) Processing helix chain 'C3' and resid 9 through 42 Processing helix chain 'C3' and resid 49 through 96 Proline residue: C3 57 - end of helix Proline residue: C3 70 - end of helix removed outlier: 4.046A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC3 96 " --> pdb=" O ILEC3 92 " (cutoff:3.500A) Processing helix chain 'C4' and resid 9 through 42 Processing helix chain 'C4' and resid 49 through 96 Proline residue: C4 57 - end of helix Proline residue: C4 70 - end of helix removed outlier: 4.047A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEC4 96 " --> pdb=" O ILEC4 92 " (cutoff:3.500A) Processing helix chain 'C5' and resid 9 through 42 Processing helix chain 'C5' and resid 49 through 96 Proline residue: C5 57 - end of helix Proline residue: C5 70 - end of helix removed outlier: 4.047A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEC5 96 " --> pdb=" O ILEC5 92 " (cutoff:3.500A) Processing helix chain 'C6' and resid 9 through 42 Processing helix chain 'C6' and resid 49 through 96 Proline residue: C6 57 - end of helix Proline residue: C6 70 - end of helix removed outlier: 4.046A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC6 96 " --> pdb=" O ILEC6 92 " (cutoff:3.500A) Processing helix chain 'C7' and resid 9 through 42 Processing helix chain 'C7' and resid 49 through 96 Proline residue: C7 57 - end of helix Proline residue: C7 70 - end of helix removed outlier: 4.046A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC7 96 " --> pdb=" O ILEC7 92 " (cutoff:3.500A) Processing helix chain 'C8' and resid 9 through 42 Processing helix chain 'C8' and resid 49 through 96 Proline residue: C8 57 - end of helix Proline residue: C8 70 - end of helix removed outlier: 4.046A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEC8 96 " --> pdb=" O ILEC8 92 " (cutoff:3.500A) Processing helix chain 'C9' and resid 9 through 42 Processing helix chain 'C9' and resid 49 through 96 Proline residue: C9 57 - end of helix Proline residue: C9 70 - end of helix removed outlier: 4.046A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEC9 96 " --> pdb=" O ILEC9 92 " (cutoff:3.500A) Processing helix chain 'DA' and resid 9 through 42 Processing helix chain 'DA' and resid 49 through 96 Proline residue: DA 57 - end of helix Proline residue: DA 70 - end of helix removed outlier: 4.046A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDA 96 " --> pdb=" O ILEDA 92 " (cutoff:3.500A) Processing helix chain 'DB' and resid 9 through 42 Processing helix chain 'DB' and resid 49 through 96 Proline residue: DB 57 - end of helix Proline residue: DB 70 - end of helix removed outlier: 4.046A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDB 96 " --> pdb=" O ILEDB 92 " (cutoff:3.500A) Processing helix chain 'DC' and resid 9 through 42 Processing helix chain 'DC' and resid 49 through 96 Proline residue: DC 57 - end of helix Proline residue: DC 70 - end of helix removed outlier: 4.047A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDC 96 " --> pdb=" O ILEDC 92 " (cutoff:3.500A) Processing helix chain 'DD' and resid 9 through 42 Processing helix chain 'DD' and resid 49 through 96 Proline residue: DD 57 - end of helix Proline residue: DD 70 - end of helix removed outlier: 4.046A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDD 96 " --> pdb=" O ILEDD 92 " (cutoff:3.500A) Processing helix chain 'DE' and resid 9 through 42 Processing helix chain 'DE' and resid 49 through 96 Proline residue: DE 57 - end of helix Proline residue: DE 70 - end of helix removed outlier: 4.047A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDE 96 " --> pdb=" O ILEDE 92 " (cutoff:3.500A) Processing helix chain 'DF' and resid 9 through 42 Processing helix chain 'DF' and resid 49 through 96 Proline residue: DF 57 - end of helix Proline residue: DF 70 - end of helix removed outlier: 4.047A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDF 96 " --> pdb=" O ILEDF 92 " (cutoff:3.500A) Processing helix chain 'DG' and resid 9 through 42 Processing helix chain 'DG' and resid 49 through 96 Proline residue: DG 57 - end of helix Proline residue: DG 70 - end of helix removed outlier: 4.046A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDG 96 " --> pdb=" O ILEDG 92 " (cutoff:3.500A) Processing helix chain 'DH' and resid 9 through 42 Processing helix chain 'DH' and resid 49 through 96 Proline residue: DH 57 - end of helix Proline residue: DH 70 - end of helix removed outlier: 4.046A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDH 96 " --> pdb=" O ILEDH 92 " (cutoff:3.500A) Processing helix chain 'DI' and resid 9 through 42 Processing helix chain 'DI' and resid 49 through 96 Proline residue: DI 57 - end of helix Proline residue: DI 70 - end of helix removed outlier: 4.047A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDI 96 " --> pdb=" O ILEDI 92 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 9 through 42 Processing helix chain 'DJ' and resid 49 through 96 Proline residue: DJ 57 - end of helix Proline residue: DJ 70 - end of helix removed outlier: 4.046A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDJ 96 " --> pdb=" O ILEDJ 92 " (cutoff:3.500A) Processing helix chain 'DK' and resid 9 through 42 Processing helix chain 'DK' and resid 49 through 96 Proline residue: DK 57 - end of helix Proline residue: DK 70 - end of helix removed outlier: 4.046A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDK 96 " --> pdb=" O ILEDK 92 " (cutoff:3.500A) Processing helix chain 'DL' and resid 9 through 42 Processing helix chain 'DL' and resid 49 through 96 Proline residue: DL 57 - end of helix Proline residue: DL 70 - end of helix removed outlier: 4.046A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDL 96 " --> pdb=" O ILEDL 92 " (cutoff:3.500A) Processing helix chain 'DM' and resid 9 through 42 Processing helix chain 'DM' and resid 49 through 96 Proline residue: DM 57 - end of helix Proline residue: DM 70 - end of helix removed outlier: 4.046A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDM 96 " --> pdb=" O ILEDM 92 " (cutoff:3.500A) Processing helix chain 'DN' and resid 9 through 42 Processing helix chain 'DN' and resid 49 through 96 Proline residue: DN 57 - end of helix Proline residue: DN 70 - end of helix removed outlier: 4.047A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDN 96 " --> pdb=" O ILEDN 92 " (cutoff:3.500A) Processing helix chain 'DO' and resid 9 through 42 Processing helix chain 'DO' and resid 49 through 96 Proline residue: DO 57 - end of helix Proline residue: DO 70 - end of helix removed outlier: 4.046A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDO 96 " --> pdb=" O ILEDO 92 " (cutoff:3.500A) Processing helix chain 'DP' and resid 9 through 42 Processing helix chain 'DP' and resid 49 through 96 Proline residue: DP 57 - end of helix Proline residue: DP 70 - end of helix removed outlier: 4.047A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDP 96 " --> pdb=" O ILEDP 92 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 9 through 42 Processing helix chain 'DQ' and resid 49 through 96 Proline residue: DQ 57 - end of helix Proline residue: DQ 70 - end of helix removed outlier: 4.047A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDQ 96 " --> pdb=" O ILEDQ 92 " (cutoff:3.500A) Processing helix chain 'DR' and resid 9 through 42 Processing helix chain 'DR' and resid 49 through 96 Proline residue: DR 57 - end of helix Proline residue: DR 70 - end of helix removed outlier: 4.046A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDR 96 " --> pdb=" O ILEDR 92 " (cutoff:3.500A) Processing helix chain 'DS' and resid 9 through 42 Processing helix chain 'DS' and resid 49 through 96 Proline residue: DS 57 - end of helix Proline residue: DS 70 - end of helix removed outlier: 4.047A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDS 96 " --> pdb=" O ILEDS 92 " (cutoff:3.500A) Processing helix chain 'DT' and resid 9 through 42 Processing helix chain 'DT' and resid 49 through 96 Proline residue: DT 57 - end of helix Proline residue: DT 70 - end of helix removed outlier: 4.046A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDT 96 " --> pdb=" O ILEDT 92 " (cutoff:3.500A) Processing helix chain 'DU' and resid 9 through 42 Processing helix chain 'DU' and resid 49 through 96 Proline residue: DU 57 - end of helix Proline residue: DU 70 - end of helix removed outlier: 4.046A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDU 96 " --> pdb=" O ILEDU 92 " (cutoff:3.500A) Processing helix chain 'DV' and resid 9 through 42 Processing helix chain 'DV' and resid 49 through 96 Proline residue: DV 57 - end of helix Proline residue: DV 70 - end of helix removed outlier: 4.047A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDV 96 " --> pdb=" O ILEDV 92 " (cutoff:3.500A) Processing helix chain 'DW' and resid 9 through 42 Processing helix chain 'DW' and resid 49 through 96 Proline residue: DW 57 - end of helix Proline residue: DW 70 - end of helix removed outlier: 4.046A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDW 96 " --> pdb=" O ILEDW 92 " (cutoff:3.500A) Processing helix chain 'DX' and resid 9 through 42 Processing helix chain 'DX' and resid 49 through 96 Proline residue: DX 57 - end of helix Proline residue: DX 70 - end of helix removed outlier: 4.046A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHEDX 96 " --> pdb=" O ILEDX 92 " (cutoff:3.500A) Processing helix chain 'DY' and resid 9 through 42 Processing helix chain 'DY' and resid 49 through 96 Proline residue: DY 57 - end of helix Proline residue: DY 70 - end of helix removed outlier: 4.046A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDY 96 " --> pdb=" O ILEDY 92 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 9 through 42 Processing helix chain 'DZ' and resid 49 through 96 Proline residue: DZ 57 - end of helix Proline residue: DZ 70 - end of helix removed outlier: 4.046A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHEDZ 96 " --> pdb=" O ILEDZ 92 " (cutoff:3.500A) Processing helix chain 'D0' and resid 9 through 42 Processing helix chain 'D0' and resid 49 through 96 Proline residue: D0 57 - end of helix Proline residue: D0 70 - end of helix removed outlier: 4.046A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHED0 96 " --> pdb=" O ILED0 92 " (cutoff:3.500A) Processing helix chain 'D1' and resid 9 through 42 Processing helix chain 'D1' and resid 49 through 96 Proline residue: D1 57 - end of helix Proline residue: D1 70 - end of helix removed outlier: 4.047A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHED1 96 " --> pdb=" O ILED1 92 " (cutoff:3.500A) Processing helix chain 'D2' and resid 9 through 42 Processing helix chain 'D2' and resid 49 through 96 Proline residue: D2 57 - end of helix Proline residue: D2 70 - end of helix removed outlier: 4.047A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHED2 96 " --> pdb=" O ILED2 92 " (cutoff:3.500A) Processing helix chain 'D3' and resid 9 through 42 Processing helix chain 'D3' and resid 49 through 96 Proline residue: D3 57 - end of helix Proline residue: D3 70 - end of helix removed outlier: 4.047A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHED3 96 " --> pdb=" O ILED3 92 " (cutoff:3.500A) 12800 hydrogen bonds defined for protein. 38400 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 49.18 Time building geometry restraints manager: 41.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 40000 1.34 - 1.45: 20063 1.45 - 1.57: 79337 1.57 - 1.68: 0 1.68 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" CB PHEBK 34 " pdb=" CG PHEBK 34 " ideal model delta sigma weight residual 1.502 1.475 0.027 2.30e-02 1.89e+03 1.34e+00 bond pdb=" CB PHE F 34 " pdb=" CG PHE F 34 " ideal model delta sigma weight residual 1.502 1.475 0.027 2.30e-02 1.89e+03 1.33e+00 bond pdb=" CB PHE j 34 " pdb=" CG PHE j 34 " ideal model delta sigma weight residual 1.502 1.475 0.027 2.30e-02 1.89e+03 1.33e+00 bond pdb=" CB PHEA9 34 " pdb=" CG PHEA9 34 " ideal model delta sigma weight residual 1.502 1.475 0.027 2.30e-02 1.89e+03 1.33e+00 bond pdb=" CB PHEBL 34 " pdb=" CG PHEBL 34 " ideal model delta sigma weight residual 1.502 1.475 0.027 2.30e-02 1.89e+03 1.33e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 99.05 - 105.50: 3600 105.50 - 111.95: 76076 111.95 - 118.39: 34519 118.39 - 124.84: 76405 124.84 - 131.28: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" N PHEC7 69 " pdb=" CA PHEC7 69 " pdb=" C PHEC7 69 " ideal model delta sigma weight residual 113.25 115.81 -2.56 1.30e+00 5.92e-01 3.88e+00 angle pdb=" N PHEBW 69 " pdb=" CA PHEBW 69 " pdb=" C PHEBW 69 " ideal model delta sigma weight residual 113.25 115.80 -2.55 1.30e+00 5.92e-01 3.85e+00 angle pdb=" N PHECB 69 " pdb=" CA PHECB 69 " pdb=" C PHECB 69 " ideal model delta sigma weight residual 113.25 115.80 -2.55 1.30e+00 5.92e-01 3.85e+00 angle pdb=" N PHEAF 69 " pdb=" CA PHEAF 69 " pdb=" C PHEAF 69 " ideal model delta sigma weight residual 113.25 115.80 -2.55 1.30e+00 5.92e-01 3.85e+00 angle pdb=" N PHE m 69 " pdb=" CA PHE m 69 " pdb=" C PHE m 69 " ideal model delta sigma weight residual 113.25 115.80 -2.55 1.30e+00 5.92e-01 3.85e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 9.65: 65600 9.65 - 19.30: 8273 19.30 - 28.95: 3562 28.95 - 38.60: 2365 38.60 - 48.25: 400 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" N SERC7 67 " pdb=" CA SERC7 67 " pdb=" CB SERC7 67 " pdb=" OG SERC7 67 " ideal model delta sinusoidal sigma weight residual 60.00 108.25 -48.25 3 1.50e+01 4.44e-03 8.61e+00 dihedral pdb=" N SER u 67 " pdb=" CA SER u 67 " pdb=" CB SER u 67 " pdb=" OG SER u 67 " ideal model delta sinusoidal sigma weight residual 60.00 108.25 -48.25 3 1.50e+01 4.44e-03 8.61e+00 dihedral pdb=" N SERCN 67 " pdb=" CA SERCN 67 " pdb=" CB SERCN 67 " pdb=" OG SERCN 67 " ideal model delta sinusoidal sigma weight residual 60.00 108.25 -48.25 3 1.50e+01 4.44e-03 8.61e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 14046 0.027 - 0.054: 4869 0.054 - 0.082: 4534 0.082 - 0.109: 1188 0.109 - 0.136: 563 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CB THRB6 5 " pdb=" CA THRB6 5 " pdb=" OG1 THRB6 5 " pdb=" CG2 THRB6 5 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.14 2.00e-01 2.50e+01 4.62e-01 chirality pdb=" CB THRDC 5 " pdb=" CA THRDC 5 " pdb=" OG1 THRDC 5 " pdb=" CG2 THRDC 5 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.14 2.00e-01 2.50e+01 4.62e-01 chirality pdb=" CB THRCK 5 " pdb=" CA THRCK 5 " pdb=" OG1 THRCK 5 " pdb=" CG2 THRCK 5 " both_signs ideal model delta sigma weight residual False 2.55 2.42 0.14 2.00e-01 2.50e+01 4.61e-01 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHEBN 69 " 0.025 5.00e-02 4.00e+02 3.75e-02 2.25e+00 pdb=" N PROBN 70 " -0.065 5.00e-02 4.00e+02 pdb=" CA PROBN 70 " 0.019 5.00e-02 4.00e+02 pdb=" CD PROBN 70 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEAM 69 " 0.025 5.00e-02 4.00e+02 3.75e-02 2.25e+00 pdb=" N PROAM 70 " -0.065 5.00e-02 4.00e+02 pdb=" CA PROAM 70 " 0.019 5.00e-02 4.00e+02 pdb=" CD PROAM 70 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHEAL 69 " 0.025 5.00e-02 4.00e+02 3.74e-02 2.24e+00 pdb=" N PROAL 70 " -0.065 5.00e-02 4.00e+02 pdb=" CA PROAL 70 " 0.019 5.00e-02 4.00e+02 pdb=" CD PROAL 70 " 0.021 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 27881 2.76 - 3.29: 154361 3.29 - 3.83: 234018 3.83 - 4.36: 248161 4.36 - 4.90: 428677 Nonbonded interactions: 1093098 Sorted by model distance: nonbonded pdb=" O ILEBM 33 " pdb=" OG1 THRBM 36 " model vdw 2.220 2.440 nonbonded pdb=" O ILEBG 33 " pdb=" OG1 THRBG 36 " model vdw 2.220 2.440 nonbonded pdb=" O ILE d 33 " pdb=" OG1 THR d 36 " model vdw 2.220 2.440 nonbonded pdb=" O ILEBH 33 " pdb=" OG1 THRBH 36 " model vdw 2.220 2.440 nonbonded pdb=" O ILEA0 33 " pdb=" OG1 THRA0 36 " model vdw 2.220 2.440 ... (remaining 1093093 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: 3.940 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: 0.100 Extract box with map and model: 20.320 Check model and map are aligned: 1.340 Set scattering table: 0.850 Process input model: 249.210 Find NCS groups from input model: 8.190 Set up NCS constraints: 5.010 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:2.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 291.310 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8776 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.031 140200 Z= 0.388 Angle : 0.686 4.955 191800 Z= 0.361 Chirality : 0.045 0.136 25200 Planarity : 0.006 0.038 23000 Dihedral : 12.708 48.253 46600 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 13.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 1.33 % Allowed : 6.67 % Favored : 92.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.57 (0.06), residues: 18400 helix: 2.01 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.53 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBU 56 PHE 0.011 0.002 PHE y 66 TYR 0.006 0.002 TYR D 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 2580 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 2380 time to evaluate : 10.054 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8777 (tpp) REVERT: B 95 LYS cc_start: 0.8966 (mmtt) cc_final: 0.8226 (tmtt) REVERT: C 95 LYS cc_start: 0.8875 (mmtt) cc_final: 0.8130 (tmtt) REVERT: D 93 MET cc_start: 0.9091 (tpp) cc_final: 0.8833 (tpp) REVERT: D 95 LYS cc_start: 0.8990 (mmtt) cc_final: 0.8146 (tmtt) REVERT: E 62 MET cc_start: 0.9014 (mmm) cc_final: 0.8701 (mmp) REVERT: E 93 MET cc_start: 0.9158 (tpp) cc_final: 0.8926 (tpp) REVERT: E 95 LYS cc_start: 0.9001 (mmtt) cc_final: 0.8222 (tmtt) REVERT: F 93 MET cc_start: 0.9116 (tpp) cc_final: 0.8844 (tpp) REVERT: F 95 LYS cc_start: 0.8967 (mmtt) cc_final: 0.8415 (tmtt) REVERT: G 95 LYS cc_start: 0.8921 (mmtt) cc_final: 0.8298 (tmtt) REVERT: H 93 MET cc_start: 0.9080 (tpp) cc_final: 0.8671 (tpp) REVERT: H 95 LYS cc_start: 0.8956 (mmtt) cc_final: 0.7970 (tmtt) REVERT: J 93 MET cc_start: 0.9156 (tpp) cc_final: 0.8764 (tpp) REVERT: J 95 LYS cc_start: 0.8846 (mmtt) cc_final: 0.8585 (mmtt) REVERT: K 93 MET cc_start: 0.9104 (tpp) cc_final: 0.8800 (tpp) REVERT: M 93 MET cc_start: 0.9115 (tpp) cc_final: 0.8801 (tpp) REVERT: N 93 MET cc_start: 0.9059 (tpp) cc_final: 0.8831 (tpp) REVERT: N 95 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8629 (mmtt) REVERT: O 93 MET cc_start: 0.9015 (tpp) cc_final: 0.8814 (tpp) REVERT: P 93 MET cc_start: 0.9090 (tpp) cc_final: 0.8888 (tpp) REVERT: R 93 MET cc_start: 0.9084 (tpp) cc_final: 0.8713 (tpp) REVERT: U 34 PHE cc_start: 0.8865 (t80) cc_final: 0.8640 (t80) REVERT: V 93 MET cc_start: 0.9069 (tpp) cc_final: 0.8760 (tpp) REVERT: Y 62 MET cc_start: 0.9041 (mmm) cc_final: 0.8798 (mmp) REVERT: Z 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8845 (tpp) REVERT: 2 93 MET cc_start: 0.9048 (tpp) cc_final: 0.8711 (tpp) REVERT: 3 94 GLU cc_start: 0.8541 (pm20) cc_final: 0.8202 (pm20) REVERT: 4 93 MET cc_start: 0.9120 (tpp) cc_final: 0.8751 (tpp) REVERT: 6 93 MET cc_start: 0.9060 (tpp) cc_final: 0.8791 (tpp) REVERT: 7 93 MET cc_start: 0.9076 (tpp) cc_final: 0.8825 (tpp) REVERT: a 93 MET cc_start: 0.9026 (tpp) cc_final: 0.8712 (mmm) REVERT: a 95 LYS cc_start: 0.8875 (mmtt) cc_final: 0.8637 (mmtt) REVERT: b 93 MET cc_start: 0.9092 (tpp) cc_final: 0.8630 (tpp) REVERT: b 95 LYS cc_start: 0.8829 (mmtt) cc_final: 0.8620 (mmtt) REVERT: c 93 MET cc_start: 0.9135 (tpp) cc_final: 0.8910 (tpp) REVERT: e 93 MET cc_start: 0.9189 (tpp) cc_final: 0.8756 (tpp) REVERT: g 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8831 (tpp) REVERT: h 67 SER cc_start: 0.9621 (OUTLIER) cc_final: 0.9415 (p) REVERT: i 93 MET cc_start: 0.9100 (tpp) cc_final: 0.8828 (tpp) REVERT: j 93 MET cc_start: 0.9117 (tpp) cc_final: 0.8877 (tpp) REVERT: l 94 GLU cc_start: 0.8551 (pm20) cc_final: 0.8324 (pm20) REVERT: o 93 MET cc_start: 0.9094 (tpp) cc_final: 0.8868 (tpp) REVERT: s 34 PHE cc_start: 0.8818 (t80) cc_final: 0.8545 (t80) REVERT: s 62 MET cc_start: 0.8911 (mmm) cc_final: 0.8671 (mmp) REVERT: t 93 MET cc_start: 0.9043 (tpp) cc_final: 0.8591 (tpp) REVERT: t 94 GLU cc_start: 0.8504 (pm20) cc_final: 0.8209 (pm20) REVERT: u 93 MET cc_start: 0.9081 (tpp) cc_final: 0.8847 (tpp) REVERT: y 93 MET cc_start: 0.9103 (tpp) cc_final: 0.8772 (mmm) REVERT: z 93 MET cc_start: 0.9099 (tpp) cc_final: 0.8886 (tpp) REVERT: AE 93 MET cc_start: 0.9127 (tpp) cc_final: 0.8768 (tpp) REVERT: AF 62 MET cc_start: 0.8934 (mmm) cc_final: 0.8708 (mmp) REVERT: AF 93 MET cc_start: 0.9029 (tpp) cc_final: 0.8770 (tpp) REVERT: AI 93 MET cc_start: 0.8984 (tpp) cc_final: 0.8701 (tpp) REVERT: AN 93 MET cc_start: 0.9014 (tpp) cc_final: 0.8673 (tpp) REVERT: AO 93 MET cc_start: 0.9031 (tpp) cc_final: 0.8789 (tpp) REVERT: AP 34 PHE cc_start: 0.8819 (t80) cc_final: 0.8595 (t80) REVERT: AR 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8802 (tpp) REVERT: AS 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8660 (tpp) REVERT: AT 67 SER cc_start: 0.9640 (OUTLIER) cc_final: 0.9430 (p) REVERT: AT 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8837 (tpp) REVERT: AV 93 MET cc_start: 0.9003 (tpp) cc_final: 0.8708 (tpp) REVERT: AW 93 MET cc_start: 0.9060 (tpp) cc_final: 0.8697 (tpp) REVERT: AY 34 PHE cc_start: 0.8739 (t80) cc_final: 0.8448 (t80) REVERT: AY 93 MET cc_start: 0.9128 (tpp) cc_final: 0.8836 (tpp) REVERT: A0 34 PHE cc_start: 0.8783 (t80) cc_final: 0.8561 (t80) REVERT: A0 93 MET cc_start: 0.8995 (tpp) cc_final: 0.8697 (tpp) REVERT: A1 67 SER cc_start: 0.9605 (OUTLIER) cc_final: 0.9394 (p) REVERT: A3 67 SER cc_start: 0.9532 (OUTLIER) cc_final: 0.9324 (p) REVERT: A4 5 THR cc_start: 0.6979 (t) cc_final: 0.6771 (t) REVERT: A4 93 MET cc_start: 0.8986 (tpp) cc_final: 0.8647 (tpp) REVERT: A5 94 GLU cc_start: 0.8453 (pm20) cc_final: 0.8117 (pm20) REVERT: A8 34 PHE cc_start: 0.8789 (t80) cc_final: 0.8431 (t80) REVERT: BA 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8553 (tpp) REVERT: BA 94 GLU cc_start: 0.8285 (pm20) cc_final: 0.8055 (pm20) REVERT: BB 93 MET cc_start: 0.8972 (tpp) cc_final: 0.8660 (tpp) REVERT: BC 93 MET cc_start: 0.8927 (tpp) cc_final: 0.8710 (tpp) REVERT: A 93 MET cc_start: 0.9058 (tpp) cc_final: 0.8661 (tpp) REVERT: BD 93 MET cc_start: 0.8991 (tpp) cc_final: 0.8755 (tpp) REVERT: BF 93 MET cc_start: 0.9108 (tpp) cc_final: 0.8892 (tpp) REVERT: BG 34 PHE cc_start: 0.8802 (t80) cc_final: 0.8593 (t80) REVERT: BG 67 SER cc_start: 0.9548 (OUTLIER) cc_final: 0.9334 (p) REVERT: BJ 94 GLU cc_start: 0.8389 (pm20) cc_final: 0.8128 (pm20) REVERT: BK 62 MET cc_start: 0.8974 (mmm) cc_final: 0.8771 (mmp) REVERT: BM 34 PHE cc_start: 0.8733 (t80) cc_final: 0.8458 (t80) REVERT: BM 93 MET cc_start: 0.8993 (tpp) cc_final: 0.8482 (tpp) REVERT: BN 93 MET cc_start: 0.8970 (tpp) cc_final: 0.8710 (tpp) REVERT: BP 93 MET cc_start: 0.9006 (tpp) cc_final: 0.8738 (tpp) REVERT: BQ 5 THR cc_start: 0.7099 (t) cc_final: 0.6857 (t) REVERT: BR 95 LYS cc_start: 0.8877 (mmtt) cc_final: 0.8636 (mmtt) REVERT: BS 62 MET cc_start: 0.8965 (mmm) cc_final: 0.8715 (mmp) REVERT: BT 93 MET cc_start: 0.8848 (tpp) cc_final: 0.8647 (tpp) REVERT: BW 93 MET cc_start: 0.8957 (tpp) cc_final: 0.8539 (tpp) REVERT: BX 73 TYR cc_start: 0.9167 (m-10) cc_final: 0.8907 (m-10) REVERT: BX 93 MET cc_start: 0.9055 (tpp) cc_final: 0.8817 (tpp) REVERT: BY 73 TYR cc_start: 0.9162 (m-10) cc_final: 0.8959 (m-10) REVERT: BY 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8705 (tpp) REVERT: BZ 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8753 (tpp) REVERT: B0 93 MET cc_start: 0.8972 (tpp) cc_final: 0.8760 (tpp) REVERT: B2 67 SER cc_start: 0.9532 (OUTLIER) cc_final: 0.9303 (p) REVERT: B4 93 MET cc_start: 0.9059 (tpp) cc_final: 0.8798 (tpp) REVERT: B6 93 MET cc_start: 0.9029 (tpp) cc_final: 0.8811 (tpp) REVERT: B7 34 PHE cc_start: 0.8744 (t80) cc_final: 0.8467 (t80) REVERT: B8 5 THR cc_start: 0.7018 (t) cc_final: 0.6676 (t) REVERT: B8 93 MET cc_start: 0.8986 (tpp) cc_final: 0.8746 (tpp) REVERT: B9 93 MET cc_start: 0.9045 (tpp) cc_final: 0.8774 (tpp) REVERT: CC 94 GLU cc_start: 0.8414 (pm20) cc_final: 0.8046 (pm20) REVERT: CD 5 THR cc_start: 0.7117 (t) cc_final: 0.6473 (t) REVERT: CD 67 SER cc_start: 0.9431 (OUTLIER) cc_final: 0.9224 (p) REVERT: CE 93 MET cc_start: 0.9011 (tpp) cc_final: 0.8664 (tpp) REVERT: CG 93 MET cc_start: 0.8954 (tpp) cc_final: 0.8738 (tpp) REVERT: CJ 93 MET cc_start: 0.8989 (tpp) cc_final: 0.8750 (tpp) REVERT: CL 93 MET cc_start: 0.8918 (tpp) cc_final: 0.8578 (tpp) REVERT: CM 34 PHE cc_start: 0.8750 (t80) cc_final: 0.8533 (t80) REVERT: CN 93 MET cc_start: 0.9040 (tpp) cc_final: 0.8820 (tpp) REVERT: CP 67 SER cc_start: 0.9521 (OUTLIER) cc_final: 0.9308 (p) REVERT: CR 93 MET cc_start: 0.9055 (tpp) cc_final: 0.8840 (tpp) REVERT: CS 67 SER cc_start: 0.9407 (OUTLIER) cc_final: 0.9181 (p) REVERT: CT 93 MET cc_start: 0.8943 (tpp) cc_final: 0.8741 (tpp) REVERT: CU 93 MET cc_start: 0.8953 (tpp) cc_final: 0.8742 (tpp) REVERT: CV 93 MET cc_start: 0.8969 (tpp) cc_final: 0.8751 (tpp) REVERT: CV 95 LYS cc_start: 0.8888 (mmtt) cc_final: 0.8500 (mmtt) REVERT: C0 34 PHE cc_start: 0.8848 (t80) cc_final: 0.8623 (t80) REVERT: C1 93 MET cc_start: 0.9004 (tpp) cc_final: 0.8657 (tpp) REVERT: C2 93 MET cc_start: 0.9035 (tpp) cc_final: 0.8738 (tpp) REVERT: C2 94 GLU cc_start: 0.8360 (pm20) cc_final: 0.8064 (pm20) REVERT: C3 93 MET cc_start: 0.9009 (tpp) cc_final: 0.8628 (tpp) REVERT: C4 93 MET cc_start: 0.9041 (tpp) cc_final: 0.8822 (tpp) REVERT: C7 67 SER cc_start: 0.9471 (OUTLIER) cc_final: 0.9265 (p) REVERT: C7 93 MET cc_start: 0.9021 (tpp) cc_final: 0.8731 (tpp) REVERT: C8 93 MET cc_start: 0.8950 (tpp) cc_final: 0.8743 (tpp) REVERT: DA 5 THR cc_start: 0.7433 (t) cc_final: 0.7055 (t) REVERT: DH 8 PHE cc_start: 0.7415 (t80) cc_final: 0.7204 (t80) REVERT: DI 95 LYS cc_start: 0.8900 (mmtt) cc_final: 0.8592 (mmtt) REVERT: DJ 34 PHE cc_start: 0.8910 (t80) cc_final: 0.8635 (t80) REVERT: DO 93 MET cc_start: 0.8946 (tpp) cc_final: 0.8547 (tpp) REVERT: DP 5 THR cc_start: 0.7002 (t) cc_final: 0.6482 (t) REVERT: DP 8 PHE cc_start: 0.7446 (t80) cc_final: 0.7240 (t80) REVERT: DP 95 LYS cc_start: 0.8932 (mmtt) cc_final: 0.8655 (mmtt) REVERT: DQ 93 MET cc_start: 0.8946 (tpp) cc_final: 0.8573 (tpp) REVERT: DR 93 MET cc_start: 0.9042 (tpp) cc_final: 0.8747 (tpp) REVERT: DS 34 PHE cc_start: 0.8844 (t80) cc_final: 0.8528 (t80) REVERT: DS 94 GLU cc_start: 0.8337 (pm20) cc_final: 0.8105 (pm20) REVERT: DT 93 MET cc_start: 0.8975 (tpp) cc_final: 0.8758 (tpp) REVERT: DU 67 SER cc_start: 0.9553 (OUTLIER) cc_final: 0.9349 (p) REVERT: DU 93 MET cc_start: 0.9037 (tpp) cc_final: 0.8790 (tpp) REVERT: DW 93 MET cc_start: 0.9076 (tpp) cc_final: 0.8870 (tpp) REVERT: DX 93 MET cc_start: 0.8966 (tpp) cc_final: 0.8675 (tpp) REVERT: D1 93 MET cc_start: 0.8987 (tpp) cc_final: 0.8754 (tpp) outliers start: 200 outliers final: 32 residues processed: 2580 average time/residue: 1.1199 time to fit residues: 5129.4090 Evaluate side-chains 1735 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 1692 time to evaluate : 11.366 ------------------------------------------------------------------------------- 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: 5.9990 chunk 1364 optimal weight: 0.4980 chunk 757 optimal weight: 3.9990 chunk 466 optimal weight: 2.9990 chunk 920 optimal weight: 5.9990 chunk 728 optimal weight: 5.9990 chunk 1410 optimal weight: 6.9990 chunk 545 optimal weight: 5.9990 chunk 857 optimal weight: 1.9990 chunk 1050 optimal weight: 4.9990 chunk 1634 optimal weight: 8.9990 overall best weight: 2.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS C 56 HIS D 56 HIS E 56 HIS F 56 HIS G 56 HIS H 56 HIS I 56 HIS J 56 HIS K 56 HIS L 56 HIS M 56 HIS N 56 HIS O 56 HIS P 56 HIS Q 56 HIS R 56 HIS S 56 HIS T 56 HIS U 56 HIS V 56 HIS W 56 HIS X 56 HIS Y 56 HIS Z 56 HIS 0 56 HIS 1 56 HIS 2 56 HIS 3 56 HIS 4 56 HIS 5 56 HIS 6 56 HIS 7 56 HIS 8 56 HIS 9 56 HIS a 56 HIS b 56 HIS c 56 HIS d 56 HIS e 56 HIS f 56 HIS g 56 HIS h 56 HIS i 56 HIS j 56 HIS k 56 HIS l 56 HIS m 56 HIS n 56 HIS o 56 HIS p 56 HIS q 56 HIS r 56 HIS s 56 HIS t 56 HIS u 56 HIS v 56 HIS w 56 HIS x 56 HIS y 56 HIS z 56 HIS AA 56 HIS AB 56 HIS AC 56 HIS AD 56 HIS AE 56 HIS AF 56 HIS AG 56 HIS AH 56 HIS AI 56 HIS AJ 56 HIS AK 56 HIS AL 56 HIS AM 56 HIS AN 56 HIS AO 56 HIS AP 56 HIS AQ 56 HIS AR 56 HIS AS 56 HIS AT 56 HIS AU 56 HIS AV 56 HIS AW 56 HIS AX 56 HIS AY 56 HIS AZ 56 HIS A0 56 HIS A1 56 HIS A2 56 HIS A3 56 HIS A4 56 HIS A5 56 HIS A6 56 HIS A7 56 HIS A8 56 HIS A9 56 HIS BA 56 HIS BB 56 HIS BC 56 HIS A 56 HIS BD 56 HIS BE 56 HIS BF 56 HIS BG 56 HIS BH 56 HIS BI 56 HIS BJ 56 HIS BK 56 HIS BL 56 HIS BM 56 HIS BN 56 HIS BO 56 HIS BP 56 HIS BQ 56 HIS BR 56 HIS BS 56 HIS BT 56 HIS BU 56 HIS BV 56 HIS BW 56 HIS BX 56 HIS BY 56 HIS BZ 56 HIS B0 56 HIS B1 56 HIS B2 56 HIS B4 56 HIS B5 56 HIS B6 56 HIS B7 56 HIS B8 56 HIS B9 56 HIS CA 56 HIS CB 56 HIS CC 56 HIS CD 56 HIS CE 56 HIS CF 56 HIS CG 56 HIS CH 56 HIS CI 56 HIS CJ 56 HIS CK 56 HIS CL 56 HIS CM 56 HIS CN 56 HIS CO 56 HIS CP 56 HIS CQ 56 HIS CR 56 HIS CS 56 HIS CT 56 HIS CU 56 HIS CV 56 HIS CW 56 HIS CX 56 HIS CY 56 HIS CZ 56 HIS C0 56 HIS C1 56 HIS C2 56 HIS C3 56 HIS C4 56 HIS C5 56 HIS C6 56 HIS C7 56 HIS C8 56 HIS C9 56 HIS DA 56 HIS DB 56 HIS DC 56 HIS DD 56 HIS DE 56 HIS DG 56 HIS DH 56 HIS DI 56 HIS DJ 56 HIS DK 56 HIS DL 56 HIS DM 56 HIS DN 56 HIS DO 56 HIS DP 56 HIS DQ 56 HIS DR 56 HIS DS 56 HIS DT 56 HIS DU 56 HIS DV 56 HIS DW 56 HIS DX 56 HIS DY 56 HIS DZ 56 HIS D0 56 HIS D1 56 HIS D2 56 HIS D3 56 HIS Total number of N/Q/H flips: 198 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8732 moved from start: 0.1728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 140200 Z= 0.245 Angle : 0.641 7.490 191800 Z= 0.335 Chirality : 0.044 0.134 25200 Planarity : 0.006 0.045 23000 Dihedral : 3.875 12.017 19000 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.30 % Favored : 93.70 % Rotamer: Outliers : 0.00 % Allowed : 9.75 % Favored : 90.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.83 (0.06), residues: 18400 helix: 2.89 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.37 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISCC 56 PHE 0.023 0.002 PHED1 68 TYR 0.007 0.001 TYR s 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 2289 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2289 time to evaluate : 11.078 Fit side-chains REVERT: B 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8702 (t0) REVERT: B 95 LYS cc_start: 0.8767 (mmtt) cc_final: 0.8056 (tmtt) REVERT: C 8 PHE cc_start: 0.7158 (t80) cc_final: 0.6882 (t80) REVERT: C 95 LYS cc_start: 0.8658 (mmtt) cc_final: 0.8160 (tmtt) REVERT: D 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8635 (t0) REVERT: D 95 LYS cc_start: 0.8916 (mmtt) cc_final: 0.8190 (tmtt) REVERT: E 44 ASN cc_start: 0.9028 (m-40) cc_final: 0.8643 (t0) REVERT: E 95 LYS cc_start: 0.8697 (mmtt) cc_final: 0.7983 (tmtt) REVERT: F 95 LYS cc_start: 0.8845 (mmtt) cc_final: 0.8415 (tmtt) REVERT: G 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8691 (t0) REVERT: G 93 MET cc_start: 0.9055 (tpp) cc_final: 0.8811 (mmm) REVERT: G 95 LYS cc_start: 0.8765 (mmtt) cc_final: 0.8242 (tmtt) REVERT: H 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8599 (p0) REVERT: H 95 LYS cc_start: 0.8706 (mmtt) cc_final: 0.7919 (tmtt) REVERT: I 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8593 (t0) REVERT: K 34 PHE cc_start: 0.8609 (t80) cc_final: 0.8406 (t80) REVERT: O 34 PHE cc_start: 0.8726 (t80) cc_final: 0.8484 (t80) REVERT: O 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8723 (p0) REVERT: O 62 MET cc_start: 0.8925 (mmp) cc_final: 0.8681 (mmm) REVERT: R 93 MET cc_start: 0.8990 (tpp) cc_final: 0.8562 (tpp) REVERT: S 44 ASN cc_start: 0.9204 (m-40) cc_final: 0.8666 (t0) REVERT: T 93 MET cc_start: 0.9183 (tpp) cc_final: 0.8885 (tpp) REVERT: U 34 PHE cc_start: 0.8753 (t80) cc_final: 0.8451 (t80) REVERT: Y 62 MET cc_start: 0.9007 (mmm) cc_final: 0.8743 (mmp) REVERT: Z 8 PHE cc_start: 0.7427 (t80) cc_final: 0.7121 (t80) REVERT: Z 44 ASN cc_start: 0.9185 (m-40) cc_final: 0.8805 (p0) REVERT: Z 93 MET cc_start: 0.8990 (tpp) cc_final: 0.8758 (tpp) REVERT: 0 44 ASN cc_start: 0.9183 (m-40) cc_final: 0.8687 (t0) REVERT: 1 62 MET cc_start: 0.8952 (mmp) cc_final: 0.8705 (mmp) REVERT: 2 93 MET cc_start: 0.8988 (tpp) cc_final: 0.8757 (tpp) REVERT: 4 44 ASN cc_start: 0.9236 (m-40) cc_final: 0.8900 (p0) REVERT: 6 8 PHE cc_start: 0.7399 (t80) cc_final: 0.7160 (t80) REVERT: 9 44 ASN cc_start: 0.9098 (m-40) cc_final: 0.8769 (p0) REVERT: a 62 MET cc_start: 0.8986 (mmp) cc_final: 0.8703 (mmp) REVERT: a 93 MET cc_start: 0.9002 (tpp) cc_final: 0.8718 (tpp) REVERT: b 93 MET cc_start: 0.9044 (tpp) cc_final: 0.8725 (tpp) REVERT: d 44 ASN cc_start: 0.9186 (m-40) cc_final: 0.8655 (t0) REVERT: e 34 PHE cc_start: 0.8704 (t80) cc_final: 0.8456 (t80) REVERT: e 93 MET cc_start: 0.9086 (tpp) cc_final: 0.8853 (tpp) REVERT: f 93 MET cc_start: 0.9119 (tpp) cc_final: 0.8874 (tpp) REVERT: i 62 MET cc_start: 0.8870 (mmp) cc_final: 0.8219 (mtm) REVERT: i 93 MET cc_start: 0.8989 (tpp) cc_final: 0.8637 (tpp) REVERT: j 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8722 (p0) REVERT: l 93 MET cc_start: 0.9105 (tpp) cc_final: 0.8840 (tpp) REVERT: m 34 PHE cc_start: 0.8637 (t80) cc_final: 0.8340 (t80) REVERT: s 62 MET cc_start: 0.8887 (mmm) cc_final: 0.8655 (mmp) REVERT: t 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8843 (p0) REVERT: t 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8750 (tpp) REVERT: w 8 PHE cc_start: 0.7291 (t80) cc_final: 0.7036 (t80) REVERT: w 93 MET cc_start: 0.9175 (tpp) cc_final: 0.8971 (mmm) REVERT: y 93 MET cc_start: 0.9022 (tpp) cc_final: 0.8791 (mmm) REVERT: AC 93 MET cc_start: 0.9127 (tpp) cc_final: 0.8910 (tpp) REVERT: AF 62 MET cc_start: 0.8946 (mmm) cc_final: 0.8706 (mmp) REVERT: AF 93 MET cc_start: 0.8936 (tpp) cc_final: 0.8688 (tpp) REVERT: AG 93 MET cc_start: 0.8939 (mmm) cc_final: 0.8735 (tpp) REVERT: AH 93 MET cc_start: 0.9000 (tpp) cc_final: 0.8473 (tpp) REVERT: AI 34 PHE cc_start: 0.8714 (t80) cc_final: 0.8501 (t80) REVERT: AI 95 LYS cc_start: 0.8816 (mmtt) cc_final: 0.8545 (mmmt) REVERT: AP 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8530 (t0) REVERT: AT 93 MET cc_start: 0.8977 (tpp) cc_final: 0.8739 (tpp) REVERT: AV 93 MET cc_start: 0.8940 (tpp) cc_final: 0.8470 (tpp) REVERT: AW 93 MET cc_start: 0.8980 (tpp) cc_final: 0.8638 (tpp) REVERT: AX 95 LYS cc_start: 0.8786 (mmtt) cc_final: 0.8509 (mmmt) REVERT: A0 93 MET cc_start: 0.8951 (tpp) cc_final: 0.8667 (tpp) REVERT: A4 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8681 (tpp) REVERT: A5 93 MET cc_start: 0.9234 (tpp) cc_final: 0.8793 (tpp) REVERT: A7 44 ASN cc_start: 0.9173 (m-40) cc_final: 0.8656 (t0) REVERT: A7 95 LYS cc_start: 0.8835 (mmtt) cc_final: 0.8558 (mmmt) REVERT: A8 34 PHE cc_start: 0.8698 (t80) cc_final: 0.8363 (t80) REVERT: A8 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8742 (p0) REVERT: BB 93 MET cc_start: 0.8891 (tpp) cc_final: 0.8644 (mmm) REVERT: BC 95 LYS cc_start: 0.8876 (mmtt) cc_final: 0.8579 (mmmt) REVERT: A 93 MET cc_start: 0.8933 (tpp) cc_final: 0.8494 (tpp) REVERT: BD 93 MET cc_start: 0.8893 (tpp) cc_final: 0.8540 (tpp) REVERT: BH 93 MET cc_start: 0.9005 (tpp) cc_final: 0.8735 (tpp) REVERT: BK 62 MET cc_start: 0.8950 (mmm) cc_final: 0.8619 (mmp) REVERT: BN 93 MET cc_start: 0.8923 (tpp) cc_final: 0.8696 (tpp) REVERT: BP 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8802 (p0) REVERT: BT 95 LYS cc_start: 0.8792 (mmtt) cc_final: 0.8401 (mmmt) REVERT: BW 93 MET cc_start: 0.8833 (tpp) cc_final: 0.8624 (tpp) REVERT: BX 93 MET cc_start: 0.8987 (tpp) cc_final: 0.8719 (tpp) REVERT: BX 95 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8399 (mmmt) REVERT: BZ 93 MET cc_start: 0.8858 (tpp) cc_final: 0.8584 (tpp) REVERT: B3 95 LYS cc_start: 0.8824 (mmtt) cc_final: 0.8541 (mmmt) REVERT: B6 93 MET cc_start: 0.8898 (tpp) cc_final: 0.8689 (tpp) REVERT: B7 34 PHE cc_start: 0.8582 (t80) cc_final: 0.8313 (t80) REVERT: B8 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8553 (t0) REVERT: CA 44 ASN cc_start: 0.9185 (m-40) cc_final: 0.8681 (t0) REVERT: CC 8 PHE cc_start: 0.7026 (t80) cc_final: 0.6709 (t80) REVERT: CD 5 THR cc_start: 0.7043 (t) cc_final: 0.6302 (t) REVERT: CL 44 ASN cc_start: 0.9076 (m-40) cc_final: 0.8546 (t0) REVERT: CR 62 MET cc_start: 0.8931 (mmm) cc_final: 0.8540 (mmm) REVERT: CR 93 MET cc_start: 0.9010 (tpp) cc_final: 0.8771 (tpp) REVERT: CV 5 THR cc_start: 0.8024 (p) cc_final: 0.7760 (p) REVERT: CX 5 THR cc_start: 0.7740 (p) cc_final: 0.6578 (p) REVERT: CZ 93 MET cc_start: 0.9071 (tpp) cc_final: 0.8735 (mmm) REVERT: C1 93 MET cc_start: 0.8893 (tpp) cc_final: 0.8528 (tpp) REVERT: C2 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8745 (tpp) REVERT: C3 62 MET cc_start: 0.8815 (mmm) cc_final: 0.8568 (mmm) REVERT: C3 93 MET cc_start: 0.8889 (tpp) cc_final: 0.8648 (tpp) REVERT: C4 93 MET cc_start: 0.9020 (tpp) cc_final: 0.8672 (tpp) REVERT: C6 62 MET cc_start: 0.8771 (mmp) cc_final: 0.8398 (mtm) REVERT: C7 93 MET cc_start: 0.8898 (tpp) cc_final: 0.8553 (tpp) REVERT: C8 93 MET cc_start: 0.8872 (tpp) cc_final: 0.8648 (tpp) REVERT: DG 95 LYS cc_start: 0.8881 (mmtt) cc_final: 0.8571 (mmmt) REVERT: DI 93 MET cc_start: 0.9038 (tpp) cc_final: 0.8755 (tpp) REVERT: DJ 34 PHE cc_start: 0.8903 (t80) cc_final: 0.8650 (t80) REVERT: DJ 93 MET cc_start: 0.8894 (mmt) cc_final: 0.8626 (mpp) REVERT: DL 5 THR cc_start: 0.7934 (p) cc_final: 0.7219 (t) REVERT: DN 94 GLU cc_start: 0.8342 (pm20) cc_final: 0.8139 (pm20) REVERT: DO 93 MET cc_start: 0.8878 (tpp) cc_final: 0.8537 (tpp) REVERT: DR 8 PHE cc_start: 0.7405 (t80) cc_final: 0.7165 (t80) REVERT: DS 34 PHE cc_start: 0.8832 (t80) cc_final: 0.8605 (t80) REVERT: DS 44 ASN cc_start: 0.9170 (m-40) cc_final: 0.8592 (t0) REVERT: DU 93 MET cc_start: 0.8843 (tpp) cc_final: 0.8560 (tpp) REVERT: DV 5 THR cc_start: 0.8006 (p) cc_final: 0.7727 (t) REVERT: DW 93 MET cc_start: 0.9074 (tpp) cc_final: 0.8837 (tpp) REVERT: DX 93 MET cc_start: 0.8915 (tpp) cc_final: 0.8604 (tpp) REVERT: D1 93 MET cc_start: 0.8789 (tpp) cc_final: 0.8560 (tpp) outliers start: 0 outliers final: 0 residues processed: 2289 average time/residue: 1.1367 time to fit residues: 4570.4623 Evaluate side-chains 1892 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1892 time to evaluate : 10.950 ------------------------------------------------------------------------------- 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: 6.9990 chunk 1113 optimal weight: 0.9980 chunk 450 optimal weight: 10.0000 chunk 1637 optimal weight: 6.9990 chunk 1769 optimal weight: 10.0000 chunk 1458 optimal weight: 0.3980 chunk 1623 optimal weight: 2.9990 chunk 558 optimal weight: 0.6980 chunk 1313 optimal weight: 2.9990 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN C 60 ASN E 60 ASN F 60 ASN I 60 ASN J 60 ASN K 60 ASN L 60 ASN M 60 ASN N 60 ASN O 60 ASN P 60 ASN R 60 ASN U 60 ASN V 60 ASN W 60 ASN X 60 ASN Y 60 ASN Z 60 ASN 0 60 ASN 1 60 ASN 3 60 ASN 4 60 ASN 5 60 ASN 6 60 ASN 8 60 ASN a 60 ASN b 60 ASN d 60 ASN e 60 ASN f 60 ASN g 60 ASN h 60 ASN i 60 ASN j 60 ASN k 60 ASN l 60 ASN m 60 ASN n 60 ASN o 60 ASN t 60 ASN u 60 ASN v 60 ASN y 60 ASN z 60 ASN AA 60 ASN AB 60 ASN AG 60 ASN AH 60 ASN AK 60 ASN AL 60 ASN AN 60 ASN AO 60 ASN AP 60 ASN AQ 60 ASN AS 60 ASN AT 60 ASN AV 60 ASN AY 60 ASN A0 60 ASN A2 60 ASN A3 60 ASN A4 60 ASN A5 60 ASN A6 60 ASN A7 60 ASN A8 60 ASN BC 60 ASN BD 60 ASN BF 60 ASN BH 60 ASN BI 60 ASN BJ 60 ASN BL 60 ASN BM 60 ASN BN 60 ASN BO 60 ASN BR 60 ASN BW 60 ASN B1 60 ASN B2 60 ASN B3 56 HIS B6 60 ASN B7 60 ASN CA 60 ASN CB 60 ASN CC 60 ASN CE 60 ASN CG 60 ASN CH 60 ASN CI 60 ASN CJ 60 ASN CK 60 ASN CQ 60 ASN CR 60 ASN CT 60 ASN CU 60 ASN CV 60 ASN CX 60 ASN CY 60 ASN CZ 60 ASN C6 60 ASN C8 60 ASN DD 60 ASN DF 56 HIS DH 60 ASN DL 60 ASN DM 60 ASN DO 60 ASN DQ 60 ASN DW 60 ASN DX 60 ASN DY 60 ASN DZ 60 ASN D0 60 ASN D1 60 ASN D2 60 ASN D3 60 ASN Total number of N/Q/H flips: 118 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8696 moved from start: 0.2205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 140200 Z= 0.217 Angle : 0.659 9.183 191800 Z= 0.335 Chirality : 0.044 0.133 25200 Planarity : 0.006 0.046 23000 Dihedral : 3.827 12.555 19000 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.60 % Favored : 94.40 % Rotamer: Outliers : 0.03 % Allowed : 7.21 % Favored : 92.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.14 (0.06), residues: 18400 helix: 3.11 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.32 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISB3 56 PHE 0.029 0.002 PHEBJ 68 TYR 0.009 0.000 TYRAW 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 2401 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2396 time to evaluate : 11.038 Fit side-chains REVERT: B 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8689 (t0) REVERT: B 95 LYS cc_start: 0.8815 (mmtt) cc_final: 0.8107 (tmtt) REVERT: C 8 PHE cc_start: 0.7101 (t80) cc_final: 0.6884 (t80) REVERT: C 93 MET cc_start: 0.9004 (tpp) cc_final: 0.8716 (tpp) REVERT: C 95 LYS cc_start: 0.8715 (mmtt) cc_final: 0.8040 (tmtt) REVERT: D 44 ASN cc_start: 0.9155 (m-40) cc_final: 0.8654 (t0) REVERT: D 95 LYS cc_start: 0.8688 (mmtt) cc_final: 0.7904 (tmtt) REVERT: E 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8688 (p0) REVERT: E 95 LYS cc_start: 0.8658 (mmtt) cc_final: 0.7915 (tmtt) REVERT: F 95 LYS cc_start: 0.8651 (mmtt) cc_final: 0.8150 (tmtt) REVERT: G 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8693 (t0) REVERT: G 95 LYS cc_start: 0.8701 (mmtt) cc_final: 0.8151 (tmtt) REVERT: H 44 ASN cc_start: 0.9067 (m-40) cc_final: 0.8789 (p0) REVERT: H 95 LYS cc_start: 0.8685 (mmtt) cc_final: 0.7941 (tmtt) REVERT: I 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8617 (t0) REVERT: J 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8828 (p0) REVERT: J 95 LYS cc_start: 0.8705 (mmmt) cc_final: 0.8502 (mmmt) REVERT: M 44 ASN cc_start: 0.9231 (m-40) cc_final: 0.8910 (p0) REVERT: N 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8753 (t0) REVERT: O 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8712 (p0) REVERT: O 62 MET cc_start: 0.8851 (mmp) cc_final: 0.8579 (mmm) REVERT: P 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8741 (p0) REVERT: R 93 MET cc_start: 0.8919 (tpp) cc_final: 0.8517 (tpp) REVERT: S 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8683 (t0) REVERT: T 95 LYS cc_start: 0.8847 (mmmt) cc_final: 0.8426 (mmmt) REVERT: V 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8726 (t0) REVERT: W 44 ASN cc_start: 0.9008 (m-40) cc_final: 0.8605 (p0) REVERT: X 44 ASN cc_start: 0.8994 (m-40) cc_final: 0.8530 (t0) REVERT: Y 62 MET cc_start: 0.9017 (mmm) cc_final: 0.8773 (mmp) REVERT: Z 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8778 (p0) REVERT: 0 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8705 (t0) REVERT: 1 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8842 (p0) REVERT: 1 62 MET cc_start: 0.8865 (mmp) cc_final: 0.8641 (mmp) REVERT: 4 44 ASN cc_start: 0.9228 (m-40) cc_final: 0.8779 (p0) REVERT: 5 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8623 (t0) REVERT: 6 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8702 (p0) REVERT: 9 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8729 (p0) REVERT: a 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8718 (t0) REVERT: b 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8770 (p0) REVERT: b 93 MET cc_start: 0.8961 (tpp) cc_final: 0.8755 (tpp) REVERT: c 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8694 (t0) REVERT: d 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8659 (t0) REVERT: f 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8603 (t0) REVERT: f 93 MET cc_start: 0.9037 (tpp) cc_final: 0.8771 (tpp) REVERT: g 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8698 (t0) REVERT: i 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8680 (t0) REVERT: i 93 MET cc_start: 0.8942 (tpp) cc_final: 0.8501 (tpp) REVERT: j 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8758 (p0) REVERT: k 34 PHE cc_start: 0.8667 (t80) cc_final: 0.8433 (t80) REVERT: m 44 ASN cc_start: 0.9161 (m-40) cc_final: 0.8699 (t0) REVERT: o 44 ASN cc_start: 0.9010 (m-40) cc_final: 0.8705 (p0) REVERT: r 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8779 (p0) REVERT: t 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8840 (p0) REVERT: w 8 PHE cc_start: 0.7147 (t80) cc_final: 0.6915 (t80) REVERT: x 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8698 (t0) REVERT: x 62 MET cc_start: 0.8821 (mmm) cc_final: 0.8592 (mmm) REVERT: y 34 PHE cc_start: 0.8605 (t80) cc_final: 0.8368 (t80) REVERT: AA 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8733 (t0) REVERT: AB 62 MET cc_start: 0.8912 (mmm) cc_final: 0.8673 (mmm) REVERT: AB 93 MET cc_start: 0.9021 (tpp) cc_final: 0.8783 (tpp) REVERT: AC 44 ASN cc_start: 0.9193 (m-40) cc_final: 0.8724 (t0) REVERT: AC 93 MET cc_start: 0.9023 (tpp) cc_final: 0.8772 (tpp) REVERT: AF 93 MET cc_start: 0.8848 (tpp) cc_final: 0.8630 (tpp) REVERT: AG 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8747 (p0) REVERT: AG 93 MET cc_start: 0.8921 (mmm) cc_final: 0.8658 (tpp) REVERT: AH 93 MET cc_start: 0.9005 (tpp) cc_final: 0.8409 (tpp) REVERT: AK 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8586 (t0) REVERT: AM 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8575 (t0) REVERT: AP 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8508 (t0) REVERT: AQ 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8783 (p0) REVERT: AR 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8633 (t0) REVERT: AU 44 ASN cc_start: 0.9054 (m-40) cc_final: 0.8658 (t0) REVERT: AV 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8809 (p0) REVERT: AV 93 MET cc_start: 0.8858 (tpp) cc_final: 0.8422 (tpp) REVERT: AW 93 MET cc_start: 0.8848 (tpp) cc_final: 0.8526 (tpp) REVERT: AX 62 MET cc_start: 0.8889 (mmm) cc_final: 0.8684 (mmm) REVERT: AY 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8891 (p0) REVERT: AZ 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8827 (tpp) REVERT: A0 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8813 (p0) REVERT: A1 44 ASN cc_start: 0.9077 (m-40) cc_final: 0.8576 (t0) REVERT: A4 44 ASN cc_start: 0.9069 (m-40) cc_final: 0.8599 (t0) REVERT: A5 93 MET cc_start: 0.9163 (tpp) cc_final: 0.8880 (tpp) REVERT: A7 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8649 (t0) REVERT: A8 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8789 (p0) REVERT: A9 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8664 (t0) REVERT: BB 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8798 (p0) REVERT: BC 44 ASN cc_start: 0.9173 (m-40) cc_final: 0.8774 (t0) REVERT: A 93 MET cc_start: 0.8849 (tpp) cc_final: 0.8422 (tpp) REVERT: BD 34 PHE cc_start: 0.8800 (t80) cc_final: 0.8502 (t80) REVERT: BD 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8748 (t0) REVERT: BD 93 MET cc_start: 0.8867 (tpp) cc_final: 0.8520 (tpp) REVERT: BG 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8608 (t0) REVERT: BG 93 MET cc_start: 0.9056 (tpp) cc_final: 0.8787 (tpp) REVERT: BH 44 ASN cc_start: 0.9077 (m-40) cc_final: 0.8766 (p0) REVERT: BH 93 MET cc_start: 0.8998 (tpp) cc_final: 0.8765 (tpp) REVERT: BL 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8691 (t0) REVERT: BP 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8765 (p0) REVERT: BQ 5 THR cc_start: 0.7765 (p) cc_final: 0.7456 (p) REVERT: BR 93 MET cc_start: 0.9016 (tpp) cc_final: 0.8789 (tpp) REVERT: BW 83 LEU cc_start: 0.9398 (mm) cc_final: 0.9124 (mm) REVERT: BZ 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8851 (p0) REVERT: B2 62 MET cc_start: 0.8947 (mmm) cc_final: 0.8719 (mmm) REVERT: B3 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8602 (t0) REVERT: B4 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8808 (p0) REVERT: B6 95 LYS cc_start: 0.8849 (mmtt) cc_final: 0.8570 (mmmt) REVERT: B7 34 PHE cc_start: 0.8620 (t80) cc_final: 0.8337 (t80) REVERT: B8 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8530 (t0) REVERT: CA 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8657 (t0) REVERT: CB 93 MET cc_start: 0.8976 (tpp) cc_final: 0.8646 (tpp) REVERT: CB 95 LYS cc_start: 0.8793 (mmmt) cc_final: 0.8234 (mmmt) REVERT: CD 44 ASN cc_start: 0.9038 (m-40) cc_final: 0.8554 (t0) REVERT: CF 93 MET cc_start: 0.9121 (tpp) cc_final: 0.8905 (tpp) REVERT: CG 93 MET cc_start: 0.9016 (tpp) cc_final: 0.8780 (tpp) REVERT: CG 95 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8332 (mmmt) REVERT: CH 44 ASN cc_start: 0.9068 (m-40) cc_final: 0.8853 (p0) REVERT: CH 62 MET cc_start: 0.8944 (mmm) cc_final: 0.8728 (mmm) REVERT: CI 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8605 (t0) REVERT: CK 62 MET cc_start: 0.8904 (mmm) cc_final: 0.8697 (mmm) REVERT: CL 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8544 (t0) REVERT: CP 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8635 (t0) REVERT: CR 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8815 (p0) REVERT: CR 62 MET cc_start: 0.8760 (mmm) cc_final: 0.8527 (mmm) REVERT: CS 62 MET cc_start: 0.8797 (mmm) cc_final: 0.8594 (mmm) REVERT: CU 34 PHE cc_start: 0.8751 (t80) cc_final: 0.8550 (t80) REVERT: CV 5 THR cc_start: 0.7902 (p) cc_final: 0.7660 (p) REVERT: CV 44 ASN cc_start: 0.9249 (m-40) cc_final: 0.8758 (t0) REVERT: CW 91 ILE cc_start: 0.9304 (mt) cc_final: 0.9083 (mt) REVERT: C3 62 MET cc_start: 0.8691 (mmm) cc_final: 0.8460 (mmm) REVERT: C4 34 PHE cc_start: 0.8739 (t80) cc_final: 0.8531 (t80) REVERT: C4 93 MET cc_start: 0.8811 (tpp) cc_final: 0.8524 (tpp) REVERT: C7 93 MET cc_start: 0.8837 (tpp) cc_final: 0.8457 (tpp) REVERT: DA 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8649 (t0) REVERT: DF 5 THR cc_start: 0.7851 (p) cc_final: 0.7460 (p) REVERT: DF 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8692 (t0) REVERT: DH 62 MET cc_start: 0.8893 (mmm) cc_final: 0.8661 (mtm) REVERT: DH 93 MET cc_start: 0.9210 (tpp) cc_final: 0.8831 (tpp) REVERT: DI 5 THR cc_start: 0.7826 (p) cc_final: 0.7098 (p) REVERT: DK 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8709 (t0) REVERT: DL 95 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8350 (mmmt) REVERT: DN 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8661 (t0) REVERT: DN 62 MET cc_start: 0.8859 (mmm) cc_final: 0.8645 (mmm) REVERT: DO 44 ASN cc_start: 0.9002 (m-40) cc_final: 0.8745 (p0) REVERT: DQ 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8660 (t0) REVERT: DS 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8592 (t0) REVERT: DT 93 MET cc_start: 0.8835 (tpp) cc_final: 0.8452 (tpp) REVERT: DU 93 MET cc_start: 0.8828 (tpp) cc_final: 0.8549 (tpp) REVERT: DV 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8569 (t0) REVERT: DX 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8660 (t0) REVERT: DX 93 MET cc_start: 0.8798 (tpp) cc_final: 0.8552 (tpp) REVERT: DZ 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8580 (tpp) REVERT: D0 94 GLU cc_start: 0.8454 (pm20) cc_final: 0.7895 (pm20) REVERT: D0 95 LYS cc_start: 0.8663 (mmtt) cc_final: 0.8447 (mmmt) REVERT: D2 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8684 (t0) REVERT: D3 93 MET cc_start: 0.8932 (tpp) cc_final: 0.8697 (tpp) outliers start: 5 outliers final: 0 residues processed: 2399 average time/residue: 1.1594 time to fit residues: 4907.7570 Evaluate side-chains 1954 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1954 time to evaluate : 10.880 ------------------------------------------------------------------------------- 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: 1.9990 chunk 1231 optimal weight: 5.9990 chunk 849 optimal weight: 3.9990 chunk 181 optimal weight: 0.8980 chunk 781 optimal weight: 5.9990 chunk 1099 optimal weight: 0.9990 chunk 1643 optimal weight: 7.9990 chunk 1739 optimal weight: 3.9990 chunk 858 optimal weight: 9.9990 chunk 1557 optimal weight: 9.9990 chunk 468 optimal weight: 20.0000 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS E 56 HIS E 60 ASN N 56 HIS N 60 ASN O 56 HIS O 60 ASN R 56 HIS R 60 ASN S 60 ASN 0 56 HIS 0 60 ASN 1 56 HIS 2 60 ASN 3 56 HIS 3 60 ASN 4 56 HIS 4 60 ASN 5 56 HIS 5 60 ASN 6 56 HIS 6 60 ASN 7 60 ASN 8 56 HIS 8 60 ASN a 56 HIS a 60 ASN i 56 HIS o 56 HIS p 60 ASN w 60 ASN x 60 ASN y 56 HIS y 60 ASN z 56 HIS z 60 ASN AA 56 HIS AA 60 ASN AG 56 HIS AN 56 HIS AN 60 ASN AP 56 HIS AP 60 ASN AR 60 ASN AV 56 HIS AW 60 ASN AY 56 HIS AZ 60 ASN A1 60 ASN A2 56 HIS A3 56 HIS A3 60 ASN A5 56 HIS A7 56 HIS A7 60 ASN A8 56 HIS BB 60 ASN BF 56 HIS BF 60 ASN BH 56 HIS BJ 56 HIS BJ 60 ASN BK 60 ASN BL 56 HIS BL 60 ASN BN 56 HIS BN 60 ASN BQ 60 ASN BR 56 HIS BR 60 ASN BV 60 ASN BW 56 HIS BW 60 ASN BX 60 ASN B1 56 HIS B2 56 HIS B3 60 ASN B6 56 HIS B6 60 ASN B7 56 HIS B7 60 ASN B8 60 ASN CA 56 HIS CA 60 ASN CB 56 HIS CD 60 ASN CE 56 HIS CE 60 ASN CF 60 ASN CG 56 HIS CG 60 ASN CJ 56 HIS CJ 60 ASN CK 56 HIS CK 60 ASN CM 60 ASN CN 60 ASN CO 60 ASN CU 56 HIS CU 60 ASN CV 56 HIS CV 60 ASN CX 56 HIS CX 60 ASN CY 56 HIS CY 60 ASN C6 56 HIS C6 60 ASN DD 56 HIS DD 60 ASN DF 60 ASN DI 60 ASN DL 56 HIS DM 56 HIS DQ 56 HIS DQ 60 ASN DR 60 ASN DS 60 ASN DU 60 ASN DW 56 HIS DW 60 ASN Total number of N/Q/H flips: 121 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.2509 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 : 0.660 9.418 191800 Z= 0.339 Chirality : 0.044 0.138 25200 Planarity : 0.006 0.048 23000 Dihedral : 3.839 13.729 19000 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.93 % Favored : 94.07 % Rotamer: Outliers : 0.02 % Allowed : 6.10 % Favored : 93.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.17 (0.06), residues: 18400 helix: 3.12 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.25 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISD2 56 PHE 0.028 0.002 PHED2 68 TYR 0.012 0.001 TYRDR 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 2749 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2746 time to evaluate : 9.941 Fit side-chains revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8820 (p0) REVERT: B 95 LYS cc_start: 0.8743 (mmtt) cc_final: 0.8071 (tmtt) REVERT: C 44 ASN cc_start: 0.9021 (m-40) cc_final: 0.8734 (p0) REVERT: C 95 LYS cc_start: 0.8705 (mmtt) cc_final: 0.7954 (tmtt) REVERT: D 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8690 (t0) REVERT: D 95 LYS cc_start: 0.8655 (mmtt) cc_final: 0.7844 (tmtt) REVERT: E 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8848 (p0) REVERT: E 95 LYS cc_start: 0.8546 (mmtt) cc_final: 0.7907 (tmtt) REVERT: F 44 ASN cc_start: 0.9010 (m-40) cc_final: 0.8493 (p0) REVERT: F 95 LYS cc_start: 0.8719 (mmtt) cc_final: 0.8079 (tmtt) REVERT: G 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8836 (p0) REVERT: G 95 LYS cc_start: 0.8614 (mmtt) cc_final: 0.8028 (tmtt) REVERT: H 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8802 (p0) REVERT: H 95 LYS cc_start: 0.8642 (mmtt) cc_final: 0.7855 (tmtt) REVERT: I 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8653 (t0) REVERT: J 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8867 (p0) REVERT: L 5 THR cc_start: 0.7987 (p) cc_final: 0.7524 (p) REVERT: L 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8632 (t0) REVERT: M 44 ASN cc_start: 0.9198 (m-40) cc_final: 0.8890 (p0) REVERT: N 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8753 (p0) REVERT: O 44 ASN cc_start: 0.9033 (m-40) cc_final: 0.8703 (p0) REVERT: O 62 MET cc_start: 0.8857 (mmp) cc_final: 0.8635 (mmm) REVERT: P 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8756 (p0) REVERT: Q 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8775 (p0) REVERT: R 44 ASN cc_start: 0.9053 (m-40) cc_final: 0.8706 (p0) REVERT: R 93 MET cc_start: 0.8803 (tpp) cc_final: 0.8420 (tpp) REVERT: S 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8695 (t0) REVERT: T 44 ASN cc_start: 0.9034 (m-40) cc_final: 0.8746 (p0) REVERT: V 44 ASN cc_start: 0.9199 (m-40) cc_final: 0.8725 (t0) REVERT: W 44 ASN cc_start: 0.8993 (m-40) cc_final: 0.8767 (p0) REVERT: W 95 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8193 (mmmt) REVERT: X 44 ASN cc_start: 0.9032 (m-40) cc_final: 0.8579 (t0) REVERT: Y 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8990 (p0) REVERT: Z 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8811 (p0) REVERT: 0 44 ASN cc_start: 0.9253 (m-40) cc_final: 0.8788 (t0) REVERT: 1 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8811 (p0) REVERT: 1 93 MET cc_start: 0.8915 (tpp) cc_final: 0.8656 (tpp) REVERT: 2 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8755 (p0) REVERT: 3 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8778 (p0) REVERT: 4 44 ASN cc_start: 0.9203 (m-40) cc_final: 0.8794 (p0) REVERT: 4 95 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8372 (mmmt) REVERT: 5 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8664 (t0) REVERT: 6 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8755 (p0) REVERT: 8 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8887 (p0) REVERT: 8 62 MET cc_start: 0.8835 (mmm) cc_final: 0.8608 (mmm) REVERT: 9 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8744 (p0) REVERT: a 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8744 (t0) REVERT: b 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8785 (p0) REVERT: c 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8749 (p0) REVERT: d 44 ASN cc_start: 0.9177 (m-40) cc_final: 0.8710 (t0) REVERT: e 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8869 (p0) REVERT: f 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8620 (t0) REVERT: f 93 MET cc_start: 0.9053 (tpp) cc_final: 0.8817 (tpp) REVERT: g 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8851 (p0) REVERT: h 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8844 (p0) REVERT: i 8 PHE cc_start: 0.6889 (t80) cc_final: 0.6674 (t80) REVERT: i 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8842 (p0) REVERT: i 93 MET cc_start: 0.8883 (tpp) cc_final: 0.8433 (tpp) REVERT: j 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8751 (p0) REVERT: k 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8677 (t0) REVERT: l 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8844 (p0) REVERT: m 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8822 (p0) REVERT: o 44 ASN cc_start: 0.9028 (m-40) cc_final: 0.8737 (p0) REVERT: q 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8791 (p0) REVERT: r 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8774 (p0) REVERT: s 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8736 (t0) REVERT: t 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8859 (p0) REVERT: t 93 MET cc_start: 0.9160 (tpp) cc_final: 0.8916 (tpp) REVERT: v 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8648 (t0) REVERT: w 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8788 (p0) REVERT: x 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8683 (t0) REVERT: x 62 MET cc_start: 0.8769 (mmm) cc_final: 0.8507 (mmm) REVERT: y 44 ASN cc_start: 0.9093 (m-40) cc_final: 0.8875 (p0) REVERT: z 93 MET cc_start: 0.8964 (mmm) cc_final: 0.8760 (tpp) REVERT: AA 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8765 (t0) REVERT: AB 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8862 (p0) REVERT: AB 62 MET cc_start: 0.8932 (mmm) cc_final: 0.8691 (mmm) REVERT: AC 44 ASN cc_start: 0.9204 (m-40) cc_final: 0.8777 (t0) REVERT: AC 93 MET cc_start: 0.9039 (tpp) cc_final: 0.8789 (tpp) REVERT: AD 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8877 (p0) REVERT: AE 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8820 (p0) REVERT: AF 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8844 (p0) REVERT: AF 93 MET cc_start: 0.8810 (tpp) cc_final: 0.8605 (tpp) REVERT: AG 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8771 (p0) REVERT: AH 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8694 (t0) REVERT: AH 93 MET cc_start: 0.8954 (tpp) cc_final: 0.8550 (tpp) REVERT: AI 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8795 (p0) REVERT: AK 44 ASN cc_start: 0.9034 (m-40) cc_final: 0.8631 (t0) REVERT: AL 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8830 (p0) REVERT: AM 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8595 (t0) REVERT: AN 44 ASN cc_start: 0.9192 (m-40) cc_final: 0.8880 (p0) REVERT: AP 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8602 (t0) REVERT: AQ 44 ASN cc_start: 0.9037 (m-40) cc_final: 0.8758 (p0) REVERT: AR 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8661 (t0) REVERT: AS 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8810 (p0) REVERT: AT 44 ASN cc_start: 0.9083 (m-40) cc_final: 0.8817 (p0) REVERT: AU 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8695 (t0) REVERT: AV 44 ASN cc_start: 0.9047 (m-40) cc_final: 0.8795 (p0) REVERT: AV 93 MET cc_start: 0.8874 (tpp) cc_final: 0.8671 (tpp) REVERT: AW 93 MET cc_start: 0.8828 (tpp) cc_final: 0.8520 (tpp) REVERT: AX 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8797 (p0) REVERT: AY 44 ASN cc_start: 0.9155 (m-40) cc_final: 0.8847 (p0) REVERT: AZ 93 MET cc_start: 0.8997 (tpp) cc_final: 0.8746 (tpp) REVERT: A0 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8888 (p0) REVERT: A0 95 LYS cc_start: 0.8628 (mmmt) cc_final: 0.8236 (mmmt) REVERT: A1 44 ASN cc_start: 0.9059 (m-40) cc_final: 0.8604 (t0) REVERT: A2 44 ASN cc_start: 0.9098 (m-40) cc_final: 0.8813 (p0) REVERT: A3 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8832 (p0) REVERT: A4 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8691 (t0) REVERT: A5 44 ASN cc_start: 0.9012 (m-40) cc_final: 0.8775 (p0) REVERT: A5 93 MET cc_start: 0.9121 (tpp) cc_final: 0.8866 (tpp) REVERT: A7 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8673 (t0) REVERT: A8 44 ASN cc_start: 0.9069 (m-40) cc_final: 0.8796 (p0) REVERT: A8 93 MET cc_start: 0.8989 (tpp) cc_final: 0.8649 (tpp) REVERT: A9 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8669 (t0) REVERT: A9 95 LYS cc_start: 0.8645 (mmpt) cc_final: 0.8434 (mmmt) REVERT: BA 44 ASN cc_start: 0.9184 (m-40) cc_final: 0.8882 (p0) REVERT: BB 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8760 (p0) REVERT: BC 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8794 (t0) REVERT: A 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8920 (p0) REVERT: A 93 MET cc_start: 0.8762 (tpp) cc_final: 0.8339 (tpp) REVERT: BD 44 ASN cc_start: 0.9232 (m-40) cc_final: 0.8778 (t0) REVERT: BE 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8845 (p0) REVERT: BG 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8716 (t0) REVERT: BG 93 MET cc_start: 0.8990 (tpp) cc_final: 0.8745 (tpp) REVERT: BH 44 ASN cc_start: 0.9060 (m-40) cc_final: 0.8720 (p0) REVERT: BJ 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8772 (p0) REVERT: BK 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8790 (p0) REVERT: BL 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8689 (t0) REVERT: BM 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8861 (p0) REVERT: BO 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8846 (p0) REVERT: BP 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8842 (p0) REVERT: BQ 5 THR cc_start: 0.7786 (p) cc_final: 0.7156 (t) REVERT: BQ 95 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8504 (mmmt) REVERT: BR 93 MET cc_start: 0.8986 (tpp) cc_final: 0.8775 (tpp) REVERT: BT 62 MET cc_start: 0.8839 (mmm) cc_final: 0.8618 (mmm) REVERT: BU 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8908 (p0) REVERT: BV 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8697 (t0) REVERT: BV 93 MET cc_start: 0.8981 (tpp) cc_final: 0.8770 (tpp) REVERT: BW 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8872 (p0) REVERT: BY 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8614 (t0) REVERT: BZ 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8826 (p0) REVERT: B1 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8902 (p0) REVERT: B2 62 MET cc_start: 0.8872 (mmm) cc_final: 0.8666 (mmm) REVERT: B3 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8618 (t0) REVERT: B4 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8808 (p0) REVERT: B5 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8782 (t0) REVERT: B6 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8860 (p0) REVERT: B8 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8541 (t0) REVERT: B9 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8873 (p0) REVERT: CA 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8627 (t0) REVERT: CB 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8831 (p0) REVERT: CB 93 MET cc_start: 0.8895 (tpp) cc_final: 0.8577 (tpp) REVERT: CD 44 ASN cc_start: 0.9029 (m-40) cc_final: 0.8577 (t0) REVERT: CE 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8865 (p0) REVERT: CE 93 MET cc_start: 0.8982 (tpp) cc_final: 0.8760 (mmm) REVERT: CF 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8716 (t0) REVERT: CH 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8747 (p0) REVERT: CI 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8686 (t0) REVERT: CJ 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8888 (p0) REVERT: CK 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8848 (p0) REVERT: CK 62 MET cc_start: 0.8864 (mmm) cc_final: 0.8650 (mmm) REVERT: CL 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8615 (t0) REVERT: CM 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8905 (p0) REVERT: CN 5 THR cc_start: 0.7091 (t) cc_final: 0.6668 (t) REVERT: CO 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8817 (p0) REVERT: CP 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8725 (t0) REVERT: CQ 5 THR cc_start: 0.7781 (p) cc_final: 0.7530 (p) REVERT: CR 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8829 (p0) REVERT: CS 62 MET cc_start: 0.8797 (mmm) cc_final: 0.8569 (mmm) REVERT: CV 5 THR cc_start: 0.7953 (p) cc_final: 0.7621 (t) REVERT: CV 44 ASN cc_start: 0.9219 (m-40) cc_final: 0.8745 (t0) REVERT: CW 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8858 (p0) REVERT: CY 5 THR cc_start: 0.7688 (p) cc_final: 0.7474 (p) REVERT: CY 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8800 (p0) REVERT: CZ 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8903 (p0) REVERT: C1 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8879 (p0) REVERT: C2 93 MET cc_start: 0.9059 (mmm) cc_final: 0.8832 (tpp) REVERT: C4 44 ASN cc_start: 0.9049 (m-40) cc_final: 0.8764 (t0) REVERT: C6 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8918 (p0) REVERT: C7 93 MET cc_start: 0.8821 (tpp) cc_final: 0.8478 (tpp) REVERT: C8 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8820 (p0) REVERT: C9 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8847 (p0) REVERT: DA 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8646 (t0) REVERT: DC 44 ASN cc_start: 0.9008 (m-40) cc_final: 0.8679 (t0) REVERT: DD 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8595 (t0) REVERT: DE 44 ASN cc_start: 0.9047 (m-40) cc_final: 0.8788 (p0) REVERT: DF 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8708 (t0) REVERT: DH 62 MET cc_start: 0.8962 (mmm) cc_final: 0.8726 (mtm) REVERT: DK 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8737 (t0) REVERT: DL 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8835 (p0) REVERT: DN 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8680 (t0) REVERT: DN 62 MET cc_start: 0.8874 (mmm) cc_final: 0.8581 (mmm) REVERT: DO 44 ASN cc_start: 0.9007 (m-40) cc_final: 0.8748 (p0) REVERT: DO 83 LEU cc_start: 0.9275 (mm) cc_final: 0.9071 (mm) REVERT: DP 5 THR cc_start: 0.7903 (p) cc_final: 0.7680 (p) REVERT: DQ 44 ASN cc_start: 0.9098 (m-40) cc_final: 0.8673 (t0) REVERT: DR 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8887 (p0) REVERT: DS 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8640 (t0) REVERT: DT 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8850 (p0) REVERT: DT 95 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8357 (mmmt) REVERT: DV 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8568 (t0) REVERT: DX 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8684 (t0) REVERT: DX 93 MET cc_start: 0.8777 (tpp) cc_final: 0.8543 (tpp) REVERT: D2 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8699 (t0) REVERT: D3 95 LYS cc_start: 0.8566 (mmmt) cc_final: 0.8356 (mmmt) outliers start: 3 outliers final: 0 residues processed: 2749 average time/residue: 1.1247 time to fit residues: 5474.5532 Evaluate side-chains 1965 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1965 time to evaluate : 10.952 ------------------------------------------------------------------------------- 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: 0.4980 chunk 987 optimal weight: 5.9990 chunk 25 optimal weight: 6.9990 chunk 1295 optimal weight: 5.9990 chunk 717 optimal weight: 6.9990 chunk 1484 optimal weight: 5.9990 chunk 1202 optimal weight: 10.0000 chunk 2 optimal weight: 10.0000 chunk 888 optimal weight: 0.8980 chunk 1561 optimal weight: 20.0000 chunk 439 optimal weight: 6.9990 overall best weight: 3.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS B 60 ASN E 56 HIS J 56 HIS J 60 ASN K 56 HIS M 56 HIS M 60 ASN N 56 HIS R 56 HIS S 56 HIS S 60 ASN W 56 HIS W 60 ASN 1 56 HIS 1 60 ASN 2 56 HIS 2 60 ASN 4 56 HIS 5 56 HIS 6 56 HIS 7 56 HIS 7 60 ASN 8 56 HIS a 56 HIS b 56 HIS b 60 ASN h 56 HIS i 60 ASN k 56 HIS k 60 ASN n 56 HIS n 60 ASN o 60 ASN p 56 HIS p 60 ASN v 56 HIS v 60 ASN w 56 HIS w 60 ASN x 56 HIS x 60 ASN z 56 HIS AA 56 HIS AB 56 HIS AB 60 ASN AG 56 HIS AG 60 ASN AK 56 HIS AK 60 ASN AN 56 HIS AQ 56 HIS AQ 60 ASN AR 56 HIS AR 60 ASN AS 56 HIS AS 60 ASN AT 56 HIS AT 60 ASN AV 56 HIS AV 60 ASN AY 56 HIS AY 60 ASN AZ 56 HIS AZ 60 ASN A0 56 HIS A1 56 HIS A1 60 ASN A2 56 HIS A2 60 ASN A3 56 HIS A4 56 HIS A4 60 ASN A5 56 HIS A5 60 ASN A6 56 HIS A6 60 ASN A8 56 HIS A8 60 ASN BB 56 HIS BB 60 ASN BF 56 HIS BH 56 HIS BH 60 ASN BI 56 HIS BJ 56 HIS BK 56 HIS BK 60 ASN BL 56 HIS BM 56 HIS BM 60 ASN BN 56 HIS BO 56 HIS BO 60 ASN BR 56 HIS BV 56 HIS BV 60 ASN BW 56 HIS BX 56 HIS BX 60 ASN B1 56 HIS B1 60 ASN B2 56 HIS B2 60 ASN B6 56 HIS B7 56 HIS B8 56 HIS B8 60 ASN CA 56 HIS CB 56 HIS CB 60 ASN CC 56 HIS CD 56 HIS CE 56 HIS CF 56 HIS CF 60 ASN CG 56 HIS CH 56 HIS CH 60 ASN CI 56 HIS CI 60 ASN CK 56 HIS CM 56 HIS CM 60 ASN CN 56 HIS CN 60 ASN CQ 56 HIS CQ 60 ASN CR 56 HIS CT 56 HIS CT 60 ASN CU 56 HIS CV 56 HIS CX 56 HIS CY 56 HIS C6 56 HIS C8 56 HIS DD 56 HIS DF 56 HIS DF 60 ASN DH 56 HIS DI 56 HIS DI 60 ASN DL 60 ASN DM 56 HIS DM 60 ASN DQ 56 HIS DR 56 HIS DR 60 ASN DS 56 HIS DS 60 ASN DU 56 HIS DU 60 ASN DW 56 HIS D0 56 HIS Total number of N/Q/H flips: 155 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8708 moved from start: 0.2564 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 : 0.687 9.940 191800 Z= 0.349 Chirality : 0.045 0.147 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.908 14.790 19000 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 11.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.43 % Favored : 93.57 % Rotamer: Outliers : 0.01 % Allowed : 5.13 % Favored : 94.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.19 (0.06), residues: 18400 helix: 3.15 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.32 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISDD 56 PHE 0.024 0.002 PHEBT 68 TYR 0.013 0.001 TYR 7 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 2471 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2469 time to evaluate : 10.943 Fit side-chains REVERT: B 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8838 (p0) REVERT: B 95 LYS cc_start: 0.8783 (mmtt) cc_final: 0.8059 (tmtt) REVERT: C 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8817 (p0) REVERT: C 95 LYS cc_start: 0.8702 (mmtt) cc_final: 0.7983 (tmtt) REVERT: D 44 ASN cc_start: 0.9188 (m-40) cc_final: 0.8797 (t0) REVERT: D 95 LYS cc_start: 0.8622 (mmtt) cc_final: 0.7789 (tmtt) REVERT: E 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8786 (p0) REVERT: E 95 LYS cc_start: 0.8608 (mmtt) cc_final: 0.7951 (tmtt) REVERT: F 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8731 (p0) REVERT: F 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.8066 (tmtt) REVERT: G 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8905 (p0) REVERT: G 95 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8118 (tmtt) REVERT: H 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8826 (p0) REVERT: H 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.7842 (tmtt) REVERT: I 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8755 (p0) REVERT: J 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8823 (p0) REVERT: K 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8772 (p0) REVERT: L 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8760 (p0) REVERT: M 44 ASN cc_start: 0.9223 (m-40) cc_final: 0.8925 (p0) REVERT: N 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8784 (p0) REVERT: O 44 ASN cc_start: 0.9000 (m-40) cc_final: 0.8691 (p0) REVERT: O 62 MET cc_start: 0.8820 (mmp) cc_final: 0.8611 (mmm) REVERT: P 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8817 (p0) REVERT: Q 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8827 (p0) REVERT: R 44 ASN cc_start: 0.9050 (m-40) cc_final: 0.8719 (p0) REVERT: R 95 LYS cc_start: 0.8789 (mmmt) cc_final: 0.8521 (mmmt) REVERT: S 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8670 (t0) REVERT: T 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8763 (p0) REVERT: U 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8742 (p0) REVERT: V 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8881 (p0) REVERT: V 93 MET cc_start: 0.8899 (tpp) cc_final: 0.8552 (tpp) REVERT: W 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8786 (p0) REVERT: W 95 LYS cc_start: 0.8608 (mmmt) cc_final: 0.8282 (mmmt) REVERT: X 44 ASN cc_start: 0.9041 (m-40) cc_final: 0.8704 (p0) REVERT: Y 44 ASN cc_start: 0.9173 (m-40) cc_final: 0.8931 (p0) REVERT: Z 44 ASN cc_start: 0.9193 (m-40) cc_final: 0.8865 (p0) REVERT: 0 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8811 (p0) REVERT: 1 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8858 (p0) REVERT: 2 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8731 (p0) REVERT: 3 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8826 (p0) REVERT: 4 44 ASN cc_start: 0.9211 (m-40) cc_final: 0.8825 (p0) REVERT: 5 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8658 (p0) REVERT: 6 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8788 (p0) REVERT: 7 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8873 (p0) REVERT: 8 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8912 (p0) REVERT: 8 95 LYS cc_start: 0.8658 (mmmt) cc_final: 0.8337 (mmmt) REVERT: 9 44 ASN cc_start: 0.9068 (m-40) cc_final: 0.8791 (p0) REVERT: a 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8845 (p0) REVERT: b 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8828 (p0) REVERT: c 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8779 (p0) REVERT: d 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8837 (p0) REVERT: e 44 ASN cc_start: 0.9037 (m-40) cc_final: 0.8793 (p0) REVERT: f 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8641 (t0) REVERT: g 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8861 (p0) REVERT: h 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8861 (p0) REVERT: i 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8826 (p0) REVERT: j 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8772 (p0) REVERT: j 95 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8514 (mmmt) REVERT: k 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8860 (p0) REVERT: l 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8772 (p0) REVERT: m 44 ASN cc_start: 0.9185 (m-40) cc_final: 0.8866 (p0) REVERT: n 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8886 (p0) REVERT: o 44 ASN cc_start: 0.9026 (m-40) cc_final: 0.8746 (p0) REVERT: p 44 ASN cc_start: 0.9186 (m-40) cc_final: 0.8882 (p0) REVERT: q 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8764 (p0) REVERT: r 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8805 (p0) REVERT: s 8 PHE cc_start: 0.7063 (t80) cc_final: 0.6827 (t80) REVERT: s 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8854 (p0) REVERT: t 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8809 (p0) REVERT: t 93 MET cc_start: 0.9111 (tpp) cc_final: 0.8817 (tpp) REVERT: u 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8850 (p0) REVERT: v 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8781 (p0) REVERT: w 34 PHE cc_start: 0.8728 (t80) cc_final: 0.8385 (t80) REVERT: w 44 ASN cc_start: 0.9160 (m-40) cc_final: 0.8816 (p0) REVERT: x 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8782 (p0) REVERT: x 62 MET cc_start: 0.8749 (mmm) cc_final: 0.8481 (mmm) REVERT: y 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8913 (p0) REVERT: z 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8852 (p0) REVERT: AA 44 ASN cc_start: 0.9210 (m-40) cc_final: 0.8809 (p0) REVERT: AB 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8894 (p0) REVERT: AB 62 MET cc_start: 0.8887 (mmm) cc_final: 0.8686 (mmp) REVERT: AC 44 ASN cc_start: 0.9221 (m-40) cc_final: 0.8924 (p0) REVERT: AC 93 MET cc_start: 0.9004 (tpp) cc_final: 0.8729 (tpp) REVERT: AD 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8873 (p0) REVERT: AE 8 PHE cc_start: 0.7372 (t80) cc_final: 0.7091 (t80) REVERT: AE 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8815 (p0) REVERT: AF 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8877 (p0) REVERT: AG 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8803 (p0) REVERT: AH 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8763 (p0) REVERT: AH 93 MET cc_start: 0.8959 (tpp) cc_final: 0.8549 (tpp) REVERT: AI 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8823 (p0) REVERT: AI 93 MET cc_start: 0.8726 (tpp) cc_final: 0.8404 (tpp) REVERT: AJ 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8563 (p0) REVERT: AK 44 ASN cc_start: 0.9068 (m-40) cc_final: 0.8792 (p0) REVERT: AL 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8844 (p0) REVERT: AM 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8892 (p0) REVERT: AN 44 ASN cc_start: 0.9230 (m-40) cc_final: 0.8943 (p0) REVERT: AO 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8835 (p0) REVERT: AP 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8676 (t0) REVERT: AQ 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8824 (p0) REVERT: AR 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8751 (p0) REVERT: AS 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8776 (p0) REVERT: AT 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8789 (p0) REVERT: AU 34 PHE cc_start: 0.8723 (t80) cc_final: 0.8512 (t80) REVERT: AU 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8844 (p0) REVERT: AV 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8861 (p0) REVERT: AW 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8748 (p0) REVERT: AX 44 ASN cc_start: 0.9202 (m-40) cc_final: 0.8873 (p0) REVERT: AX 95 LYS cc_start: 0.8573 (mmmt) cc_final: 0.8327 (mmmt) REVERT: AY 44 ASN cc_start: 0.9208 (m-40) cc_final: 0.8883 (p0) REVERT: AZ 93 MET cc_start: 0.8999 (tpp) cc_final: 0.8743 (tpp) REVERT: A0 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8900 (p0) REVERT: A1 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8647 (t0) REVERT: A2 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8801 (p0) REVERT: A3 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8792 (p0) REVERT: A4 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8737 (p0) REVERT: A5 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8832 (p0) REVERT: A5 93 MET cc_start: 0.9066 (tpp) cc_final: 0.8781 (tpp) REVERT: A7 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8887 (p0) REVERT: A8 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8786 (p0) REVERT: A8 62 MET cc_start: 0.8953 (mmm) cc_final: 0.8739 (mmm) REVERT: A8 93 MET cc_start: 0.8939 (tpp) cc_final: 0.8469 (tpp) REVERT: A9 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8764 (p0) REVERT: A9 94 GLU cc_start: 0.8411 (pm20) cc_final: 0.7607 (pm20) REVERT: BA 44 ASN cc_start: 0.9221 (m-40) cc_final: 0.8925 (p0) REVERT: BB 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8771 (p0) REVERT: BC 44 ASN cc_start: 0.9240 (m-40) cc_final: 0.8911 (p0) REVERT: A 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8951 (p0) REVERT: A 93 MET cc_start: 0.8710 (tpp) cc_final: 0.8324 (tpp) REVERT: BD 44 ASN cc_start: 0.9259 (m-40) cc_final: 0.8799 (t0) REVERT: BE 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8876 (p0) REVERT: BF 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8814 (p0) REVERT: BG 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8900 (p0) REVERT: BG 93 MET cc_start: 0.8986 (tpp) cc_final: 0.8780 (tpp) REVERT: BH 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8757 (p0) REVERT: BJ 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8812 (p0) REVERT: BK 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8720 (p0) REVERT: BL 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8792 (p0) REVERT: BM 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8875 (p0) REVERT: BO 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8875 (p0) REVERT: BP 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8880 (p0) REVERT: BQ 5 THR cc_start: 0.7885 (p) cc_final: 0.7609 (p) REVERT: BQ 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8852 (p0) REVERT: BS 44 ASN cc_start: 0.8995 (m-40) cc_final: 0.8743 (p0) REVERT: BS 93 MET cc_start: 0.9026 (tpp) cc_final: 0.8723 (tpp) REVERT: BT 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8971 (p0) REVERT: BU 44 ASN cc_start: 0.9202 (m-40) cc_final: 0.8910 (p0) REVERT: BU 95 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8320 (mmmt) REVERT: BV 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8749 (t0) REVERT: BW 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8864 (p0) REVERT: BY 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8881 (p0) REVERT: BZ 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8846 (p0) REVERT: B1 44 ASN cc_start: 0.9160 (m-40) cc_final: 0.8917 (p0) REVERT: B3 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8843 (p0) REVERT: B4 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8828 (p0) REVERT: B5 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8770 (p0) REVERT: B6 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8876 (p0) REVERT: B7 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8868 (p0) REVERT: B8 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8629 (t0) REVERT: B9 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8903 (p0) REVERT: CA 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8697 (t0) REVERT: CB 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8846 (p0) REVERT: CB 93 MET cc_start: 0.8842 (tpp) cc_final: 0.8523 (tpp) REVERT: CC 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8893 (p0) REVERT: CD 5 THR cc_start: 0.6983 (t) cc_final: 0.5913 (t) REVERT: CD 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8716 (p0) REVERT: CD 95 LYS cc_start: 0.8823 (mmtt) cc_final: 0.8530 (mmtt) REVERT: CE 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8879 (p0) REVERT: CF 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8861 (p0) REVERT: CG 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8926 (p0) REVERT: CH 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8791 (p0) REVERT: CI 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8766 (t0) REVERT: CJ 44 ASN cc_start: 0.9131 (m-40) cc_final: 0.8839 (p0) REVERT: CK 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8879 (p0) REVERT: CK 62 MET cc_start: 0.8912 (mmm) cc_final: 0.8703 (mmm) REVERT: CL 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8733 (p0) REVERT: CM 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8914 (p0) REVERT: CN 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8877 (p0) REVERT: CO 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8837 (p0) REVERT: CP 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8871 (p0) REVERT: CQ 44 ASN cc_start: 0.9237 (m-40) cc_final: 0.8866 (p0) REVERT: CR 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8817 (p0) REVERT: CS 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8813 (p0) REVERT: CT 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8861 (p0) REVERT: CU 93 MET cc_start: 0.9105 (tpp) cc_final: 0.8391 (tpp) REVERT: CV 5 THR cc_start: 0.8018 (p) cc_final: 0.7714 (p) REVERT: CV 44 ASN cc_start: 0.9222 (m-40) cc_final: 0.8954 (p0) REVERT: CW 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8871 (p0) REVERT: CY 5 THR cc_start: 0.7652 (p) cc_final: 0.7353 (p) REVERT: CY 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8827 (p0) REVERT: CZ 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8936 (p0) REVERT: C1 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8900 (p0) REVERT: C2 93 MET cc_start: 0.9047 (mmm) cc_final: 0.8759 (tmm) REVERT: C3 44 ASN cc_start: 0.9013 (m-40) cc_final: 0.8776 (p0) REVERT: C4 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8793 (p0) REVERT: C5 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8845 (p0) REVERT: C6 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8888 (p0) REVERT: C7 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8828 (p0) REVERT: C7 93 MET cc_start: 0.8785 (tpp) cc_final: 0.8497 (tpp) REVERT: C8 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8832 (p0) REVERT: C9 44 ASN cc_start: 0.9170 (m-40) cc_final: 0.8874 (p0) REVERT: DA 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8761 (p0) REVERT: DC 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8696 (t0) REVERT: DC 95 LYS cc_start: 0.8776 (mmpt) cc_final: 0.8292 (mmpt) REVERT: DD 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8876 (p0) REVERT: DE 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8800 (p0) REVERT: DE 83 LEU cc_start: 0.9362 (mm) cc_final: 0.9111 (mm) REVERT: DF 44 ASN cc_start: 0.9207 (m-40) cc_final: 0.8771 (t0) REVERT: DG 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8888 (p0) REVERT: DI 5 THR cc_start: 0.8027 (p) cc_final: 0.7706 (p) REVERT: DJ 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8903 (p0) REVERT: DK 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8722 (t0) REVERT: DL 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8821 (p0) REVERT: DN 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8894 (p0) REVERT: DO 44 ASN cc_start: 0.9034 (m-40) cc_final: 0.8774 (p0) REVERT: DP 5 THR cc_start: 0.7898 (p) cc_final: 0.7619 (p) REVERT: DQ 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8882 (p0) REVERT: DR 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8936 (p0) REVERT: DS 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8664 (t0) REVERT: DT 44 ASN cc_start: 0.9166 (m-40) cc_final: 0.8911 (p0) REVERT: DV 5 THR cc_start: 0.8039 (p) cc_final: 0.7778 (t) REVERT: DV 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8813 (p0) REVERT: DX 44 ASN cc_start: 0.9239 (m-40) cc_final: 0.8718 (t0) REVERT: D0 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8953 (p0) REVERT: D1 44 ASN cc_start: 0.9050 (m-40) cc_final: 0.8823 (p0) REVERT: D1 95 LYS cc_start: 0.8641 (mmmt) cc_final: 0.8406 (mmmt) REVERT: D2 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8900 (p0) REVERT: D2 95 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8461 (mmmt) outliers start: 2 outliers final: 0 residues processed: 2471 average time/residue: 1.1411 time to fit residues: 4991.4699 Evaluate side-chains 1965 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1965 time to evaluate : 10.847 ------------------------------------------------------------------------------- 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: 10.0000 chunk 1566 optimal weight: 7.9990 chunk 343 optimal weight: 1.9990 chunk 1021 optimal weight: 0.0040 chunk 429 optimal weight: 0.0570 chunk 1741 optimal weight: 2.9990 chunk 1445 optimal weight: 6.9990 chunk 806 optimal weight: 6.9990 chunk 144 optimal weight: 6.9990 chunk 576 optimal weight: 9.9990 chunk 914 optimal weight: 8.9990 overall best weight: 2.4116 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN E 60 ASN J 56 HIS K 56 HIS K 60 ASN M 56 HIS N 60 ASN O 56 HIS S 56 HIS W 56 HIS 0 56 HIS 1 60 ASN 2 56 HIS 3 56 HIS 6 60 ASN 7 56 HIS 8 60 ASN b 56 HIS c 60 ASN h 56 HIS h 60 ASN i 56 HIS k 56 HIS n 56 HIS o 56 HIS p 56 HIS v 56 HIS w 56 HIS x 56 HIS y 56 HIS AB 56 HIS AE 60 ASN AG 60 ASN AK 56 HIS AP 56 HIS AQ 56 HIS AR 56 HIS AS 56 HIS AT 56 HIS AV 60 ASN AY 60 ASN AZ 56 HIS A0 56 HIS A0 60 ASN A1 56 HIS A2 60 ASN A4 56 HIS A5 60 ASN A6 56 HIS A7 56 HIS A8 60 ASN BB 56 HIS BF 60 ASN BH 60 ASN BI 56 HIS BI 60 ASN BJ 60 ASN BK 56 HIS BM 56 HIS BN 60 ASN BO 56 HIS BV 56 HIS BW 60 ASN BX 56 HIS BY 60 ASN B0 60 ASN B1 60 ASN B2 60 ASN B3 56 HIS B7 60 ASN B8 56 HIS CA 60 ASN CB 60 ASN CC 56 HIS CC 60 ASN CD 56 HIS CD 60 ASN CE 60 ASN CF 56 HIS CG 60 ASN CH 56 HIS CI 56 HIS CJ 56 HIS CM 56 HIS CN 56 HIS CQ 56 HIS CR 56 HIS CR 60 ASN CT 56 HIS C4 60 ASN DC 60 ASN DF 56 HIS DH 56 HIS DH 60 ASN DI 56 HIS DJ 60 ASN DL 56 HIS DM 60 ASN DP 60 ASN DR 56 HIS DS 56 HIS DU 56 HIS DW 60 ASN D0 56 HIS D0 60 ASN Total number of N/Q/H flips: 105 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.2817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 140200 Z= 0.228 Angle : 0.689 9.787 191800 Z= 0.348 Chirality : 0.046 0.153 25200 Planarity : 0.006 0.051 23000 Dihedral : 3.924 18.459 19000 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.88 % Favored : 95.12 % Rotamer: Outliers : 0.00 % Allowed : 4.85 % Favored : 95.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.21 (0.06), residues: 18400 helix: 3.17 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.37 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISAR 56 PHE 0.027 0.002 PHECL 68 TYR 0.008 0.001 TYRCS 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 2350 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2350 time to evaluate : 11.007 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8835 (p0) REVERT: B 95 LYS cc_start: 0.8758 (mmtt) cc_final: 0.8021 (tmtt) REVERT: C 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8828 (p0) REVERT: C 95 LYS cc_start: 0.8663 (mmtt) cc_final: 0.7929 (tmtt) REVERT: D 44 ASN cc_start: 0.9187 (m-40) cc_final: 0.8801 (p0) REVERT: D 95 LYS cc_start: 0.8565 (mmtt) cc_final: 0.7729 (tmtt) REVERT: E 44 ASN cc_start: 0.9199 (m-40) cc_final: 0.8870 (p0) REVERT: E 95 LYS cc_start: 0.8612 (mmtt) cc_final: 0.7976 (tmtt) REVERT: F 44 ASN cc_start: 0.9038 (m-40) cc_final: 0.8736 (p0) REVERT: F 95 LYS cc_start: 0.8777 (mmtt) cc_final: 0.7930 (tmtt) REVERT: G 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8877 (p0) REVERT: G 95 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8073 (tmtt) REVERT: H 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8843 (p0) REVERT: H 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.7810 (tmtt) REVERT: I 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8760 (p0) REVERT: J 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8814 (p0) REVERT: K 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8510 (p0) REVERT: L 5 THR cc_start: 0.8112 (p) cc_final: 0.7673 (t) REVERT: L 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8751 (p0) REVERT: M 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8832 (p0) REVERT: M 94 GLU cc_start: 0.8107 (pm20) cc_final: 0.7837 (pm20) REVERT: N 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8780 (p0) REVERT: N 95 LYS cc_start: 0.8579 (mmmt) cc_final: 0.8327 (mmmt) REVERT: O 44 ASN cc_start: 0.8996 (m-40) cc_final: 0.8714 (p0) REVERT: O 62 MET cc_start: 0.8782 (mmp) cc_final: 0.8581 (mmm) REVERT: O 93 MET cc_start: 0.8874 (tpp) cc_final: 0.8664 (tpp) REVERT: P 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8823 (p0) REVERT: Q 44 ASN cc_start: 0.9166 (m-40) cc_final: 0.8834 (p0) REVERT: R 44 ASN cc_start: 0.9053 (m-40) cc_final: 0.8727 (p0) REVERT: S 44 ASN cc_start: 0.9038 (m-40) cc_final: 0.8691 (t0) REVERT: T 44 ASN cc_start: 0.9068 (m-40) cc_final: 0.8770 (p0) REVERT: U 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8749 (p0) REVERT: V 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8882 (p0) REVERT: W 44 ASN cc_start: 0.9012 (m-40) cc_final: 0.8789 (p0) REVERT: W 95 LYS cc_start: 0.8597 (mmmt) cc_final: 0.8382 (mptt) REVERT: X 44 ASN cc_start: 0.9039 (m-40) cc_final: 0.8725 (p0) REVERT: Y 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8915 (p0) REVERT: Z 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8862 (p0) REVERT: 0 44 ASN cc_start: 0.9262 (m-40) cc_final: 0.8963 (p0) REVERT: 1 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8855 (p0) REVERT: 1 62 MET cc_start: 0.8903 (mmp) cc_final: 0.8650 (mmp) REVERT: 1 95 LYS cc_start: 0.8673 (mmmt) cc_final: 0.8460 (mmmt) REVERT: 2 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8813 (p0) REVERT: 3 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8823 (p0) REVERT: 4 44 ASN cc_start: 0.9203 (m-40) cc_final: 0.8832 (p0) REVERT: 5 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8663 (p0) REVERT: 5 95 LYS cc_start: 0.8670 (mmmt) cc_final: 0.8195 (mmmt) REVERT: 6 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8772 (p0) REVERT: 6 95 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8378 (mmmt) REVERT: 7 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8843 (p0) REVERT: 8 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8883 (p0) REVERT: 9 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8791 (p0) REVERT: 9 95 LYS cc_start: 0.8658 (mmmt) cc_final: 0.8440 (mmmt) REVERT: a 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8845 (p0) REVERT: b 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8848 (p0) REVERT: c 44 ASN cc_start: 0.9131 (m-40) cc_final: 0.8794 (p0) REVERT: d 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8857 (p0) REVERT: e 44 ASN cc_start: 0.9035 (m-40) cc_final: 0.8795 (p0) REVERT: e 95 LYS cc_start: 0.8718 (mmmt) cc_final: 0.7974 (mmmt) REVERT: f 8 PHE cc_start: 0.7287 (t80) cc_final: 0.7057 (t80) REVERT: f 44 ASN cc_start: 0.9146 (m-40) cc_final: 0.8661 (t0) REVERT: g 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8890 (p0) REVERT: g 95 LYS cc_start: 0.8650 (mmmt) cc_final: 0.8377 (mmmt) REVERT: h 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8855 (p0) REVERT: i 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8826 (p0) REVERT: j 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8764 (p0) REVERT: k 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8802 (p0) REVERT: l 44 ASN cc_start: 0.9133 (m-40) cc_final: 0.8845 (p0) REVERT: m 44 ASN cc_start: 0.9177 (m-40) cc_final: 0.8858 (p0) REVERT: n 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8868 (p0) REVERT: o 44 ASN cc_start: 0.9024 (m-40) cc_final: 0.8762 (p0) REVERT: p 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8881 (p0) REVERT: q 44 ASN cc_start: 0.9098 (m-40) cc_final: 0.8753 (p0) REVERT: r 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8804 (p0) REVERT: s 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8854 (p0) REVERT: t 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8828 (p0) REVERT: t 93 MET cc_start: 0.9047 (tpp) cc_final: 0.8756 (tpp) REVERT: u 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8850 (p0) REVERT: u 94 GLU cc_start: 0.8093 (pm20) cc_final: 0.7794 (pm20) REVERT: u 95 LYS cc_start: 0.8566 (mmpt) cc_final: 0.8289 (mmpt) REVERT: v 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8791 (p0) REVERT: w 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8825 (p0) REVERT: x 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8798 (p0) REVERT: x 62 MET cc_start: 0.8756 (mmm) cc_final: 0.8500 (mmm) REVERT: y 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8910 (p0) REVERT: z 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8838 (p0) REVERT: AA 44 ASN cc_start: 0.9202 (m-40) cc_final: 0.8805 (p0) REVERT: AB 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8923 (p0) REVERT: AB 62 MET cc_start: 0.8884 (mmm) cc_final: 0.8638 (mmm) REVERT: AC 44 ASN cc_start: 0.9214 (m-40) cc_final: 0.8924 (p0) REVERT: AC 93 MET cc_start: 0.8999 (tpp) cc_final: 0.8702 (tpp) REVERT: AD 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8925 (p0) REVERT: AE 8 PHE cc_start: 0.7318 (t80) cc_final: 0.7089 (t80) REVERT: AE 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8816 (p0) REVERT: AF 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8865 (p0) REVERT: AG 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8797 (p0) REVERT: AH 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8765 (p0) REVERT: AH 93 MET cc_start: 0.8922 (tpp) cc_final: 0.8581 (tpp) REVERT: AI 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8802 (p0) REVERT: AJ 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8600 (p0) REVERT: AK 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8832 (p0) REVERT: AL 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8875 (p0) REVERT: AM 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8892 (p0) REVERT: AN 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8912 (p0) REVERT: AO 44 ASN cc_start: 0.9199 (m-40) cc_final: 0.8816 (p0) REVERT: AP 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8680 (t0) REVERT: AQ 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8752 (p0) REVERT: AR 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8775 (p0) REVERT: AS 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8782 (p0) REVERT: AT 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8851 (p0) REVERT: AU 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8817 (p0) REVERT: AV 44 ASN cc_start: 0.9059 (m-40) cc_final: 0.8857 (p0) REVERT: AW 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8748 (p0) REVERT: AX 44 ASN cc_start: 0.9189 (m-40) cc_final: 0.8860 (p0) REVERT: AY 44 ASN cc_start: 0.9192 (m-40) cc_final: 0.8878 (p0) REVERT: AZ 93 MET cc_start: 0.9007 (tpp) cc_final: 0.8748 (tpp) REVERT: A0 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8890 (p0) REVERT: A1 44 ASN cc_start: 0.9045 (m-40) cc_final: 0.8655 (t0) REVERT: A2 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8844 (p0) REVERT: A3 44 ASN cc_start: 0.9181 (m-40) cc_final: 0.8820 (p0) REVERT: A4 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8736 (p0) REVERT: A5 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8833 (p0) REVERT: A5 93 MET cc_start: 0.9018 (tpp) cc_final: 0.8810 (tpp) REVERT: A7 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8859 (p0) REVERT: A8 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8781 (p0) REVERT: A9 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8778 (p0) REVERT: BA 44 ASN cc_start: 0.9216 (m-40) cc_final: 0.8916 (p0) REVERT: BB 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8780 (p0) REVERT: BC 44 ASN cc_start: 0.9240 (m-40) cc_final: 0.8926 (p0) REVERT: A 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8938 (p0) REVERT: A 93 MET cc_start: 0.8623 (tpp) cc_final: 0.8226 (tpp) REVERT: A 95 LYS cc_start: 0.8635 (mmmt) cc_final: 0.8359 (mmmt) REVERT: BD 44 ASN cc_start: 0.9252 (m-40) cc_final: 0.8812 (t0) REVERT: BE 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8867 (p0) REVERT: BF 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8810 (p0) REVERT: BG 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8858 (p0) REVERT: BH 44 ASN cc_start: 0.9076 (m-40) cc_final: 0.8770 (p0) REVERT: BI 44 ASN cc_start: 0.9045 (m-40) cc_final: 0.8803 (p0) REVERT: BJ 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8789 (p0) REVERT: BK 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8722 (p0) REVERT: BL 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8769 (p0) REVERT: BM 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8866 (p0) REVERT: BM 95 LYS cc_start: 0.8714 (mmmt) cc_final: 0.8499 (mmmt) REVERT: BO 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8849 (p0) REVERT: BP 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8866 (p0) REVERT: BQ 5 THR cc_start: 0.7855 (p) cc_final: 0.7265 (t) REVERT: BQ 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8856 (p0) REVERT: BQ 95 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8238 (mmmt) REVERT: BS 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8835 (p0) REVERT: BT 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8973 (p0) REVERT: BU 44 ASN cc_start: 0.9204 (m-40) cc_final: 0.8913 (p0) REVERT: BU 95 LYS cc_start: 0.8762 (mmmt) cc_final: 0.8542 (mptt) REVERT: BV 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8754 (t0) REVERT: BW 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8797 (p0) REVERT: BW 62 MET cc_start: 0.8999 (mmm) cc_final: 0.8789 (mmm) REVERT: BY 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8870 (p0) REVERT: BZ 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8874 (p0) REVERT: B0 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8916 (p0) REVERT: B1 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8860 (p0) REVERT: B2 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8841 (p0) REVERT: B3 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8825 (p0) REVERT: B3 95 LYS cc_start: 0.8494 (mmmt) cc_final: 0.8183 (mmmt) REVERT: B4 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8878 (p0) REVERT: B4 95 LYS cc_start: 0.8730 (mmmt) cc_final: 0.8373 (mmmt) REVERT: B5 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8816 (p0) REVERT: B6 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8870 (p0) REVERT: B7 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8912 (p0) REVERT: B8 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8643 (t0) REVERT: B9 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8900 (p0) REVERT: CA 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8708 (t0) REVERT: CB 44 ASN cc_start: 0.9075 (m-40) cc_final: 0.8838 (p0) REVERT: CB 93 MET cc_start: 0.8742 (tpp) cc_final: 0.8468 (tpp) REVERT: CD 44 ASN cc_start: 0.9059 (m-40) cc_final: 0.8717 (p0) REVERT: CE 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8876 (p0) REVERT: CF 44 ASN cc_start: 0.9181 (m-40) cc_final: 0.8874 (p0) REVERT: CG 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8916 (p0) REVERT: CH 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8772 (p0) REVERT: CI 44 ASN cc_start: 0.9196 (m-40) cc_final: 0.8770 (t0) REVERT: CJ 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8834 (p0) REVERT: CK 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8854 (p0) REVERT: CK 62 MET cc_start: 0.8885 (mmm) cc_final: 0.8657 (mmm) REVERT: CK 95 LYS cc_start: 0.8499 (mmmt) cc_final: 0.8225 (mmmt) REVERT: CL 44 ASN cc_start: 0.9083 (m-40) cc_final: 0.8716 (p0) REVERT: CM 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8893 (p0) REVERT: CN 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8874 (p0) REVERT: CO 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8831 (p0) REVERT: CP 34 PHE cc_start: 0.8846 (t80) cc_final: 0.8631 (t80) REVERT: CP 44 ASN cc_start: 0.9198 (m-40) cc_final: 0.8890 (p0) REVERT: CQ 44 ASN cc_start: 0.9261 (m-40) cc_final: 0.8894 (p0) REVERT: CR 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8828 (p0) REVERT: CS 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8804 (p0) REVERT: CT 44 ASN cc_start: 0.9194 (m-40) cc_final: 0.8832 (p0) REVERT: CV 5 THR cc_start: 0.8024 (p) cc_final: 0.7468 (t) REVERT: CV 44 ASN cc_start: 0.9210 (m-40) cc_final: 0.8950 (p0) REVERT: CW 44 ASN cc_start: 0.9137 (m-40) cc_final: 0.8848 (p0) REVERT: CX 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8921 (p0) REVERT: CY 5 THR cc_start: 0.7785 (p) cc_final: 0.7539 (p) REVERT: CY 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8825 (p0) REVERT: CZ 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8916 (p0) REVERT: C0 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8875 (p0) REVERT: C1 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8912 (p0) REVERT: C2 44 ASN cc_start: 0.9218 (m-40) cc_final: 0.8895 (p0) REVERT: C3 44 ASN cc_start: 0.9005 (m-40) cc_final: 0.8767 (p0) REVERT: C4 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8866 (p0) REVERT: C5 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8857 (p0) REVERT: C6 44 ASN cc_start: 0.9146 (m-40) cc_final: 0.8876 (p0) REVERT: C7 44 ASN cc_start: 0.9114 (m-40) cc_final: 0.8821 (p0) REVERT: C7 93 MET cc_start: 0.8773 (tpp) cc_final: 0.8540 (tpp) REVERT: C8 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8838 (p0) REVERT: C8 95 LYS cc_start: 0.8655 (mmmt) cc_final: 0.8379 (mmmt) REVERT: C9 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8883 (p0) REVERT: DA 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8768 (p0) REVERT: DC 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8724 (t0) REVERT: DD 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8887 (p0) REVERT: DE 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8796 (p0) REVERT: DF 5 THR cc_start: 0.8350 (p) cc_final: 0.8022 (t) REVERT: DF 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8796 (t0) REVERT: DG 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8866 (p0) REVERT: DH 44 ASN cc_start: 0.9146 (m-40) cc_final: 0.8853 (p0) REVERT: DH 62 MET cc_start: 0.8980 (mmm) cc_final: 0.8734 (mtm) REVERT: DI 5 THR cc_start: 0.8063 (p) cc_final: 0.7585 (t) REVERT: DI 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8962 (p0) REVERT: DJ 44 ASN cc_start: 0.9208 (m-40) cc_final: 0.8901 (p0) REVERT: DK 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8746 (t0) REVERT: DL 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8793 (p0) REVERT: DM 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8887 (p0) REVERT: DN 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8890 (p0) REVERT: DO 44 ASN cc_start: 0.9022 (m-40) cc_final: 0.8741 (p0) REVERT: DP 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8929 (p0) REVERT: DQ 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8859 (p0) REVERT: DR 44 ASN cc_start: 0.9230 (m-40) cc_final: 0.8946 (p0) REVERT: DS 44 ASN cc_start: 0.9160 (m-40) cc_final: 0.8705 (t0) REVERT: DT 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8912 (p0) REVERT: DT 94 GLU cc_start: 0.8007 (pm20) cc_final: 0.7783 (pm20) REVERT: DV 5 THR cc_start: 0.8048 (p) cc_final: 0.7771 (t) REVERT: DV 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8822 (p0) REVERT: DW 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8859 (p0) REVERT: DX 44 ASN cc_start: 0.9275 (m-40) cc_final: 0.8770 (t0) REVERT: D0 44 ASN cc_start: 0.9173 (m-40) cc_final: 0.8973 (p0) REVERT: D1 95 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8414 (mptt) REVERT: D2 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8915 (p0) REVERT: D2 95 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8494 (mmtt) outliers start: 0 outliers final: 0 residues processed: 2350 average time/residue: 1.1287 time to fit residues: 4646.7899 Evaluate side-chains 1968 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1968 time to evaluate : 10.837 ------------------------------------------------------------------------------- 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: 9.9990 chunk 196 optimal weight: 7.9990 chunk 992 optimal weight: 3.9990 chunk 1271 optimal weight: 5.9990 chunk 985 optimal weight: 50.0000 chunk 1466 optimal weight: 0.9980 chunk 972 optimal weight: 0.0010 chunk 1734 optimal weight: 6.9990 chunk 1085 optimal weight: 5.9990 chunk 1057 optimal weight: 0.8980 chunk 800 optimal weight: 7.9990 overall best weight: 2.3790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS E 56 HIS H 60 ASN J 60 ASN K 60 ASN M 60 ASN N 56 HIS N 60 ASN O 60 ASN Q 60 ASN R 60 ASN W 60 ASN 2 60 ASN 3 60 ASN 5 60 ASN b 60 ASN c 56 HIS c 60 ASN h 60 ASN i 60 ASN n 60 ASN o 60 ASN w 60 ASN y 60 ASN z 60 ASN AA 60 ASN AB 60 ASN AE 56 HIS AI 60 ASN AQ 60 ASN AS 60 ASN AT 60 ASN A0 60 ASN A1 60 ASN A3 60 ASN A4 60 ASN A6 60 ASN A7 60 ASN BB 60 ASN A 60 ASN BI 60 ASN BJ 56 HIS BJ 60 ASN BK 60 ASN BM 60 ASN BN 56 HIS BN 60 ASN BO 60 ASN BS 60 ASN BX 60 ASN B0 56 HIS B0 60 ASN B1 56 HIS B3 56 HIS B3 60 ASN B8 60 ASN B9 60 ASN CC 60 ASN CF 60 ASN CH 60 ASN CI 60 ASN CK 60 ASN CM 60 ASN CN 60 ASN CP 60 ASN CQ 60 ASN CR 60 ASN CT 60 ASN CU 60 ASN C6 60 ASN C7 60 ASN C8 56 HIS C8 60 ASN DC 56 HIS DC 60 ASN DF 60 ASN DH 60 ASN DI 60 ASN DR 60 ASN DU 60 ASN D0 60 ASN Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8680 moved from start: 0.2951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 140200 Z= 0.229 Angle : 0.704 9.500 191800 Z= 0.353 Chirality : 0.046 0.201 25200 Planarity : 0.006 0.051 23000 Dihedral : 3.969 19.007 19000 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.95 % Favored : 94.05 % Rotamer: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % 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: 3.20 (0.06), residues: 18400 helix: 3.18 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.50 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISDL 56 PHE 0.027 0.002 PHEBT 68 TYR 0.007 0.001 TYRDN 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 2365 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2365 time to evaluate : 11.046 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8854 (p0) REVERT: B 95 LYS cc_start: 0.8715 (mmtt) cc_final: 0.7968 (tmtt) REVERT: C 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8830 (p0) REVERT: C 95 LYS cc_start: 0.8673 (mmtt) cc_final: 0.7885 (tmtt) REVERT: D 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8792 (p0) REVERT: D 95 LYS cc_start: 0.8496 (mmtt) cc_final: 0.7698 (tmtt) REVERT: E 44 ASN cc_start: 0.9193 (m-40) cc_final: 0.8860 (p0) REVERT: E 95 LYS cc_start: 0.8545 (mmtt) cc_final: 0.7897 (tmtt) REVERT: F 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8738 (p0) REVERT: F 95 LYS cc_start: 0.8746 (mmtt) cc_final: 0.7893 (tmtt) REVERT: G 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8845 (p0) REVERT: G 95 LYS cc_start: 0.8541 (mmtt) cc_final: 0.7981 (tmtt) REVERT: H 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8834 (p0) REVERT: H 95 LYS cc_start: 0.8647 (mmtt) cc_final: 0.7790 (tmtt) REVERT: I 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8790 (p0) REVERT: J 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8860 (p0) REVERT: K 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8535 (p0) REVERT: L 5 THR cc_start: 0.8107 (p) cc_final: 0.7771 (t) REVERT: L 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8757 (p0) REVERT: M 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8762 (p0) REVERT: N 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8852 (p0) REVERT: O 44 ASN cc_start: 0.9040 (m-40) cc_final: 0.8740 (p0) REVERT: P 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8832 (p0) REVERT: Q 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8811 (p0) REVERT: R 44 ASN cc_start: 0.9041 (m-40) cc_final: 0.8712 (p0) REVERT: S 44 ASN cc_start: 0.9044 (m-40) cc_final: 0.8726 (t0) REVERT: T 44 ASN cc_start: 0.9047 (m-40) cc_final: 0.8761 (p0) REVERT: T 95 LYS cc_start: 0.8687 (mmmt) cc_final: 0.8472 (mmmt) REVERT: U 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8775 (p0) REVERT: V 44 ASN cc_start: 0.9161 (m-40) cc_final: 0.8864 (p0) REVERT: W 44 ASN cc_start: 0.9033 (m-40) cc_final: 0.8823 (p0) REVERT: W 95 LYS cc_start: 0.8595 (mmmt) cc_final: 0.8297 (mptt) REVERT: X 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8724 (p0) REVERT: Y 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8902 (p0) REVERT: Z 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8845 (p0) REVERT: 0 8 PHE cc_start: 0.7250 (t80) cc_final: 0.7047 (t80) REVERT: 0 44 ASN cc_start: 0.9255 (m-40) cc_final: 0.8974 (p0) REVERT: 1 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8854 (p0) REVERT: 1 62 MET cc_start: 0.8953 (mmp) cc_final: 0.8743 (mmp) REVERT: 2 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8811 (p0) REVERT: 3 44 ASN cc_start: 0.9076 (m-40) cc_final: 0.8816 (p0) REVERT: 4 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8835 (p0) REVERT: 5 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8657 (p0) REVERT: 5 95 LYS cc_start: 0.8667 (mmmt) cc_final: 0.8206 (mmmt) REVERT: 6 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8796 (p0) REVERT: 7 44 ASN cc_start: 0.9049 (m-40) cc_final: 0.8822 (p0) REVERT: 8 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8883 (p0) REVERT: 9 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8772 (p0) REVERT: a 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8848 (p0) REVERT: b 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8854 (p0) REVERT: c 44 ASN cc_start: 0.9192 (m-40) cc_final: 0.8835 (p0) REVERT: d 44 ASN cc_start: 0.9204 (m-40) cc_final: 0.8878 (p0) REVERT: e 44 ASN cc_start: 0.9027 (m-40) cc_final: 0.8790 (p0) REVERT: e 94 GLU cc_start: 0.8350 (pm20) cc_final: 0.8035 (pm20) REVERT: e 95 LYS cc_start: 0.8715 (mmmt) cc_final: 0.8014 (mmmt) REVERT: f 8 PHE cc_start: 0.7457 (t80) cc_final: 0.7251 (t80) REVERT: f 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8668 (t0) REVERT: f 95 LYS cc_start: 0.8672 (mmpt) cc_final: 0.8463 (mmmt) REVERT: g 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8859 (p0) REVERT: h 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8827 (p0) REVERT: i 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8847 (p0) REVERT: j 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8743 (p0) REVERT: k 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8715 (p0) REVERT: l 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8843 (p0) REVERT: m 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8866 (p0) REVERT: n 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8867 (p0) REVERT: o 44 ASN cc_start: 0.9008 (m-40) cc_final: 0.8758 (p0) REVERT: p 44 ASN cc_start: 0.9214 (m-40) cc_final: 0.8908 (p0) REVERT: q 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8733 (p0) REVERT: r 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8778 (p0) REVERT: r 95 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8217 (mmmt) REVERT: s 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8839 (p0) REVERT: t 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8821 (p0) REVERT: t 93 MET cc_start: 0.8991 (tpp) cc_final: 0.8720 (tpp) REVERT: u 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8853 (p0) REVERT: u 95 LYS cc_start: 0.8593 (mmpt) cc_final: 0.8323 (mmpt) REVERT: v 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8809 (p0) REVERT: v 93 MET cc_start: 0.9126 (tpp) cc_final: 0.8914 (tpp) REVERT: w 44 ASN cc_start: 0.9160 (m-40) cc_final: 0.8812 (p0) REVERT: w 95 LYS cc_start: 0.8622 (mmpt) cc_final: 0.8364 (mmmt) REVERT: x 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8801 (p0) REVERT: y 44 ASN cc_start: 0.9205 (m-40) cc_final: 0.8886 (p0) REVERT: z 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8831 (p0) REVERT: AA 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8815 (p0) REVERT: AB 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8922 (p0) REVERT: AB 62 MET cc_start: 0.8891 (mmm) cc_final: 0.8647 (mmm) REVERT: AC 44 ASN cc_start: 0.9203 (m-40) cc_final: 0.8933 (p0) REVERT: AC 93 MET cc_start: 0.8940 (tpp) cc_final: 0.8649 (tpp) REVERT: AD 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8923 (p0) REVERT: AE 8 PHE cc_start: 0.7316 (t80) cc_final: 0.7007 (t80) REVERT: AE 44 ASN cc_start: 0.9082 (m-40) cc_final: 0.8814 (p0) REVERT: AF 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8881 (p0) REVERT: AG 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8809 (p0) REVERT: AH 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8774 (p0) REVERT: AI 44 ASN cc_start: 0.9113 (m-40) cc_final: 0.8817 (p0) REVERT: AJ 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8600 (p0) REVERT: AK 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8835 (p0) REVERT: AL 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8881 (p0) REVERT: AM 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8893 (p0) REVERT: AN 44 ASN cc_start: 0.9199 (m-40) cc_final: 0.8920 (p0) REVERT: AO 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8776 (p0) REVERT: AP 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8684 (t0) REVERT: AQ 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8746 (p0) REVERT: AR 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8781 (p0) REVERT: AS 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8801 (p0) REVERT: AT 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8850 (p0) REVERT: AU 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8765 (p0) REVERT: AV 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8764 (p0) REVERT: AW 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8767 (p0) REVERT: AX 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8891 (p0) REVERT: AX 95 LYS cc_start: 0.8448 (mmmt) cc_final: 0.8195 (mmmt) REVERT: AY 44 ASN cc_start: 0.9190 (m-40) cc_final: 0.8878 (p0) REVERT: AZ 93 MET cc_start: 0.8928 (tpp) cc_final: 0.8621 (tpp) REVERT: A0 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8890 (p0) REVERT: A0 95 LYS cc_start: 0.8551 (mmpt) cc_final: 0.8264 (mmmt) REVERT: A1 44 ASN cc_start: 0.9075 (m-40) cc_final: 0.8732 (t0) REVERT: A2 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8848 (p0) REVERT: A3 44 ASN cc_start: 0.9160 (m-40) cc_final: 0.8799 (p0) REVERT: A3 95 LYS cc_start: 0.8651 (mmmt) cc_final: 0.8397 (mmmt) REVERT: A4 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8732 (p0) REVERT: A5 44 ASN cc_start: 0.9049 (m-40) cc_final: 0.8847 (p0) REVERT: A7 44 ASN cc_start: 0.9114 (m-40) cc_final: 0.8832 (p0) REVERT: A8 34 PHE cc_start: 0.8705 (t80) cc_final: 0.8410 (t80) REVERT: A8 44 ASN cc_start: 0.9032 (m-40) cc_final: 0.8770 (p0) REVERT: A9 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8786 (t0) REVERT: BA 44 ASN cc_start: 0.9186 (m-40) cc_final: 0.8910 (p0) REVERT: BB 44 ASN cc_start: 0.9042 (m-40) cc_final: 0.8772 (p0) REVERT: BC 44 ASN cc_start: 0.9233 (m-40) cc_final: 0.8857 (p0) REVERT: A 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8925 (p0) REVERT: A 93 MET cc_start: 0.8626 (tpp) cc_final: 0.8221 (tpp) REVERT: BD 34 PHE cc_start: 0.8785 (t80) cc_final: 0.8533 (t80) REVERT: BD 44 ASN cc_start: 0.9247 (m-40) cc_final: 0.8821 (t0) REVERT: BE 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8842 (p0) REVERT: BF 44 ASN cc_start: 0.9050 (m-40) cc_final: 0.8828 (p0) REVERT: BG 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8855 (p0) REVERT: BH 44 ASN cc_start: 0.9067 (m-40) cc_final: 0.8747 (p0) REVERT: BH 95 LYS cc_start: 0.8522 (mmmt) cc_final: 0.8279 (mmmt) REVERT: BI 44 ASN cc_start: 0.9033 (m-40) cc_final: 0.8788 (p0) REVERT: BJ 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8810 (p0) REVERT: BK 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8727 (p0) REVERT: BL 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8775 (p0) REVERT: BL 93 MET cc_start: 0.8945 (tpp) cc_final: 0.8745 (tpp) REVERT: BM 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8863 (p0) REVERT: BN 44 ASN cc_start: 0.9224 (m-40) cc_final: 0.8977 (p0) REVERT: BN 62 MET cc_start: 0.8883 (mmm) cc_final: 0.8590 (mtm) REVERT: BO 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8841 (p0) REVERT: BP 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8893 (p0) REVERT: BQ 5 THR cc_start: 0.7878 (p) cc_final: 0.7197 (t) REVERT: BQ 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8848 (p0) REVERT: BQ 95 LYS cc_start: 0.8697 (mmmt) cc_final: 0.8167 (mmmt) REVERT: BS 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8838 (p0) REVERT: BU 44 ASN cc_start: 0.9187 (m-40) cc_final: 0.8897 (p0) REVERT: BU 95 LYS cc_start: 0.8661 (mmmt) cc_final: 0.8409 (mptt) REVERT: BV 44 ASN cc_start: 0.9154 (m-40) cc_final: 0.8775 (t0) REVERT: BW 44 ASN cc_start: 0.9133 (m-40) cc_final: 0.8793 (p0) REVERT: BW 62 MET cc_start: 0.8994 (mmm) cc_final: 0.8787 (mmm) REVERT: BY 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8856 (p0) REVERT: BZ 34 PHE cc_start: 0.8778 (t80) cc_final: 0.8459 (t80) REVERT: BZ 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8883 (p0) REVERT: B0 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8911 (p0) REVERT: B1 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8835 (p0) REVERT: B2 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8819 (p0) REVERT: B3 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8810 (p0) REVERT: B4 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8858 (p0) REVERT: B4 95 LYS cc_start: 0.8687 (mmmt) cc_final: 0.8425 (mmmt) REVERT: B5 44 ASN cc_start: 0.9211 (m-40) cc_final: 0.8879 (p0) REVERT: B6 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8871 (p0) REVERT: B8 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8742 (t0) REVERT: B9 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8893 (p0) REVERT: CA 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8694 (t0) REVERT: CB 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8844 (p0) REVERT: CB 93 MET cc_start: 0.8707 (tpp) cc_final: 0.8487 (tpp) REVERT: CD 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8782 (p0) REVERT: CE 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8869 (p0) REVERT: CF 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8854 (p0) REVERT: CG 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8935 (p0) REVERT: CH 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8808 (p0) REVERT: CI 44 ASN cc_start: 0.9189 (m-40) cc_final: 0.8777 (t0) REVERT: CJ 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8770 (p0) REVERT: CK 44 ASN cc_start: 0.9161 (m-40) cc_final: 0.8853 (p0) REVERT: CK 62 MET cc_start: 0.8896 (mmm) cc_final: 0.8680 (mmm) REVERT: CL 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8763 (p0) REVERT: CM 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8870 (p0) REVERT: CN 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8851 (p0) REVERT: CO 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8825 (p0) REVERT: CP 34 PHE cc_start: 0.8872 (t80) cc_final: 0.8670 (t80) REVERT: CP 44 ASN cc_start: 0.9194 (m-40) cc_final: 0.8886 (p0) REVERT: CQ 44 ASN cc_start: 0.9256 (m-40) cc_final: 0.8914 (p0) REVERT: CR 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8812 (p0) REVERT: CS 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8804 (p0) REVERT: CT 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8828 (p0) REVERT: CV 5 THR cc_start: 0.7982 (p) cc_final: 0.7690 (t) REVERT: CV 44 ASN cc_start: 0.9194 (m-40) cc_final: 0.8930 (p0) REVERT: CW 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8849 (p0) REVERT: CX 44 ASN cc_start: 0.9165 (m-40) cc_final: 0.8882 (p0) REVERT: CX 95 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8439 (mmmt) REVERT: CY 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8822 (p0) REVERT: CZ 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8928 (p0) REVERT: C0 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8852 (p0) REVERT: C1 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8851 (p0) REVERT: C2 44 ASN cc_start: 0.9210 (m-40) cc_final: 0.8905 (p0) REVERT: C3 44 ASN cc_start: 0.9008 (m-40) cc_final: 0.8784 (p0) REVERT: C4 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8848 (p0) REVERT: C5 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8846 (p0) REVERT: C6 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8871 (p0) REVERT: C7 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8813 (p0) REVERT: C7 93 MET cc_start: 0.8730 (tpp) cc_final: 0.8482 (tpp) REVERT: C8 44 ASN cc_start: 0.9219 (m-40) cc_final: 0.8911 (p0) REVERT: C9 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8741 (p0) REVERT: DA 44 ASN cc_start: 0.9082 (m-40) cc_final: 0.8767 (p0) REVERT: DC 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8730 (t0) REVERT: DD 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8876 (p0) REVERT: DD 95 LYS cc_start: 0.8589 (mmtt) cc_final: 0.8361 (mmtt) REVERT: DE 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8784 (p0) REVERT: DF 5 THR cc_start: 0.8234 (p) cc_final: 0.8006 (t) REVERT: DF 44 ASN cc_start: 0.9188 (m-40) cc_final: 0.8806 (t0) REVERT: DG 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8888 (p0) REVERT: DH 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8846 (p0) REVERT: DH 62 MET cc_start: 0.9003 (mmm) cc_final: 0.8757 (mtm) REVERT: DI 5 THR cc_start: 0.8161 (p) cc_final: 0.7879 (t) REVERT: DI 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8948 (p0) REVERT: DJ 44 ASN cc_start: 0.9205 (m-40) cc_final: 0.8892 (p0) REVERT: DK 44 ASN cc_start: 0.9114 (m-40) cc_final: 0.8765 (t0) REVERT: DL 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8805 (p0) REVERT: DM 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8863 (p0) REVERT: DM 94 GLU cc_start: 0.7906 (pm20) cc_final: 0.7644 (pm20) REVERT: DM 95 LYS cc_start: 0.8549 (mmpt) cc_final: 0.8257 (mmpt) REVERT: DN 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8888 (p0) REVERT: DO 44 ASN cc_start: 0.9023 (m-40) cc_final: 0.8736 (p0) REVERT: DP 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8803 (t0) REVERT: DQ 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8827 (p0) REVERT: DR 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8944 (p0) REVERT: DS 44 ASN cc_start: 0.9192 (m-40) cc_final: 0.8811 (t0) REVERT: DT 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8897 (p0) REVERT: DU 44 ASN cc_start: 0.9114 (m-40) cc_final: 0.8869 (p0) REVERT: DU 95 LYS cc_start: 0.8684 (mmmt) cc_final: 0.8395 (mmmt) REVERT: DV 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8799 (p0) REVERT: DW 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8615 (p0) REVERT: DX 44 ASN cc_start: 0.9288 (m-40) cc_final: 0.8820 (t0) REVERT: D2 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8907 (p0) outliers start: 0 outliers final: 0 residues processed: 2365 average time/residue: 1.1460 time to fit residues: 4761.5075 Evaluate side-chains 1976 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1976 time to evaluate : 11.001 ------------------------------------------------------------------------------- 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: 0.9980 chunk 692 optimal weight: 5.9990 chunk 1036 optimal weight: 8.9990 chunk 522 optimal weight: 20.0000 chunk 340 optimal weight: 9.9990 chunk 336 optimal weight: 5.9990 chunk 1102 optimal weight: 0.3980 chunk 1181 optimal weight: 5.9990 chunk 857 optimal weight: 0.8980 chunk 161 optimal weight: 10.0000 chunk 1363 optimal weight: 0.0770 overall best weight: 1.6740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 56 HIS B 60 ASN E 56 HIS E 60 ASN G 60 ASN N 56 HIS Q 56 HIS Q 60 ASN R 56 HIS R 60 ASN 2 56 HIS 2 60 ASN 5 56 HIS 5 60 ASN 7 60 ASN c 56 HIS i 56 HIS k 60 ASN n 56 HIS q 60 ASN s 60 ASN v 60 ASN w 56 HIS w 60 ASN y 56 HIS z 56 HIS z 60 ASN AA 56 HIS AA 60 ASN AE 56 HIS AE 60 ASN AK 60 ASN AN 60 ASN AP 60 ASN AR 60 ASN A3 56 HIS A3 60 ASN A4 56 HIS BA 60 ASN BF 56 HIS BJ 56 HIS BN 56 HIS BS 56 HIS BS 60 ASN BU 60 ASN BW 56 HIS BX 56 HIS B0 56 HIS B1 56 HIS B1 60 ASN B3 60 ASN B6 60 ASN CD 60 ASN CK 56 HIS CN 56 HIS CN 60 ASN CP 56 HIS CP 60 ASN CX 60 ASN CY 60 ASN C1 60 ASN C2 60 ASN C8 60 ASN DA 60 ASN DC 56 HIS DD 60 ASN DF 56 HIS DK 60 ASN DQ 60 ASN DS 60 ASN DU 56 HIS DV 60 ASN ** DX 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DX 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8663 moved from start: 0.3135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 140200 Z= 0.212 Angle : 0.696 9.996 191800 Z= 0.349 Chirality : 0.046 0.241 25200 Planarity : 0.006 0.052 23000 Dihedral : 4.012 22.836 19000 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.87 % Favored : 95.13 % Rotamer: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.16 (0.06), residues: 18400 helix: 3.17 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.60 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.000 HISDX 56 PHE 0.032 0.002 PHECL 68 TYR 0.006 0.000 TYRCS 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 2409 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2409 time to evaluate : 10.998 Fit side-chains revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8831 (p0) REVERT: B 95 LYS cc_start: 0.8675 (mmtt) cc_final: 0.7949 (tmtt) REVERT: C 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8810 (p0) REVERT: C 95 LYS cc_start: 0.8623 (mmtt) cc_final: 0.7844 (tmtt) REVERT: D 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8808 (t0) REVERT: D 95 LYS cc_start: 0.8470 (mmtt) cc_final: 0.7639 (tmtt) REVERT: E 44 ASN cc_start: 0.9243 (m-40) cc_final: 0.8832 (p0) REVERT: E 95 LYS cc_start: 0.8535 (mmtt) cc_final: 0.7763 (tmtt) REVERT: F 44 ASN cc_start: 0.9060 (m-40) cc_final: 0.8713 (p0) REVERT: F 95 LYS cc_start: 0.8685 (mmtt) cc_final: 0.7825 (tmtt) REVERT: G 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8851 (p0) REVERT: G 95 LYS cc_start: 0.8571 (mmtt) cc_final: 0.8014 (tmtt) REVERT: H 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8838 (p0) REVERT: H 95 LYS cc_start: 0.8630 (mmtt) cc_final: 0.7649 (tmtt) REVERT: I 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8801 (p0) REVERT: J 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8813 (p0) REVERT: K 44 ASN cc_start: 0.9131 (m-40) cc_final: 0.8562 (p0) REVERT: L 44 ASN cc_start: 0.9049 (m-40) cc_final: 0.8731 (p0) REVERT: M 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8788 (p0) REVERT: N 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8842 (p0) REVERT: O 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8765 (p0) REVERT: O 95 LYS cc_start: 0.8581 (mmmt) cc_final: 0.8012 (mmmt) REVERT: P 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8823 (p0) REVERT: Q 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8803 (p0) REVERT: R 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8708 (p0) REVERT: S 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8727 (t0) REVERT: T 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8776 (p0) REVERT: U 44 ASN cc_start: 0.9102 (m-40) cc_final: 0.8751 (p0) REVERT: U 95 LYS cc_start: 0.8507 (mmmt) cc_final: 0.8034 (mmmt) REVERT: V 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8828 (p0) REVERT: V 95 LYS cc_start: 0.8680 (mmmt) cc_final: 0.8450 (mmmt) REVERT: W 44 ASN cc_start: 0.9014 (m-40) cc_final: 0.8787 (p0) REVERT: W 95 LYS cc_start: 0.8527 (mmmt) cc_final: 0.8321 (mptt) REVERT: X 44 ASN cc_start: 0.9042 (m-40) cc_final: 0.8748 (p0) REVERT: Y 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8904 (p0) REVERT: Z 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8804 (p0) REVERT: 0 44 ASN cc_start: 0.9249 (m-40) cc_final: 0.8970 (p0) REVERT: 1 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8847 (p0) REVERT: 1 62 MET cc_start: 0.8948 (mmp) cc_final: 0.8731 (mmp) REVERT: 1 95 LYS cc_start: 0.8564 (mmmt) cc_final: 0.8265 (mmmt) REVERT: 2 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8797 (p0) REVERT: 3 44 ASN cc_start: 0.9067 (m-40) cc_final: 0.8770 (p0) REVERT: 4 44 ASN cc_start: 0.9191 (m-40) cc_final: 0.8824 (p0) REVERT: 5 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8824 (p0) REVERT: 6 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8780 (p0) REVERT: 7 44 ASN cc_start: 0.9015 (m-40) cc_final: 0.8766 (p0) REVERT: 8 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8871 (p0) REVERT: 8 62 MET cc_start: 0.8774 (mmp) cc_final: 0.8499 (mmp) REVERT: 9 44 ASN cc_start: 0.9028 (m-40) cc_final: 0.8654 (p0) REVERT: a 34 PHE cc_start: 0.8693 (t80) cc_final: 0.8443 (t80) REVERT: a 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8829 (p0) REVERT: b 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8846 (p0) REVERT: c 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8825 (p0) REVERT: d 44 ASN cc_start: 0.9188 (m-40) cc_final: 0.8862 (p0) REVERT: e 34 PHE cc_start: 0.8772 (t80) cc_final: 0.8489 (t80) REVERT: e 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8889 (p0) REVERT: e 94 GLU cc_start: 0.8267 (pm20) cc_final: 0.8004 (pm20) REVERT: e 95 LYS cc_start: 0.8724 (mmmt) cc_final: 0.8031 (mmmt) REVERT: f 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8677 (t0) REVERT: g 44 ASN cc_start: 0.9177 (m-40) cc_final: 0.8844 (p0) REVERT: g 95 LYS cc_start: 0.8554 (mmmt) cc_final: 0.8223 (mmmt) REVERT: h 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8810 (p0) REVERT: i 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8836 (p0) REVERT: j 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8710 (p0) REVERT: j 95 LYS cc_start: 0.8540 (mmmt) cc_final: 0.8289 (mmmt) REVERT: k 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8754 (p0) REVERT: l 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8826 (p0) REVERT: m 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8849 (p0) REVERT: n 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8872 (p0) REVERT: o 44 ASN cc_start: 0.8993 (m-40) cc_final: 0.8741 (p0) REVERT: p 34 PHE cc_start: 0.8706 (t80) cc_final: 0.8411 (t80) REVERT: p 44 ASN cc_start: 0.9207 (m-40) cc_final: 0.8895 (p0) REVERT: q 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8752 (p0) REVERT: r 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8770 (p0) REVERT: r 95 LYS cc_start: 0.8684 (mmmt) cc_final: 0.8329 (mmmt) REVERT: s 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8704 (p0) REVERT: t 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8790 (p0) REVERT: u 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8842 (p0) REVERT: u 94 GLU cc_start: 0.7910 (pm20) cc_final: 0.7635 (pm20) REVERT: u 95 LYS cc_start: 0.8445 (mmpt) cc_final: 0.8218 (mmpt) REVERT: v 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8791 (p0) REVERT: w 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8808 (p0) REVERT: x 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8819 (p0) REVERT: y 44 ASN cc_start: 0.9198 (m-40) cc_final: 0.8867 (p0) REVERT: z 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8813 (p0) REVERT: AA 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8796 (p0) REVERT: AA 62 MET cc_start: 0.8780 (mmp) cc_final: 0.8461 (mmp) REVERT: AB 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8915 (p0) REVERT: AB 62 MET cc_start: 0.8889 (mmm) cc_final: 0.8636 (mmm) REVERT: AC 44 ASN cc_start: 0.9204 (m-40) cc_final: 0.8923 (p0) REVERT: AC 93 MET cc_start: 0.8883 (tpp) cc_final: 0.8594 (tpp) REVERT: AD 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8910 (p0) REVERT: AE 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8814 (p0) REVERT: AF 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8848 (p0) REVERT: AG 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8801 (p0) REVERT: AG 95 LYS cc_start: 0.8587 (mmmt) cc_final: 0.8356 (mmmt) REVERT: AH 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8761 (p0) REVERT: AI 5 THR cc_start: 0.7765 (p) cc_final: 0.7464 (t) REVERT: AI 44 ASN cc_start: 0.9083 (m-40) cc_final: 0.8805 (p0) REVERT: AJ 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8612 (p0) REVERT: AK 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8804 (p0) REVERT: AL 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8865 (p0) REVERT: AM 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8876 (p0) REVERT: AN 44 ASN cc_start: 0.9195 (m-40) cc_final: 0.8917 (p0) REVERT: AO 44 ASN cc_start: 0.9186 (m-40) cc_final: 0.8794 (p0) REVERT: AP 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8688 (t0) REVERT: AQ 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8667 (p0) REVERT: AR 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8856 (p0) REVERT: AR 62 MET cc_start: 0.8987 (mmp) cc_final: 0.8461 (mtm) REVERT: AS 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8841 (p0) REVERT: AT 44 ASN cc_start: 0.9075 (m-40) cc_final: 0.8808 (p0) REVERT: AU 44 ASN cc_start: 0.9061 (m-40) cc_final: 0.8766 (p0) REVERT: AV 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8760 (p0) REVERT: AW 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8736 (p0) REVERT: AX 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8861 (p0) REVERT: AY 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8841 (p0) REVERT: AZ 93 MET cc_start: 0.8906 (tpp) cc_final: 0.8641 (tpp) REVERT: A0 44 ASN cc_start: 0.9098 (m-40) cc_final: 0.8879 (p0) REVERT: A0 95 LYS cc_start: 0.8526 (mmpt) cc_final: 0.8187 (mmmt) REVERT: A1 44 ASN cc_start: 0.9034 (m-40) cc_final: 0.8692 (t0) REVERT: A2 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8826 (p0) REVERT: A3 44 ASN cc_start: 0.9154 (m-40) cc_final: 0.8788 (p0) REVERT: A4 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8723 (p0) REVERT: A5 44 ASN cc_start: 0.9031 (m-40) cc_final: 0.8827 (p0) REVERT: A7 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8834 (p0) REVERT: A8 34 PHE cc_start: 0.8720 (t80) cc_final: 0.8429 (t80) REVERT: A8 44 ASN cc_start: 0.9035 (m-40) cc_final: 0.8775 (p0) REVERT: A8 62 MET cc_start: 0.8978 (mmm) cc_final: 0.8768 (mmm) REVERT: A9 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8787 (t0) REVERT: A9 95 LYS cc_start: 0.8627 (mmmt) cc_final: 0.8414 (mmmt) REVERT: BA 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8884 (p0) REVERT: BB 44 ASN cc_start: 0.9061 (m-40) cc_final: 0.8804 (p0) REVERT: BC 44 ASN cc_start: 0.9211 (m-40) cc_final: 0.8829 (p0) REVERT: A 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8924 (p0) REVERT: BD 44 ASN cc_start: 0.9228 (m-40) cc_final: 0.8818 (t0) REVERT: BE 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8798 (p0) REVERT: BF 44 ASN cc_start: 0.9081 (m-40) cc_final: 0.8833 (p0) REVERT: BF 95 LYS cc_start: 0.8475 (mmmt) cc_final: 0.8207 (mmmt) REVERT: BG 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8881 (p0) REVERT: BH 44 ASN cc_start: 0.9009 (m-40) cc_final: 0.8661 (p0) REVERT: BH 95 LYS cc_start: 0.8491 (mmmt) cc_final: 0.8218 (mmmt) REVERT: BI 44 ASN cc_start: 0.9021 (m-40) cc_final: 0.8775 (p0) REVERT: BJ 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8798 (p0) REVERT: BK 34 PHE cc_start: 0.8587 (t80) cc_final: 0.8330 (t80) REVERT: BK 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8684 (p0) REVERT: BL 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8779 (p0) REVERT: BM 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8830 (p0) REVERT: BM 95 LYS cc_start: 0.8641 (mmmt) cc_final: 0.8364 (mmmt) REVERT: BN 44 ASN cc_start: 0.9199 (m-40) cc_final: 0.8947 (p0) REVERT: BO 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8844 (p0) REVERT: BP 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8867 (p0) REVERT: BQ 5 THR cc_start: 0.7780 (p) cc_final: 0.7070 (t) REVERT: BQ 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8860 (p0) REVERT: BQ 95 LYS cc_start: 0.8631 (mmmt) cc_final: 0.8052 (mmmt) REVERT: BR 66 PHE cc_start: 0.8461 (m-10) cc_final: 0.7885 (m-10) REVERT: BS 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8850 (p0) REVERT: BU 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8885 (p0) REVERT: BU 95 LYS cc_start: 0.8624 (mmmt) cc_final: 0.8397 (mptt) REVERT: BV 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8776 (t0) REVERT: BW 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8783 (p0) REVERT: BW 62 MET cc_start: 0.9012 (mmm) cc_final: 0.8802 (mmm) REVERT: BY 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8844 (p0) REVERT: BZ 34 PHE cc_start: 0.8734 (t80) cc_final: 0.8463 (t80) REVERT: BZ 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8860 (p0) REVERT: B0 44 ASN cc_start: 0.9133 (m-40) cc_final: 0.8895 (p0) REVERT: B1 44 ASN cc_start: 0.9166 (m-40) cc_final: 0.8870 (p0) REVERT: B2 34 PHE cc_start: 0.8683 (t80) cc_final: 0.8413 (t80) REVERT: B2 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8838 (p0) REVERT: B3 44 ASN cc_start: 0.9114 (m-40) cc_final: 0.8796 (p0) REVERT: B4 44 ASN cc_start: 0.9075 (m-40) cc_final: 0.8826 (p0) REVERT: B5 44 ASN cc_start: 0.9218 (m-40) cc_final: 0.8895 (p0) REVERT: B6 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8864 (p0) REVERT: B8 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8717 (t0) REVERT: B9 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8876 (p0) REVERT: CA 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8660 (t0) REVERT: CB 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8836 (p0) REVERT: CD 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8796 (p0) REVERT: CE 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8856 (p0) REVERT: CF 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8827 (p0) REVERT: CG 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8928 (p0) REVERT: CH 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8800 (p0) REVERT: CI 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8757 (t0) REVERT: CJ 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8758 (p0) REVERT: CK 44 ASN cc_start: 0.9156 (m-40) cc_final: 0.8831 (p0) REVERT: CK 62 MET cc_start: 0.8887 (mmm) cc_final: 0.8622 (mtm) REVERT: CK 95 LYS cc_start: 0.8499 (mmmt) cc_final: 0.8233 (mmmt) REVERT: CL 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8747 (p0) REVERT: CM 44 ASN cc_start: 0.9087 (m-40) cc_final: 0.8822 (p0) REVERT: CN 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8803 (p0) REVERT: CO 44 ASN cc_start: 0.9072 (m-40) cc_final: 0.8818 (p0) REVERT: CP 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8908 (p0) REVERT: CQ 5 THR cc_start: 0.7875 (p) cc_final: 0.7615 (t) REVERT: CQ 44 ASN cc_start: 0.9241 (m-40) cc_final: 0.8890 (p0) REVERT: CR 44 ASN cc_start: 0.9077 (m-40) cc_final: 0.8769 (p0) REVERT: CS 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8783 (p0) REVERT: CT 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8801 (p0) REVERT: CV 5 THR cc_start: 0.7997 (p) cc_final: 0.7754 (t) REVERT: CV 44 ASN cc_start: 0.9183 (m-40) cc_final: 0.8774 (t0) REVERT: CW 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8839 (p0) REVERT: CX 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8864 (p0) REVERT: CY 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8795 (p0) REVERT: CZ 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8903 (p0) REVERT: C0 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8840 (p0) REVERT: C1 44 ASN cc_start: 0.9107 (m-40) cc_final: 0.8830 (p0) REVERT: C2 44 ASN cc_start: 0.9206 (m-40) cc_final: 0.8805 (t0) REVERT: C3 44 ASN cc_start: 0.9000 (m-40) cc_final: 0.8771 (p0) REVERT: C4 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8781 (t0) REVERT: C5 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8827 (p0) REVERT: C6 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8886 (p0) REVERT: C7 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8806 (p0) REVERT: C8 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8905 (p0) REVERT: C9 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8763 (p0) REVERT: DA 44 ASN cc_start: 0.9057 (m-40) cc_final: 0.8653 (t0) REVERT: DC 5 THR cc_start: 0.6438 (p) cc_final: 0.5988 (p) REVERT: DC 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8759 (t0) REVERT: DC 95 LYS cc_start: 0.8651 (mmpt) cc_final: 0.8446 (mmtm) REVERT: DD 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8886 (p0) REVERT: DD 95 LYS cc_start: 0.8526 (mmtt) cc_final: 0.8259 (mmtt) REVERT: DE 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8792 (p0) REVERT: DF 5 THR cc_start: 0.8291 (p) cc_final: 0.7905 (t) REVERT: DF 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8770 (t0) REVERT: DG 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8876 (p0) REVERT: DG 95 LYS cc_start: 0.8583 (mmmt) cc_final: 0.7971 (mmmt) REVERT: DH 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8831 (p0) REVERT: DH 95 LYS cc_start: 0.8409 (mmmt) cc_final: 0.7942 (mmmt) REVERT: DI 44 ASN cc_start: 0.9165 (m-40) cc_final: 0.8937 (p0) REVERT: DI 62 MET cc_start: 0.8923 (mmp) cc_final: 0.8449 (mtm) REVERT: DJ 44 ASN cc_start: 0.9201 (m-40) cc_final: 0.8885 (p0) REVERT: DK 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8804 (t0) REVERT: DL 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8872 (p0) REVERT: DM 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8727 (p0) REVERT: DN 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8876 (p0) REVERT: DO 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8721 (p0) REVERT: DO 62 MET cc_start: 0.8920 (mmp) cc_final: 0.8605 (mtm) REVERT: DO 95 LYS cc_start: 0.8433 (mmmt) cc_final: 0.8228 (mmmt) REVERT: DP 44 ASN cc_start: 0.9147 (m-40) cc_final: 0.8741 (t0) REVERT: DQ 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8824 (p0) REVERT: DR 44 ASN cc_start: 0.9221 (m-40) cc_final: 0.8940 (p0) REVERT: DS 44 ASN cc_start: 0.9182 (m-40) cc_final: 0.8814 (t0) REVERT: DT 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8914 (p0) REVERT: DT 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.8294 (mmmt) REVERT: DU 5 THR cc_start: 0.7776 (p) cc_final: 0.7523 (p) REVERT: DU 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8853 (p0) REVERT: DV 44 ASN cc_start: 0.9173 (m-40) cc_final: 0.8845 (p0) REVERT: DW 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8704 (p0) REVERT: DX 44 ASN cc_start: 0.9271 (m-40) cc_final: 0.8825 (t0) REVERT: D2 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8912 (p0) REVERT: D2 95 LYS cc_start: 0.8516 (mmmt) cc_final: 0.8246 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2409 average time/residue: 1.1306 time to fit residues: 4781.3396 Evaluate side-chains 2032 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2032 time to evaluate : 10.840 ------------------------------------------------------------------------------- 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: 6.9990 chunk 1516 optimal weight: 0.7980 chunk 1616 optimal weight: 0.4980 chunk 1661 optimal weight: 9.9990 chunk 973 optimal weight: 0.9990 chunk 704 optimal weight: 6.9990 chunk 1269 optimal weight: 0.7980 chunk 496 optimal weight: 2.9990 chunk 1460 optimal weight: 0.9990 chunk 1529 optimal weight: 7.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 ASN E 60 ASN N 60 ASN Q 56 HIS R 56 HIS T 60 ASN 2 56 HIS 5 56 HIS i 56 HIS i 60 ASN n 56 HIS n 60 ASN r 60 ASN s 56 HIS w 56 HIS x 60 ASN y 56 HIS y 60 ASN z 56 HIS AA 56 HIS AD 60 ASN AI 56 HIS AJ 60 ASN AP 56 HIS AP 60 ASN AR 56 HIS AU 60 ASN A3 56 HIS A4 56 HIS A4 60 ASN BF 56 HIS BF 60 ASN BG 60 ASN BJ 60 ASN BN 60 ASN BP 60 ASN BR 60 ASN BS 56 HIS BT 60 ASN BU 56 HIS BU 60 ASN BV 60 ASN BW 56 HIS BW 60 ASN BX 56 HIS BX 60 ASN B1 60 ASN B4 60 ASN CK 56 HIS CK 60 ASN CN 56 HIS CP 56 HIS CW 60 ASN CX 56 HIS CX 60 ASN C0 60 ASN C1 56 HIS C1 60 ASN DF 56 HIS DF 60 ASN DK 56 HIS DK 60 ASN DS 56 HIS DS 60 ASN DT 60 ASN DU 56 HIS DU 60 ASN ** DX 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DX 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.3396 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 140200 Z= 0.204 Angle : 0.703 9.788 191800 Z= 0.352 Chirality : 0.046 0.281 25200 Planarity : 0.006 0.054 23000 Dihedral : 4.069 28.523 19000 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 0.00 % Allowed : 0.88 % Favored : 99.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.05 (0.06), residues: 18400 helix: 3.10 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.68 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISDX 56 PHE 0.033 0.002 PHEAW 68 TYR 0.006 0.000 TYRBQ 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 2544 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2544 time to evaluate : 10.941 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9211 (m-40) cc_final: 0.8836 (p0) REVERT: B 95 LYS cc_start: 0.8538 (mmtt) cc_final: 0.7822 (tmtt) REVERT: C 44 ASN cc_start: 0.9044 (m-40) cc_final: 0.8733 (p0) REVERT: C 95 LYS cc_start: 0.8495 (mmtt) cc_final: 0.7740 (tmtt) REVERT: D 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8789 (t0) REVERT: D 95 LYS cc_start: 0.8365 (mmtt) cc_final: 0.7604 (tmtt) REVERT: E 44 ASN cc_start: 0.9230 (m-40) cc_final: 0.8810 (p0) REVERT: E 95 LYS cc_start: 0.8543 (mmtt) cc_final: 0.7631 (tmtt) REVERT: F 44 ASN cc_start: 0.9031 (m-40) cc_final: 0.8673 (p0) REVERT: F 95 LYS cc_start: 0.8587 (mmtt) cc_final: 0.7742 (tmtt) REVERT: G 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8793 (p0) REVERT: G 95 LYS cc_start: 0.8574 (mmtt) cc_final: 0.7971 (tmtt) REVERT: H 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8812 (p0) REVERT: H 95 LYS cc_start: 0.8548 (mmtt) cc_final: 0.7627 (tmtt) REVERT: I 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8781 (t0) REVERT: J 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8779 (p0) REVERT: K 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8753 (t0) REVERT: L 44 ASN cc_start: 0.9031 (m-40) cc_final: 0.8691 (t0) REVERT: M 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8766 (p0) REVERT: N 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8781 (p0) REVERT: O 44 ASN cc_start: 0.9043 (m-40) cc_final: 0.8685 (p0) REVERT: O 95 LYS cc_start: 0.8578 (mmmt) cc_final: 0.7869 (mmmt) REVERT: P 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8799 (p0) REVERT: P 95 LYS cc_start: 0.8453 (mmtt) cc_final: 0.7915 (mmtt) REVERT: Q 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8758 (p0) REVERT: R 44 ASN cc_start: 0.8998 (m-40) cc_final: 0.8631 (p0) REVERT: S 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8775 (t0) REVERT: T 44 ASN cc_start: 0.8998 (m-40) cc_final: 0.8729 (p0) REVERT: T 93 MET cc_start: 0.9025 (tpt) cc_final: 0.8745 (mmm) REVERT: U 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8710 (p0) REVERT: U 95 LYS cc_start: 0.8506 (mmmt) cc_final: 0.8022 (mmmt) REVERT: V 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8684 (t0) REVERT: W 44 ASN cc_start: 0.8985 (m-40) cc_final: 0.8747 (p0) REVERT: W 95 LYS cc_start: 0.8393 (mmmt) cc_final: 0.8141 (mptt) REVERT: X 44 ASN cc_start: 0.9018 (m-40) cc_final: 0.8723 (p0) REVERT: Y 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8871 (p0) REVERT: Y 95 LYS cc_start: 0.8516 (mmmt) cc_final: 0.7967 (mmmt) REVERT: Z 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8802 (p0) REVERT: Z 95 LYS cc_start: 0.8476 (mmmt) cc_final: 0.7596 (mmmt) REVERT: 0 44 ASN cc_start: 0.9249 (m-40) cc_final: 0.8905 (t0) REVERT: 1 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8834 (p0) REVERT: 1 95 LYS cc_start: 0.8489 (mmmt) cc_final: 0.8234 (mmmt) REVERT: 2 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8763 (p0) REVERT: 3 44 ASN cc_start: 0.9048 (m-40) cc_final: 0.8662 (p0) REVERT: 4 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8790 (p0) REVERT: 5 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8819 (p0) REVERT: 6 44 ASN cc_start: 0.9082 (m-40) cc_final: 0.8736 (p0) REVERT: 6 95 LYS cc_start: 0.8488 (mmmt) cc_final: 0.8243 (mmmt) REVERT: 7 44 ASN cc_start: 0.8970 (m-40) cc_final: 0.8699 (p0) REVERT: 8 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8857 (p0) REVERT: 9 44 ASN cc_start: 0.9033 (m-40) cc_final: 0.8681 (t0) REVERT: a 44 ASN cc_start: 0.9025 (m-40) cc_final: 0.8747 (t0) REVERT: b 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8854 (p0) REVERT: c 44 ASN cc_start: 0.9176 (m-40) cc_final: 0.8799 (p0) REVERT: d 44 ASN cc_start: 0.9216 (m-40) cc_final: 0.8861 (p0) REVERT: e 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8615 (p0) REVERT: e 94 GLU cc_start: 0.8274 (pm20) cc_final: 0.8012 (pm20) REVERT: e 95 LYS cc_start: 0.8681 (mmmt) cc_final: 0.8031 (mmmt) REVERT: f 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8676 (t0) REVERT: g 44 ASN cc_start: 0.9158 (m-40) cc_final: 0.8773 (p0) REVERT: g 95 LYS cc_start: 0.8523 (mmmt) cc_final: 0.8231 (mmmt) REVERT: h 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8783 (p0) REVERT: i 44 ASN cc_start: 0.9037 (m-40) cc_final: 0.8793 (p0) REVERT: i 95 LYS cc_start: 0.8557 (mmmt) cc_final: 0.8329 (mmmt) REVERT: j 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8777 (p0) REVERT: k 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8828 (t0) REVERT: l 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8813 (p0) REVERT: m 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8776 (t0) REVERT: m 95 LYS cc_start: 0.8484 (mmmt) cc_final: 0.8227 (mmmt) REVERT: n 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8847 (p0) REVERT: o 44 ASN cc_start: 0.8995 (m-40) cc_final: 0.8738 (p0) REVERT: o 95 LYS cc_start: 0.8477 (mmtt) cc_final: 0.7959 (mmtt) REVERT: p 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8865 (p0) REVERT: q 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8764 (p0) REVERT: r 44 ASN cc_start: 0.9065 (m-40) cc_final: 0.8752 (p0) REVERT: s 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8725 (t0) REVERT: s 95 LYS cc_start: 0.8386 (mmmt) cc_final: 0.7959 (mmmt) REVERT: t 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8719 (p0) REVERT: u 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8789 (t0) REVERT: v 44 ASN cc_start: 0.9076 (m-40) cc_final: 0.8671 (t0) REVERT: w 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8779 (p0) REVERT: x 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8800 (t0) REVERT: y 44 ASN cc_start: 0.9179 (m-40) cc_final: 0.8841 (p0) REVERT: y 93 MET cc_start: 0.8548 (mmm) cc_final: 0.8308 (tpp) REVERT: z 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8772 (p0) REVERT: AA 44 ASN cc_start: 0.9139 (m-40) cc_final: 0.8792 (t0) REVERT: AB 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8863 (p0) REVERT: AB 62 MET cc_start: 0.8959 (mmm) cc_final: 0.8691 (mmm) REVERT: AB 95 LYS cc_start: 0.8561 (mmmt) cc_final: 0.8288 (mmmt) REVERT: AC 44 ASN cc_start: 0.9174 (m-40) cc_final: 0.8809 (t0) REVERT: AD 44 ASN cc_start: 0.9161 (m-40) cc_final: 0.8879 (p0) REVERT: AE 44 ASN cc_start: 0.9049 (m-40) cc_final: 0.8719 (p0) REVERT: AE 93 MET cc_start: 0.9022 (tpt) cc_final: 0.8495 (mmm) REVERT: AF 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8790 (p0) REVERT: AG 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8773 (p0) REVERT: AG 95 LYS cc_start: 0.8517 (mmmt) cc_final: 0.8197 (mmmt) REVERT: AH 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8718 (t0) REVERT: AI 5 THR cc_start: 0.7590 (p) cc_final: 0.7276 (t) REVERT: AI 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8773 (p0) REVERT: AJ 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8839 (t0) REVERT: AK 44 ASN cc_start: 0.9041 (m-40) cc_final: 0.8750 (t0) REVERT: AL 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8764 (p0) REVERT: AM 44 ASN cc_start: 0.9177 (m-40) cc_final: 0.8840 (p0) REVERT: AN 44 ASN cc_start: 0.9159 (m-40) cc_final: 0.8737 (p0) REVERT: AO 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8821 (t0) REVERT: AP 44 ASN cc_start: 0.9076 (m-40) cc_final: 0.8710 (t0) REVERT: AQ 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8674 (p0) REVERT: AR 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8779 (t0) REVERT: AS 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8880 (p0) REVERT: AT 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8828 (t0) REVERT: AU 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8819 (p0) REVERT: AV 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8686 (p0) REVERT: AW 34 PHE cc_start: 0.8742 (t80) cc_final: 0.8542 (t80) REVERT: AW 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8730 (p0) REVERT: AX 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8828 (p0) REVERT: AY 44 ASN cc_start: 0.9159 (m-40) cc_final: 0.8817 (p0) REVERT: AZ 93 MET cc_start: 0.8951 (tpp) cc_final: 0.8726 (tpp) REVERT: A0 44 ASN cc_start: 0.9053 (m-40) cc_final: 0.8839 (p0) REVERT: A1 44 ASN cc_start: 0.9016 (m-40) cc_final: 0.8689 (t0) REVERT: A2 44 ASN cc_start: 0.9069 (m-40) cc_final: 0.8787 (p0) REVERT: A3 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8760 (p0) REVERT: A4 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8733 (t0) REVERT: A5 5 THR cc_start: 0.7990 (p) cc_final: 0.7635 (t) REVERT: A5 44 ASN cc_start: 0.9017 (m-40) cc_final: 0.8787 (p0) REVERT: A7 44 ASN cc_start: 0.9129 (m-40) cc_final: 0.8715 (t0) REVERT: A8 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8853 (p0) REVERT: A8 62 MET cc_start: 0.8988 (mmm) cc_final: 0.8780 (mmm) REVERT: A9 5 THR cc_start: 0.7780 (p) cc_final: 0.7221 (p) REVERT: A9 44 ASN cc_start: 0.9140 (m-40) cc_final: 0.8794 (t0) REVERT: A9 95 LYS cc_start: 0.8581 (mmmt) cc_final: 0.8098 (mmmt) REVERT: BA 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8857 (p0) REVERT: BB 44 ASN cc_start: 0.9021 (m-40) cc_final: 0.8735 (p0) REVERT: BC 44 ASN cc_start: 0.9177 (m-40) cc_final: 0.8799 (p0) REVERT: A 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8881 (p0) REVERT: BD 44 ASN cc_start: 0.9219 (m-40) cc_final: 0.8815 (t0) REVERT: BE 44 ASN cc_start: 0.9088 (m-40) cc_final: 0.8806 (p0) REVERT: BF 44 ASN cc_start: 0.9047 (m-40) cc_final: 0.8790 (p0) REVERT: BF 95 LYS cc_start: 0.8511 (mmmt) cc_final: 0.8158 (mmmt) REVERT: BG 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8840 (p0) REVERT: BH 44 ASN cc_start: 0.8988 (m-40) cc_final: 0.8682 (p0) REVERT: BI 44 ASN cc_start: 0.9033 (m-40) cc_final: 0.8745 (p0) REVERT: BI 95 LYS cc_start: 0.8428 (mmmt) cc_final: 0.7606 (mmmt) REVERT: BJ 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8811 (p0) REVERT: BK 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8706 (t0) REVERT: BK 95 LYS cc_start: 0.8428 (mmmt) cc_final: 0.8227 (mmmt) REVERT: BL 44 ASN cc_start: 0.9023 (m-40) cc_final: 0.8718 (t0) REVERT: BM 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8801 (p0) REVERT: BM 95 LYS cc_start: 0.8584 (mmmt) cc_final: 0.8294 (mmmt) REVERT: BN 44 ASN cc_start: 0.9189 (m-40) cc_final: 0.8924 (p0) REVERT: BO 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8827 (p0) REVERT: BP 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8830 (p0) REVERT: BQ 5 THR cc_start: 0.7795 (p) cc_final: 0.7441 (t) REVERT: BQ 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8806 (p0) REVERT: BR 66 PHE cc_start: 0.8431 (m-10) cc_final: 0.7781 (m-10) REVERT: BS 44 ASN cc_start: 0.9084 (m-40) cc_final: 0.8816 (t0) REVERT: BU 44 ASN cc_start: 0.9142 (m-40) cc_final: 0.8808 (t0) REVERT: BU 95 LYS cc_start: 0.8544 (mmmt) cc_final: 0.8343 (mptt) REVERT: BV 44 ASN cc_start: 0.9128 (m-40) cc_final: 0.8805 (t0) REVERT: BW 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8864 (p0) REVERT: BW 62 MET cc_start: 0.8997 (mmm) cc_final: 0.8791 (mmm) REVERT: BY 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8736 (t0) REVERT: BZ 44 ASN cc_start: 0.9079 (m-40) cc_final: 0.8838 (p0) REVERT: B0 44 ASN cc_start: 0.9086 (m-40) cc_final: 0.8794 (t0) REVERT: B1 44 ASN cc_start: 0.9127 (m-40) cc_final: 0.8834 (p0) REVERT: B1 62 MET cc_start: 0.8805 (mmp) cc_final: 0.8392 (mtm) REVERT: B2 44 ASN cc_start: 0.9168 (m-40) cc_final: 0.8896 (p0) REVERT: B3 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8723 (t0) REVERT: B4 44 ASN cc_start: 0.9031 (m-40) cc_final: 0.8787 (p0) REVERT: B4 95 LYS cc_start: 0.8438 (mmmt) cc_final: 0.8169 (mmmt) REVERT: B5 44 ASN cc_start: 0.9208 (m-40) cc_final: 0.8797 (t0) REVERT: B6 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8794 (t0) REVERT: B8 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8700 (t0) REVERT: B9 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8802 (p0) REVERT: CA 44 ASN cc_start: 0.9069 (m-40) cc_final: 0.8671 (t0) REVERT: CB 44 ASN cc_start: 0.9077 (m-40) cc_final: 0.8819 (p0) REVERT: CD 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8784 (t0) REVERT: CE 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8830 (p0) REVERT: CE 93 MET cc_start: 0.8817 (tpp) cc_final: 0.8606 (tpp) REVERT: CF 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8753 (t0) REVERT: CG 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8873 (p0) REVERT: CH 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8827 (p0) REVERT: CI 44 ASN cc_start: 0.9146 (m-40) cc_final: 0.8761 (t0) REVERT: CJ 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8753 (p0) REVERT: CK 34 PHE cc_start: 0.8547 (t80) cc_final: 0.8311 (t80) REVERT: CK 44 ASN cc_start: 0.9157 (m-40) cc_final: 0.8821 (p0) REVERT: CK 62 MET cc_start: 0.8903 (mmm) cc_final: 0.8615 (mtm) REVERT: CK 95 LYS cc_start: 0.8507 (mmmt) cc_final: 0.8199 (mmmt) REVERT: CL 44 ASN cc_start: 0.9122 (m-40) cc_final: 0.8688 (t0) REVERT: CM 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8722 (t0) REVERT: CN 44 ASN cc_start: 0.9036 (m-40) cc_final: 0.8794 (t0) REVERT: CO 44 ASN cc_start: 0.9039 (m-40) cc_final: 0.8784 (p0) REVERT: CP 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8793 (t0) REVERT: CQ 5 THR cc_start: 0.7836 (p) cc_final: 0.7604 (t) REVERT: CQ 44 ASN cc_start: 0.9223 (m-40) cc_final: 0.8798 (t0) REVERT: CR 44 ASN cc_start: 0.9044 (m-40) cc_final: 0.8735 (p0) REVERT: CR 93 MET cc_start: 0.9073 (tpt) cc_final: 0.8759 (mmm) REVERT: CS 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8755 (p0) REVERT: CT 44 ASN cc_start: 0.9118 (m-40) cc_final: 0.8761 (p0) REVERT: CV 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8740 (t0) REVERT: CW 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8804 (p0) REVERT: CX 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8825 (p0) REVERT: CY 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8756 (p0) REVERT: CZ 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8776 (t0) REVERT: C0 44 ASN cc_start: 0.9146 (m-40) cc_final: 0.8856 (p0) REVERT: C1 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8816 (p0) REVERT: C2 44 ASN cc_start: 0.9208 (m-40) cc_final: 0.8840 (t0) REVERT: C3 44 ASN cc_start: 0.9059 (m-40) cc_final: 0.8829 (p0) REVERT: C4 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8803 (t0) REVERT: C5 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8751 (t0) REVERT: C6 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8806 (p0) REVERT: C7 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8856 (p0) REVERT: C8 44 ASN cc_start: 0.9193 (m-40) cc_final: 0.8910 (p0) REVERT: C9 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8760 (t0) REVERT: DA 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8648 (t0) REVERT: DC 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8786 (t0) REVERT: DD 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8897 (p0) REVERT: DD 95 LYS cc_start: 0.8455 (mmtt) cc_final: 0.8225 (mmtt) REVERT: DE 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8703 (t0) REVERT: DF 5 THR cc_start: 0.8157 (p) cc_final: 0.7910 (t) REVERT: DF 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8779 (t0) REVERT: DG 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8849 (p0) REVERT: DH 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8725 (t0) REVERT: DH 62 MET cc_start: 0.9018 (mmm) cc_final: 0.8751 (mtm) REVERT: DI 5 THR cc_start: 0.7350 (t) cc_final: 0.7081 (t) REVERT: DI 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8892 (p0) REVERT: DJ 44 ASN cc_start: 0.9183 (m-40) cc_final: 0.8835 (t0) REVERT: DK 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8791 (t0) REVERT: DL 44 ASN cc_start: 0.9153 (m-40) cc_final: 0.8877 (p0) REVERT: DM 44 ASN cc_start: 0.9106 (m-40) cc_final: 0.8766 (t0) REVERT: DN 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8749 (t0) REVERT: DO 44 ASN cc_start: 0.9053 (m-40) cc_final: 0.8711 (p0) REVERT: DO 62 MET cc_start: 0.8887 (mmp) cc_final: 0.8584 (mtm) REVERT: DP 5 THR cc_start: 0.7938 (p) cc_final: 0.7642 (t) REVERT: DP 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8741 (t0) REVERT: DQ 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8746 (t0) REVERT: DR 44 ASN cc_start: 0.9186 (m-40) cc_final: 0.8822 (t0) REVERT: DS 44 ASN cc_start: 0.9162 (m-40) cc_final: 0.8823 (t0) REVERT: DT 44 ASN cc_start: 0.9169 (m-40) cc_final: 0.8925 (p0) REVERT: DT 95 LYS cc_start: 0.8441 (mmtt) cc_final: 0.8064 (mmmt) REVERT: DU 5 THR cc_start: 0.7809 (p) cc_final: 0.7495 (t) REVERT: DU 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8698 (t0) REVERT: DV 44 ASN cc_start: 0.9161 (m-40) cc_final: 0.8826 (p0) REVERT: DV 62 MET cc_start: 0.8965 (mmm) cc_final: 0.8708 (mmm) REVERT: DV 66 PHE cc_start: 0.8358 (m-10) cc_final: 0.7876 (m-10) REVERT: DW 44 ASN cc_start: 0.9202 (m-40) cc_final: 0.8754 (p0) REVERT: DX 44 ASN cc_start: 0.9244 (m-40) cc_final: 0.8825 (t0) REVERT: D2 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8744 (t0) REVERT: D2 95 LYS cc_start: 0.8434 (mmmt) cc_final: 0.8225 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2544 average time/residue: 1.1001 time to fit residues: 4922.1614 Evaluate side-chains 2116 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2116 time to evaluate : 10.860 ------------------------------------------------------------------------------- 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: 0.7980 chunk 1061 optimal weight: 5.9990 chunk 1709 optimal weight: 0.3980 chunk 1043 optimal weight: 0.9990 chunk 811 optimal weight: 10.0000 chunk 1188 optimal weight: 20.0000 chunk 1793 optimal weight: 5.9990 chunk 1650 optimal weight: 6.9990 chunk 1427 optimal weight: 0.0010 chunk 148 optimal weight: 7.9990 chunk 1103 optimal weight: 1.9990 overall best weight: 0.8390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 60 ASN 4 60 ASN 5 60 ASN 9 60 ASN i 60 ASN n 60 ASN s 56 HIS s 60 ASN y 60 ASN z 60 ASN AA 60 ASN AD 56 HIS AI 56 HIS AI 60 ASN AJ 56 HIS AJ 60 ASN AM 60 ASN AP 56 HIS AR 56 HIS AR 60 ASN AU 56 HIS AU 60 ASN A4 60 ASN BF 60 ASN BN 56 HIS BN 60 ASN BS 60 ASN BT 56 HIS BT 60 ASN BU 56 HIS BV 56 HIS BV 60 ASN BW 60 ASN BX 60 ASN CL 60 ASN CP 60 ASN CX 56 HIS C0 56 HIS C0 60 ASN C1 56 HIS C2 56 HIS C2 60 ASN DK 56 HIS DL 60 ASN DS 56 HIS DT 56 HIS DT 60 ASN DU 60 ASN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8613 moved from start: 0.3630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 140200 Z= 0.208 Angle : 0.711 12.892 191800 Z= 0.353 Chirality : 0.047 0.211 25200 Planarity : 0.006 0.055 23000 Dihedral : 4.132 31.144 19000 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 11.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 2.97 (0.06), residues: 18400 helix: 3.05 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.77 (0.05), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISDX 56 PHE 0.031 0.002 PHECL 68 TYR 0.008 0.000 TYRDN 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 2541 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2541 time to evaluate : 11.151 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8764 (p0) REVERT: B 95 LYS cc_start: 0.8396 (mmtt) cc_final: 0.7620 (tmtt) REVERT: C 8 PHE cc_start: 0.7010 (t80) cc_final: 0.6802 (t80) REVERT: C 34 PHE cc_start: 0.8607 (t80) cc_final: 0.8383 (t80) REVERT: C 44 ASN cc_start: 0.9040 (m-40) cc_final: 0.8734 (p0) REVERT: C 66 PHE cc_start: 0.7083 (m-10) cc_final: 0.6863 (m-10) REVERT: C 95 LYS cc_start: 0.8505 (mmtt) cc_final: 0.7663 (tmtt) REVERT: D 34 PHE cc_start: 0.8597 (t80) cc_final: 0.8390 (t80) REVERT: D 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8787 (t0) REVERT: D 95 LYS cc_start: 0.8348 (mmtt) cc_final: 0.7607 (tmtt) REVERT: E 44 ASN cc_start: 0.9235 (m-40) cc_final: 0.8827 (p0) REVERT: E 95 LYS cc_start: 0.8446 (mmtt) cc_final: 0.7493 (tmtt) REVERT: F 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8697 (p0) REVERT: F 95 LYS cc_start: 0.8603 (mmtt) cc_final: 0.7695 (tmtt) REVERT: G 44 ASN cc_start: 0.9044 (m-40) cc_final: 0.8699 (p0) REVERT: G 95 LYS cc_start: 0.8409 (mmtt) cc_final: 0.7879 (tmtt) REVERT: H 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8794 (p0) REVERT: H 95 LYS cc_start: 0.8538 (mmtt) cc_final: 0.7741 (tmtt) REVERT: I 44 ASN cc_start: 0.9029 (m-40) cc_final: 0.8696 (t0) REVERT: J 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8799 (p0) REVERT: K 44 ASN cc_start: 0.9054 (m-40) cc_final: 0.8705 (t0) REVERT: L 5 THR cc_start: 0.8270 (p) cc_final: 0.7935 (t) REVERT: L 44 ASN cc_start: 0.9028 (m-40) cc_final: 0.8708 (t0) REVERT: M 34 PHE cc_start: 0.8623 (t80) cc_final: 0.8354 (t80) REVERT: M 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8705 (p0) REVERT: N 44 ASN cc_start: 0.9051 (m-40) cc_final: 0.8777 (t0) REVERT: O 44 ASN cc_start: 0.9020 (m-40) cc_final: 0.8675 (p0) REVERT: P 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8721 (p0) REVERT: P 95 LYS cc_start: 0.8496 (mmtt) cc_final: 0.7949 (mmtt) REVERT: Q 44 ASN cc_start: 0.9078 (m-40) cc_final: 0.8614 (p0) REVERT: R 44 ASN cc_start: 0.8991 (m-40) cc_final: 0.8749 (t0) REVERT: S 44 ASN cc_start: 0.9058 (m-40) cc_final: 0.8775 (t0) REVERT: T 44 ASN cc_start: 0.9020 (m-40) cc_final: 0.8749 (p0) REVERT: T 95 LYS cc_start: 0.8528 (mmmt) cc_final: 0.8325 (mmmt) REVERT: U 44 ASN cc_start: 0.9029 (m-40) cc_final: 0.8670 (t0) REVERT: U 95 LYS cc_start: 0.8493 (mmmt) cc_final: 0.8083 (mmmt) REVERT: V 44 ASN cc_start: 0.8996 (m-40) cc_final: 0.8641 (t0) REVERT: V 94 GLU cc_start: 0.8662 (tp30) cc_final: 0.8404 (tp30) REVERT: W 44 ASN cc_start: 0.8971 (m-40) cc_final: 0.8590 (p0) REVERT: X 44 ASN cc_start: 0.8980 (m-40) cc_final: 0.8635 (t0) REVERT: Y 44 ASN cc_start: 0.9133 (m-40) cc_final: 0.8851 (p0) REVERT: Y 62 MET cc_start: 0.8855 (mmp) cc_final: 0.8633 (mmp) REVERT: Z 44 ASN cc_start: 0.9091 (m-40) cc_final: 0.8730 (t0) REVERT: Z 95 LYS cc_start: 0.8486 (mmmt) cc_final: 0.7835 (mmmt) REVERT: 0 44 ASN cc_start: 0.9226 (m-40) cc_final: 0.8888 (t0) REVERT: 1 44 ASN cc_start: 0.9110 (m-40) cc_final: 0.8810 (p0) REVERT: 1 62 MET cc_start: 0.8955 (mmp) cc_final: 0.8667 (mmp) REVERT: 1 95 LYS cc_start: 0.8448 (mmmt) cc_final: 0.8089 (mmmt) REVERT: 2 44 ASN cc_start: 0.9067 (m-40) cc_final: 0.8805 (t0) REVERT: 3 44 ASN cc_start: 0.9037 (m-40) cc_final: 0.8665 (p0) REVERT: 4 44 ASN cc_start: 0.9143 (m-40) cc_final: 0.8780 (t0) REVERT: 4 93 MET cc_start: 0.9143 (tpp) cc_final: 0.8698 (mmm) REVERT: 5 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8762 (p0) REVERT: 6 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8689 (p0) REVERT: 7 44 ASN cc_start: 0.8948 (m-40) cc_final: 0.8688 (p0) REVERT: 7 62 MET cc_start: 0.8912 (mmp) cc_final: 0.8421 (mtm) REVERT: 8 5 THR cc_start: 0.7725 (p) cc_final: 0.7376 (p) REVERT: 8 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8814 (p0) REVERT: 8 62 MET cc_start: 0.8844 (mmp) cc_final: 0.8349 (mtm) REVERT: 8 95 LYS cc_start: 0.8169 (mmmt) cc_final: 0.7959 (mmmt) REVERT: 9 44 ASN cc_start: 0.9019 (m-40) cc_final: 0.8691 (t0) REVERT: a 8 PHE cc_start: 0.7187 (t80) cc_final: 0.6884 (t80) REVERT: a 44 ASN cc_start: 0.8973 (m-40) cc_final: 0.8717 (t0) REVERT: b 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8775 (p0) REVERT: c 44 ASN cc_start: 0.9149 (m-40) cc_final: 0.8781 (p0) REVERT: d 44 ASN cc_start: 0.9194 (m-40) cc_final: 0.8847 (p0) REVERT: e 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8616 (p0) REVERT: f 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8682 (t0) REVERT: g 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8735 (p0) REVERT: g 95 LYS cc_start: 0.8415 (mmmt) cc_final: 0.8135 (mmmt) REVERT: h 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8798 (p0) REVERT: i 44 ASN cc_start: 0.9013 (m-40) cc_final: 0.8734 (p0) REVERT: j 44 ASN cc_start: 0.9105 (m-40) cc_final: 0.8728 (p0) REVERT: k 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8814 (t0) REVERT: l 44 ASN cc_start: 0.9073 (m-40) cc_final: 0.8784 (p0) REVERT: m 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8728 (t0) REVERT: n 44 ASN cc_start: 0.9090 (m-40) cc_final: 0.8790 (p0) REVERT: o 44 ASN cc_start: 0.9022 (m-40) cc_final: 0.8739 (p0) REVERT: o 95 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7906 (mmtt) REVERT: p 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8799 (t0) REVERT: q 44 ASN cc_start: 0.9092 (m-40) cc_final: 0.8719 (p0) REVERT: r 44 ASN cc_start: 0.9027 (m-40) cc_final: 0.8694 (p0) REVERT: s 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8700 (t0) REVERT: s 95 LYS cc_start: 0.8287 (mmmt) cc_final: 0.7984 (mmmt) REVERT: t 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8679 (p0) REVERT: u 44 ASN cc_start: 0.9100 (m-40) cc_final: 0.8740 (t0) REVERT: u 93 MET cc_start: 0.9189 (tpt) cc_final: 0.8624 (tpp) REVERT: v 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8648 (t0) REVERT: w 34 PHE cc_start: 0.8674 (t80) cc_final: 0.8419 (t80) REVERT: w 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8774 (p0) REVERT: x 34 PHE cc_start: 0.8761 (t80) cc_final: 0.8545 (t80) REVERT: x 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8778 (t0) REVERT: y 44 ASN cc_start: 0.9151 (m-40) cc_final: 0.8827 (p0) REVERT: z 44 ASN cc_start: 0.9064 (m-40) cc_final: 0.8746 (p0) REVERT: AA 44 ASN cc_start: 0.9108 (m-40) cc_final: 0.8776 (t0) REVERT: AA 66 PHE cc_start: 0.8575 (m-10) cc_final: 0.8221 (m-10) REVERT: AB 44 ASN cc_start: 0.9211 (m-40) cc_final: 0.8925 (p0) REVERT: AB 62 MET cc_start: 0.9017 (mmm) cc_final: 0.8745 (mmm) REVERT: AB 95 LYS cc_start: 0.8571 (mmmt) cc_final: 0.8285 (mptt) REVERT: AC 44 ASN cc_start: 0.9123 (m-40) cc_final: 0.8807 (t0) REVERT: AD 44 ASN cc_start: 0.9133 (m-40) cc_final: 0.8797 (p0) REVERT: AE 44 ASN cc_start: 0.8994 (m-40) cc_final: 0.8681 (t0) REVERT: AF 44 ASN cc_start: 0.9052 (m-40) cc_final: 0.8776 (p0) REVERT: AG 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8758 (p0) REVERT: AG 95 LYS cc_start: 0.8493 (mmmt) cc_final: 0.8133 (mptt) REVERT: AH 44 ASN cc_start: 0.9061 (m-40) cc_final: 0.8749 (t0) REVERT: AI 44 ASN cc_start: 0.9027 (m-40) cc_final: 0.8721 (p0) REVERT: AJ 44 ASN cc_start: 0.9045 (m-40) cc_final: 0.8765 (t0) REVERT: AK 44 ASN cc_start: 0.9014 (m-40) cc_final: 0.8688 (t0) REVERT: AL 44 ASN cc_start: 0.9063 (m-40) cc_final: 0.8734 (p0) REVERT: AM 44 ASN cc_start: 0.9152 (m-40) cc_final: 0.8819 (p0) REVERT: AN 44 ASN cc_start: 0.9055 (m-40) cc_final: 0.8657 (p0) REVERT: AO 44 ASN cc_start: 0.9154 (m-40) cc_final: 0.8833 (t0) REVERT: AP 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8707 (t0) REVERT: AQ 44 ASN cc_start: 0.9015 (m-40) cc_final: 0.8633 (p0) REVERT: AR 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8778 (t0) REVERT: AS 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8862 (p0) REVERT: AT 44 ASN cc_start: 0.9134 (m-40) cc_final: 0.8814 (t0) REVERT: AU 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8748 (t0) REVERT: AV 44 ASN cc_start: 0.9029 (m-40) cc_final: 0.8657 (p0) REVERT: AW 34 PHE cc_start: 0.8766 (t80) cc_final: 0.8462 (t80) REVERT: AW 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8696 (p0) REVERT: AX 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8826 (p0) REVERT: AY 44 ASN cc_start: 0.9119 (m-40) cc_final: 0.8730 (t0) REVERT: A0 44 ASN cc_start: 0.9022 (m-40) cc_final: 0.8795 (p0) REVERT: A1 44 ASN cc_start: 0.8983 (m-40) cc_final: 0.8673 (t0) REVERT: A2 44 ASN cc_start: 0.9080 (m-40) cc_final: 0.8800 (p0) REVERT: A2 93 MET cc_start: 0.9096 (tpp) cc_final: 0.8682 (tpp) REVERT: A3 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8743 (t0) REVERT: A4 44 ASN cc_start: 0.9035 (m-40) cc_final: 0.8721 (t0) REVERT: A5 44 ASN cc_start: 0.8989 (m-40) cc_final: 0.8769 (p0) REVERT: A7 44 ASN cc_start: 0.9089 (m-40) cc_final: 0.8683 (t0) REVERT: A8 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8744 (t0) REVERT: A8 62 MET cc_start: 0.9013 (mmm) cc_final: 0.8794 (mmm) REVERT: A9 5 THR cc_start: 0.7700 (p) cc_final: 0.6983 (p) REVERT: A9 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8795 (t0) REVERT: A9 94 GLU cc_start: 0.8261 (pm20) cc_final: 0.8035 (pm20) REVERT: A9 95 LYS cc_start: 0.8527 (mmmt) cc_final: 0.7992 (mmmt) REVERT: BA 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8844 (p0) REVERT: BB 44 ASN cc_start: 0.9021 (m-40) cc_final: 0.8734 (p0) REVERT: BC 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8753 (p0) REVERT: BC 95 LYS cc_start: 0.8424 (mmmt) cc_final: 0.8185 (mmmt) REVERT: A 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8728 (t0) REVERT: BD 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8774 (t0) REVERT: BE 44 ASN cc_start: 0.9111 (m-40) cc_final: 0.8827 (p0) REVERT: BF 44 ASN cc_start: 0.9018 (m-40) cc_final: 0.8757 (p0) REVERT: BF 95 LYS cc_start: 0.8471 (mmmt) cc_final: 0.8129 (mmmt) REVERT: BG 44 ASN cc_start: 0.9095 (m-40) cc_final: 0.8809 (p0) REVERT: BH 44 ASN cc_start: 0.8983 (m-40) cc_final: 0.8677 (p0) REVERT: BI 44 ASN cc_start: 0.9013 (m-40) cc_final: 0.8638 (t0) REVERT: BI 95 LYS cc_start: 0.8435 (mmmt) cc_final: 0.7780 (mmmt) REVERT: BJ 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8818 (p0) REVERT: BJ 62 MET cc_start: 0.8973 (mmp) cc_final: 0.8606 (mmp) REVERT: BJ 66 PHE cc_start: 0.8479 (m-10) cc_final: 0.8025 (m-10) REVERT: BK 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8678 (t0) REVERT: BL 44 ASN cc_start: 0.9011 (m-40) cc_final: 0.8734 (t0) REVERT: BM 44 ASN cc_start: 0.9082 (m-40) cc_final: 0.8771 (p0) REVERT: BM 95 LYS cc_start: 0.8562 (mmmt) cc_final: 0.8262 (mmmt) REVERT: BN 44 ASN cc_start: 0.9154 (m-40) cc_final: 0.8890 (p0) REVERT: BO 44 ASN cc_start: 0.9046 (m-40) cc_final: 0.8771 (p0) REVERT: BP 44 ASN cc_start: 0.9062 (m-40) cc_final: 0.8745 (t0) REVERT: BQ 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8784 (p0) REVERT: BR 5 THR cc_start: 0.7891 (p) cc_final: 0.7519 (p) REVERT: BR 66 PHE cc_start: 0.8414 (m-10) cc_final: 0.7842 (m-10) REVERT: BR 95 LYS cc_start: 0.8495 (mmmt) cc_final: 0.8266 (mmmt) REVERT: BS 44 ASN cc_start: 0.9197 (m-40) cc_final: 0.8837 (t0) REVERT: BU 44 ASN cc_start: 0.9115 (m-40) cc_final: 0.8789 (t0) REVERT: BU 95 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8298 (mptt) REVERT: BV 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8772 (t0) REVERT: BW 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8752 (p0) REVERT: BY 44 ASN cc_start: 0.9060 (m-40) cc_final: 0.8703 (t0) REVERT: BZ 44 ASN cc_start: 0.9044 (m-40) cc_final: 0.8799 (p0) REVERT: B0 34 PHE cc_start: 0.8807 (t80) cc_final: 0.8513 (t80) REVERT: B0 44 ASN cc_start: 0.9054 (m-40) cc_final: 0.8773 (t0) REVERT: B1 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8794 (p0) REVERT: B1 62 MET cc_start: 0.8816 (mmp) cc_final: 0.8418 (mtm) REVERT: B2 44 ASN cc_start: 0.9163 (m-40) cc_final: 0.8778 (t0) REVERT: B2 62 MET cc_start: 0.8869 (mmm) cc_final: 0.8643 (mmm) REVERT: B3 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8723 (t0) REVERT: B4 34 PHE cc_start: 0.8561 (t80) cc_final: 0.8337 (t80) REVERT: B4 44 ASN cc_start: 0.9002 (m-40) cc_final: 0.8750 (p0) REVERT: B4 62 MET cc_start: 0.8724 (mmp) cc_final: 0.8503 (mtm) REVERT: B4 95 LYS cc_start: 0.8390 (mmmt) cc_final: 0.8152 (mmmt) REVERT: B5 44 ASN cc_start: 0.9178 (m-40) cc_final: 0.8777 (t0) REVERT: B5 95 LYS cc_start: 0.8398 (mmmt) cc_final: 0.8122 (mmmt) REVERT: B6 44 ASN cc_start: 0.9135 (m-40) cc_final: 0.8801 (t0) REVERT: B8 44 ASN cc_start: 0.9097 (m-40) cc_final: 0.8688 (t0) REVERT: B9 44 ASN cc_start: 0.9077 (m-40) cc_final: 0.8812 (p0) REVERT: CA 44 ASN cc_start: 0.9085 (m-40) cc_final: 0.8670 (t0) REVERT: CB 44 ASN cc_start: 0.9041 (m-40) cc_final: 0.8767 (p0) REVERT: CC 8 PHE cc_start: 0.7246 (t80) cc_final: 0.6883 (t80) REVERT: CD 44 ASN cc_start: 0.9145 (m-40) cc_final: 0.8807 (t0) REVERT: CE 44 ASN cc_start: 0.9070 (m-40) cc_final: 0.8756 (p0) REVERT: CF 44 ASN cc_start: 0.9150 (m-40) cc_final: 0.8784 (t0) REVERT: CG 44 ASN cc_start: 0.9104 (m-40) cc_final: 0.8819 (p0) REVERT: CH 34 PHE cc_start: 0.8596 (t80) cc_final: 0.8362 (t80) REVERT: CH 44 ASN cc_start: 0.9028 (m-40) cc_final: 0.8796 (p0) REVERT: CI 44 ASN cc_start: 0.9125 (m-40) cc_final: 0.8744 (t0) REVERT: CJ 44 ASN cc_start: 0.9116 (m-40) cc_final: 0.8739 (p0) REVERT: CK 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8791 (p0) REVERT: CL 44 ASN cc_start: 0.9136 (m-40) cc_final: 0.8702 (t0) REVERT: CM 44 ASN cc_start: 0.9010 (m-40) cc_final: 0.8684 (t0) REVERT: CN 44 ASN cc_start: 0.9004 (m-40) cc_final: 0.8775 (t0) REVERT: CO 44 ASN cc_start: 0.9039 (m-40) cc_final: 0.8818 (p0) REVERT: CP 44 ASN cc_start: 0.9130 (m-40) cc_final: 0.8802 (t0) REVERT: CQ 5 THR cc_start: 0.7749 (p) cc_final: 0.7369 (t) REVERT: CQ 44 ASN cc_start: 0.9172 (m-40) cc_final: 0.8781 (t0) REVERT: CR 44 ASN cc_start: 0.8989 (m-40) cc_final: 0.8670 (p0) REVERT: CS 44 ASN cc_start: 0.9103 (m-40) cc_final: 0.8745 (t0) REVERT: CT 44 ASN cc_start: 0.9096 (m-40) cc_final: 0.8776 (p0) REVERT: CV 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8725 (t0) REVERT: CW 44 ASN cc_start: 0.9066 (m-40) cc_final: 0.8782 (p0) REVERT: CX 44 ASN cc_start: 0.9094 (m-40) cc_final: 0.8804 (p0) REVERT: CY 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8780 (p0) REVERT: CZ 44 ASN cc_start: 0.9141 (m-40) cc_final: 0.8738 (t0) REVERT: C0 44 ASN cc_start: 0.9138 (m-40) cc_final: 0.8687 (t0) REVERT: C1 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8800 (p0) REVERT: C2 44 ASN cc_start: 0.9148 (m-40) cc_final: 0.8795 (t0) REVERT: C3 44 ASN cc_start: 0.9029 (m-40) cc_final: 0.8777 (p0) REVERT: C4 44 ASN cc_start: 0.9202 (m-40) cc_final: 0.8828 (t0) REVERT: C5 44 ASN cc_start: 0.9099 (m-40) cc_final: 0.8773 (t0) REVERT: C6 44 ASN cc_start: 0.9132 (m-40) cc_final: 0.8752 (p0) REVERT: C7 44 ASN cc_start: 0.9144 (m-40) cc_final: 0.8754 (t0) REVERT: C8 44 ASN cc_start: 0.9167 (m-40) cc_final: 0.8875 (p0) REVERT: C9 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8729 (t0) REVERT: C9 62 MET cc_start: 0.8854 (mmp) cc_final: 0.8599 (mtm) REVERT: DA 44 ASN cc_start: 0.9109 (m-40) cc_final: 0.8683 (t0) REVERT: DC 44 ASN cc_start: 0.9124 (m-40) cc_final: 0.8792 (t0) REVERT: DD 44 ASN cc_start: 0.9184 (m-40) cc_final: 0.8922 (p0) REVERT: DE 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8657 (t0) REVERT: DF 44 ASN cc_start: 0.9117 (m-40) cc_final: 0.8730 (t0) REVERT: DH 44 ASN cc_start: 0.9180 (m-40) cc_final: 0.8757 (t0) REVERT: DH 62 MET cc_start: 0.8994 (mmm) cc_final: 0.8725 (mtm) REVERT: DI 44 ASN cc_start: 0.9112 (m-40) cc_final: 0.8880 (p0) REVERT: DJ 44 ASN cc_start: 0.9165 (m-40) cc_final: 0.8840 (t0) REVERT: DK 44 ASN cc_start: 0.9047 (m-40) cc_final: 0.8757 (t0) REVERT: DL 44 ASN cc_start: 0.9121 (m-40) cc_final: 0.8871 (p0) REVERT: DM 44 ASN cc_start: 0.9056 (m-40) cc_final: 0.8740 (t0) REVERT: DN 44 ASN cc_start: 0.9060 (m-40) cc_final: 0.8711 (t0) REVERT: DO 44 ASN cc_start: 0.9034 (m-40) cc_final: 0.8677 (p0) REVERT: DO 62 MET cc_start: 0.8956 (mmp) cc_final: 0.8632 (mtm) REVERT: DP 44 ASN cc_start: 0.9101 (m-40) cc_final: 0.8743 (t0) REVERT: DQ 44 ASN cc_start: 0.9093 (m-40) cc_final: 0.8722 (t0) REVERT: DR 44 ASN cc_start: 0.9164 (m-40) cc_final: 0.8817 (t0) REVERT: DR 73 TYR cc_start: 0.9102 (m-10) cc_final: 0.8884 (m-10) REVERT: DR 95 LYS cc_start: 0.8529 (mmmt) cc_final: 0.8128 (mmmt) REVERT: DS 44 ASN cc_start: 0.9175 (m-40) cc_final: 0.8849 (t0) REVERT: DT 44 ASN cc_start: 0.9171 (m-40) cc_final: 0.8941 (p0) REVERT: DT 95 LYS cc_start: 0.8239 (mmtt) cc_final: 0.8000 (mmmt) REVERT: DU 5 THR cc_start: 0.7774 (p) cc_final: 0.7457 (p) REVERT: DU 44 ASN cc_start: 0.9041 (m-40) cc_final: 0.8684 (t0) REVERT: DV 44 ASN cc_start: 0.9120 (m-40) cc_final: 0.8786 (p0) REVERT: DV 66 PHE cc_start: 0.8390 (m-10) cc_final: 0.7925 (m-10) REVERT: DW 44 ASN cc_start: 0.9181 (m-40) cc_final: 0.8787 (t0) REVERT: DX 44 ASN cc_start: 0.9224 (m-40) cc_final: 0.8846 (t0) REVERT: D2 44 ASN cc_start: 0.9074 (m-40) cc_final: 0.8731 (t0) REVERT: D2 95 LYS cc_start: 0.8400 (mmmt) cc_final: 0.8106 (mmmt) outliers start: 0 outliers final: 0 residues processed: 2541 average time/residue: 1.1329 time to fit residues: 5088.8094 Evaluate side-chains 2175 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2175 time to evaluate : 10.988 ------------------------------------------------------------------------------- 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: 7.9990 chunk 1134 optimal weight: 0.8980 chunk 1521 optimal weight: 0.0370 chunk 437 optimal weight: 5.9990 chunk 1316 optimal weight: 2.9990 chunk 210 optimal weight: 2.9990 chunk 396 optimal weight: 0.0370 chunk 1430 optimal weight: 1.9990 chunk 598 optimal weight: 3.9990 chunk 1468 optimal weight: 6.9990 chunk 181 optimal weight: 1.9990 overall best weight: 0.9940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 60 ASN Q 60 ASN R 56 HIS R 60 ASN Z 56 HIS 4 56 HIS 5 56 HIS 5 60 ASN 9 56 HIS 9 60 ASN w 60 ASN x 56 HIS x 60 ASN AD 56 HIS AD 60 ASN AJ 56 HIS AK 56 HIS AR 60 ASN AU 56 HIS A9 60 ASN BN 56 HIS BS 56 HIS BS 60 ASN BT 56 HIS BV 56 HIS BZ 60 ASN CK 60 ASN CL 56 HIS CL 60 ASN CW 56 HIS CW 60 ASN CX 60 ASN C0 56 HIS C2 56 HIS C8 56 HIS DL 56 HIS DS 60 ASN DT 56 HIS Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.053755 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2865 r_free = 0.2865 target = 0.043323 restraints weight = 595769.519| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.044828 restraints weight = 341478.622| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.2946 r_free = 0.2946 target = 0.045941 restraints weight = 232334.432| |-----------------------------------------------------------------------------| r_work (final): 0.2935 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.3778 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 140200 Z= 0.207 Angle : 0.705 12.071 191800 Z= 0.349 Chirality : 0.046 0.202 25200 Planarity : 0.006 0.055 23000 Dihedral : 4.146 32.718 19000 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.99 (0.06), residues: 18400 helix: 3.08 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.87 (0.05), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISDX 56 PHE 0.031 0.002 PHE 0 68 TYR 0.007 0.000 TYRDN 73 =============================================================================== Job complete usr+sys time: 57740.09 seconds wall clock time: 995 minutes 35.67 seconds (59735.67 seconds total)