Starting phenix.real_space_refine on Sun Mar 17 18:15:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7roc_24591/03_2024/7roc_24591.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.018 sd= 0.096 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: 0.34s 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: 52.58, per 1000 atoms: 0.38 Number of scatterers: 137200 At special positions: 0 Unit cell: (313.5, 313.5, 187, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 400 16.00 O 24000 8.00 N 20200 7.00 C 92600 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 45.09 Conformation dependent library (CDL) restraints added in 18.9 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: 6.64 Creating SS restraints... Processing helix chain 'A' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA A 37 " --> pdb=" O ILE A 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE A 81 " --> pdb=" O GLY A 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL A 82 " --> pdb=" O VAL A 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU A 94 " --> pdb=" O SER A 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE A 96 " --> pdb=" O ILE A 92 " (cutoff:3.500A) Processing helix chain 'B' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA B 37 " --> pdb=" O ILE B 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY B 80 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE B 81 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL B 82 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU B 94 " --> pdb=" O SER B 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE B 96 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA C 37 " --> pdb=" O ILE C 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY C 80 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE C 81 " --> pdb=" O GLY C 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL C 82 " --> pdb=" O VAL C 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU C 94 " --> pdb=" O SER C 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE C 96 " --> pdb=" O ILE C 92 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA D 37 " --> pdb=" O ILE D 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY D 80 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE D 81 " --> pdb=" O GLY D 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL D 82 " --> pdb=" O VAL D 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU D 94 " --> pdb=" O SER D 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE D 96 " --> pdb=" O ILE D 92 " (cutoff:3.500A) Processing helix chain 'E' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA E 37 " --> pdb=" O ILE E 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY E 80 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE E 81 " --> pdb=" O GLY E 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL E 82 " --> pdb=" O VAL E 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU E 94 " --> pdb=" O SER E 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE E 96 " --> pdb=" O ILE E 92 " (cutoff:3.500A) Processing helix chain 'F' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA F 37 " --> pdb=" O ILE F 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY F 80 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE F 81 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL F 82 " --> pdb=" O VAL F 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU F 94 " --> pdb=" O SER F 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE F 96 " --> pdb=" O ILE F 92 " (cutoff:3.500A) Processing helix chain 'G' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA G 37 " --> pdb=" O ILE G 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE G 81 " --> pdb=" O GLY G 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL G 82 " --> pdb=" O VAL G 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU G 94 " --> pdb=" O SER G 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE G 96 " --> pdb=" O ILE G 92 " (cutoff:3.500A) Processing helix chain 'H' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA H 37 " --> pdb=" O ILE H 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY H 80 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE H 81 " --> pdb=" O GLY H 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL H 82 " --> pdb=" O VAL H 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU H 94 " --> pdb=" O SER H 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE H 96 " --> pdb=" O ILE H 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA I 37 " --> pdb=" O ILE I 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY I 80 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE I 81 " --> pdb=" O GLY I 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL I 82 " --> pdb=" O VAL I 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE I 96 " --> pdb=" O ILE I 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA J 37 " --> pdb=" O ILE J 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE J 81 " --> pdb=" O GLY J 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL J 82 " --> pdb=" O VAL J 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU J 94 " --> pdb=" O SER J 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE J 96 " --> pdb=" O ILE J 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA K 37 " --> pdb=" O ILE K 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY K 80 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE K 81 " --> pdb=" O GLY K 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL K 82 " --> pdb=" O VAL K 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU K 94 " --> pdb=" O SER K 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE K 96 " --> pdb=" O ILE K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA L 37 " --> pdb=" O ILE L 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY L 80 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE L 81 " --> pdb=" O GLY L 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL L 82 " --> pdb=" O VAL L 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU L 94 " --> pdb=" O SER L 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE L 96 " --> pdb=" O ILE L 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA M 37 " --> pdb=" O ILE M 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY M 80 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE M 81 " --> pdb=" O GLY M 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL M 82 " --> pdb=" O VAL M 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU M 94 " --> pdb=" O SER M 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE M 96 " --> pdb=" O ILE M 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA N 37 " --> pdb=" O ILE N 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY N 80 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE N 81 " --> pdb=" O GLY N 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL N 82 " --> pdb=" O VAL N 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU N 94 " --> pdb=" O SER N 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE N 96 " --> pdb=" O ILE N 92 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA O 37 " --> pdb=" O ILE O 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY O 80 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE O 81 " --> pdb=" O GLY O 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU O 94 " --> pdb=" O SER O 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE O 96 " --> pdb=" O ILE O 92 " (cutoff:3.500A) Processing helix chain 'P' and resid 9 through 42 removed outlier: 3.605A pdb=" N ALA P 37 " --> pdb=" O ILE P 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY P 80 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE P 81 " --> pdb=" O GLY P 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL P 82 " --> pdb=" O VAL P 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU P 94 " --> pdb=" O SER P 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE P 96 " --> pdb=" O ILE P 92 " (cutoff:3.500A) Processing helix chain 'Q' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA Q 37 " --> pdb=" O ILE Q 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY Q 80 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE Q 81 " --> pdb=" O GLY Q 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL Q 82 " --> pdb=" O VAL Q 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU Q 94 " --> pdb=" O SER Q 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE Q 96 " --> pdb=" O ILE Q 92 " (cutoff:3.500A) Processing helix chain 'R' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA R 37 " --> pdb=" O ILE R 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY R 80 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL R 82 " --> pdb=" O VAL R 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU R 94 " --> pdb=" O SER R 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE R 96 " --> pdb=" O ILE R 92 " (cutoff:3.500A) Processing helix chain 'S' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA S 37 " --> pdb=" O ILE S 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY S 80 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE S 81 " --> pdb=" O GLY S 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL S 82 " --> pdb=" O VAL S 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU S 94 " --> pdb=" O SER S 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE S 96 " --> pdb=" O ILE S 92 " (cutoff:3.500A) Processing helix chain 'T' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA T 37 " --> pdb=" O ILE T 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY T 80 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE T 81 " --> pdb=" O GLY T 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL T 82 " --> pdb=" O VAL T 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE T 96 " --> pdb=" O ILE T 92 " (cutoff:3.500A) Processing helix chain 'U' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA U 37 " --> pdb=" O ILE U 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY U 80 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE U 81 " --> pdb=" O GLY U 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL U 82 " --> pdb=" O VAL U 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU U 94 " --> pdb=" O SER U 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE U 96 " --> pdb=" O ILE U 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA V 37 " --> pdb=" O ILE V 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY V 80 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE V 81 " --> pdb=" O GLY V 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL V 82 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU V 94 " --> pdb=" O SER V 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE V 96 " --> pdb=" O ILE V 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA W 37 " --> pdb=" O ILE W 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE W 81 " --> pdb=" O GLY W 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL W 82 " --> pdb=" O VAL W 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU W 94 " --> pdb=" O SER W 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE W 96 " --> pdb=" O ILE W 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA X 37 " --> pdb=" O ILE X 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY X 80 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE X 81 " --> pdb=" O GLY X 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL X 82 " --> pdb=" O VAL X 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU X 94 " --> pdb=" O SER X 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE X 96 " --> pdb=" O ILE X 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA Y 37 " --> pdb=" O ILE Y 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE Y 81 " --> pdb=" O GLY Y 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL Y 82 " --> pdb=" O VAL Y 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE Y 96 " --> pdb=" O ILE Y 92 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA Z 37 " --> pdb=" O ILE Z 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY Z 80 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE Z 81 " --> pdb=" O GLY Z 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL Z 82 " --> pdb=" O VAL Z 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU Z 94 " --> pdb=" O SER Z 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE Z 96 " --> pdb=" O ILE Z 92 " (cutoff:3.500A) Processing helix chain '0' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA 0 37 " --> pdb=" O ILE 0 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY 0 80 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE 0 81 " --> pdb=" O GLY 0 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 0 82 " --> pdb=" O VAL 0 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 0 94 " --> pdb=" O SER 0 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 0 96 " --> pdb=" O ILE 0 92 " (cutoff:3.500A) Processing helix chain '1' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 1 37 " --> pdb=" O ILE 1 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY 1 80 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 1 81 " --> pdb=" O GLY 1 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 1 82 " --> pdb=" O VAL 1 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 1 94 " --> pdb=" O SER 1 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE 1 96 " --> pdb=" O ILE 1 92 " (cutoff:3.500A) Processing helix chain '2' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 2 37 " --> pdb=" O ILE 2 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY 2 80 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 2 81 " --> pdb=" O GLY 2 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 2 82 " --> pdb=" O VAL 2 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 2 94 " --> pdb=" O SER 2 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 2 96 " --> pdb=" O ILE 2 92 " (cutoff:3.500A) Processing helix chain '3' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 3 37 " --> pdb=" O ILE 3 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY 3 80 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 3 81 " --> pdb=" O GLY 3 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 3 82 " --> pdb=" O VAL 3 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 3 94 " --> pdb=" O SER 3 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE 3 96 " --> pdb=" O ILE 3 92 " (cutoff:3.500A) Processing helix chain '4' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA 4 37 " --> pdb=" O ILE 4 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE 4 81 " --> pdb=" O GLY 4 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL 4 82 " --> pdb=" O VAL 4 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 4 94 " --> pdb=" O SER 4 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE 4 96 " --> pdb=" O ILE 4 92 " (cutoff:3.500A) Processing helix chain '5' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 5 37 " --> pdb=" O ILE 5 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY 5 80 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE 5 81 " --> pdb=" O GLY 5 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 5 82 " --> pdb=" O VAL 5 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 5 94 " --> pdb=" O SER 5 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 5 96 " --> pdb=" O ILE 5 92 " (cutoff:3.500A) Processing helix chain '6' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA 6 37 " --> pdb=" O ILE 6 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY 6 80 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 6 81 " --> pdb=" O GLY 6 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 6 82 " --> pdb=" O VAL 6 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 6 94 " --> pdb=" O SER 6 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 6 96 " --> pdb=" O ILE 6 92 " (cutoff:3.500A) Processing helix chain '7' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA 7 37 " --> pdb=" O ILE 7 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY 7 80 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 7 81 " --> pdb=" O GLY 7 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 7 96 " --> pdb=" O ILE 7 92 " (cutoff:3.500A) Processing helix chain '8' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 8 37 " --> pdb=" O ILE 8 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY 8 80 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE 8 81 " --> pdb=" O GLY 8 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 8 82 " --> pdb=" O VAL 8 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 8 94 " --> pdb=" O SER 8 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 8 96 " --> pdb=" O ILE 8 92 " (cutoff:3.500A) Processing helix chain '9' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA 9 37 " --> pdb=" O ILE 9 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY 9 80 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE 9 81 " --> pdb=" O GLY 9 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 9 82 " --> pdb=" O VAL 9 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU 9 94 " --> pdb=" O SER 9 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE 9 96 " --> pdb=" O ILE 9 92 " (cutoff:3.500A) Processing helix chain 'a' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA a 37 " --> pdb=" O ILE a 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY a 80 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE a 81 " --> pdb=" O GLY a 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL a 82 " --> pdb=" O VAL a 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU a 94 " --> pdb=" O SER a 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE a 96 " --> pdb=" O ILE a 92 " (cutoff:3.500A) Processing helix chain 'b' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA b 37 " --> pdb=" O ILE b 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY b 80 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE b 81 " --> pdb=" O GLY b 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL b 82 " --> pdb=" O VAL b 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU b 94 " --> pdb=" O SER b 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE b 96 " --> pdb=" O ILE b 92 " (cutoff:3.500A) Processing helix chain 'c' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA c 37 " --> pdb=" O ILE c 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY c 80 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE c 81 " --> pdb=" O GLY c 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL c 82 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU c 94 " --> pdb=" O SER c 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE c 96 " --> pdb=" O ILE c 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA d 37 " --> pdb=" O ILE d 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY d 80 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE d 81 " --> pdb=" O GLY d 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL d 82 " --> pdb=" O VAL d 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU d 94 " --> pdb=" O SER d 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE d 96 " --> pdb=" O ILE d 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA e 37 " --> pdb=" O ILE e 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY e 80 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE e 81 " --> pdb=" O GLY e 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL e 82 " --> pdb=" O VAL e 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU e 94 " --> pdb=" O SER e 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE e 96 " --> pdb=" O ILE e 92 " (cutoff:3.500A) Processing helix chain 'f' and resid 9 through 42 removed outlier: 3.605A pdb=" N ALA f 37 " --> pdb=" O ILE f 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY f 80 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE f 81 " --> pdb=" O GLY f 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL f 82 " --> pdb=" O VAL f 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU f 94 " --> pdb=" O SER f 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE f 96 " --> pdb=" O ILE f 92 " (cutoff:3.500A) Processing helix chain 'g' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA g 37 " --> pdb=" O ILE g 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY g 80 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE g 81 " --> pdb=" O GLY g 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL g 82 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU g 94 " --> pdb=" O SER g 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE g 96 " --> pdb=" O ILE g 92 " (cutoff:3.500A) Processing helix chain 'h' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA h 37 " --> pdb=" O ILE h 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY h 80 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE h 81 " --> pdb=" O GLY h 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL h 82 " --> pdb=" O VAL h 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU h 94 " --> pdb=" O SER h 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE h 96 " --> pdb=" O ILE h 92 " (cutoff:3.500A) Processing helix chain 'i' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA i 37 " --> pdb=" O ILE i 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY i 80 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE i 81 " --> pdb=" O GLY i 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL i 82 " --> pdb=" O VAL i 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU i 94 " --> pdb=" O SER i 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE i 96 " --> pdb=" O ILE i 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA j 37 " --> pdb=" O ILE j 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE j 81 " --> pdb=" O GLY j 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL j 82 " --> pdb=" O VAL j 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU j 94 " --> pdb=" O SER j 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE j 96 " --> pdb=" O ILE j 92 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA k 37 " --> pdb=" O ILE k 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY k 80 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE k 81 " --> pdb=" O GLY k 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL k 82 " --> pdb=" O VAL k 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU k 94 " --> pdb=" O SER k 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE k 96 " --> pdb=" O ILE k 92 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA l 37 " --> pdb=" O ILE l 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY l 80 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE l 81 " --> pdb=" O GLY l 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL l 82 " --> pdb=" O VAL l 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU l 94 " --> pdb=" O SER l 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE l 96 " --> pdb=" O ILE l 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA m 37 " --> pdb=" O ILE m 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY m 80 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE m 81 " --> pdb=" O GLY m 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL m 82 " --> pdb=" O VAL m 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU m 94 " --> pdb=" O SER m 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE m 96 " --> pdb=" O ILE m 92 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA n 37 " --> pdb=" O ILE n 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY n 80 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE n 81 " --> pdb=" O GLY n 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE n 96 " --> pdb=" O ILE n 92 " (cutoff:3.500A) Processing helix chain 'o' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA o 37 " --> pdb=" O ILE o 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY o 80 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE o 81 " --> pdb=" O GLY o 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU o 94 " --> pdb=" O SER o 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE o 96 " --> pdb=" O ILE o 92 " (cutoff:3.500A) Processing helix chain 'p' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA p 37 " --> pdb=" O ILE p 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY p 80 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE p 81 " --> pdb=" O GLY p 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL p 82 " --> pdb=" O VAL p 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU p 94 " --> pdb=" O SER p 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE p 96 " --> pdb=" O ILE p 92 " (cutoff:3.500A) Processing helix chain 'q' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA q 37 " --> pdb=" O ILE q 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY q 80 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE q 81 " --> pdb=" O GLY q 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL q 82 " --> pdb=" O VAL q 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU q 94 " --> pdb=" O SER q 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE q 96 " --> pdb=" O ILE q 92 " (cutoff:3.500A) Processing helix chain 'r' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA r 37 " --> pdb=" O ILE r 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY r 80 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE r 81 " --> pdb=" O GLY r 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL r 82 " --> pdb=" O VAL r 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE r 96 " --> pdb=" O ILE r 92 " (cutoff:3.500A) Processing helix chain 's' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA s 37 " --> pdb=" O ILE s 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY s 80 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE s 81 " --> pdb=" O GLY s 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL s 82 " --> pdb=" O VAL s 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU s 94 " --> pdb=" O SER s 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE s 96 " --> pdb=" O ILE s 92 " (cutoff:3.500A) Processing helix chain 't' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA t 37 " --> pdb=" O ILE t 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY t 80 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE t 81 " --> pdb=" O GLY t 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL t 82 " --> pdb=" O VAL t 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE t 96 " --> pdb=" O ILE t 92 " (cutoff:3.500A) Processing helix chain 'u' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA u 37 " --> pdb=" O ILE u 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY u 80 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE u 81 " --> pdb=" O GLY u 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL u 82 " --> pdb=" O VAL u 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU u 94 " --> pdb=" O SER u 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE u 96 " --> pdb=" O ILE u 92 " (cutoff:3.500A) Processing helix chain 'v' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA v 37 " --> pdb=" O ILE v 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY v 80 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE v 81 " --> pdb=" O GLY v 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL v 82 " --> pdb=" O VAL v 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU v 94 " --> pdb=" O SER v 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE v 96 " --> pdb=" O ILE v 92 " (cutoff:3.500A) Processing helix chain 'w' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA w 37 " --> pdb=" O ILE w 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY w 80 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE w 81 " --> pdb=" O GLY w 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL w 82 " --> pdb=" O VAL w 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU w 94 " --> pdb=" O SER w 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE w 96 " --> pdb=" O ILE w 92 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA x 37 " --> pdb=" O ILE x 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLY x 80 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE x 81 " --> pdb=" O GLY x 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL x 82 " --> pdb=" O VAL x 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU x 94 " --> pdb=" O SER x 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE x 96 " --> pdb=" O ILE x 92 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALA y 37 " --> pdb=" O ILE y 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY y 80 " --> pdb=" O LEU y 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE y 81 " --> pdb=" O GLY y 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL y 82 " --> pdb=" O VAL y 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU y 94 " --> pdb=" O SER y 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHE y 96 " --> pdb=" O ILE y 92 " (cutoff:3.500A) Processing helix chain 'z' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALA z 37 " --> pdb=" O ILE z 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLY z 80 " --> pdb=" O LEU z 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE z 81 " --> pdb=" O GLY z 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL z 82 " --> pdb=" O VAL z 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU z 94 " --> pdb=" O SER z 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHE z 96 " --> pdb=" O ILE z 92 " (cutoff:3.500A) Processing helix chain 'AA' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAA 37 " --> pdb=" O ILEAA 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAA 80 " --> pdb=" O LEUAA 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAA 81 " --> pdb=" O GLYAA 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAA 82 " --> pdb=" O VALAA 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAA 94 " --> pdb=" O SERAA 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAA 96 " --> pdb=" O ILEAA 92 " (cutoff:3.500A) Processing helix chain 'AB' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAB 37 " --> pdb=" O ILEAB 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAB 80 " --> pdb=" O LEUAB 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAB 81 " --> pdb=" O GLYAB 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAB 82 " --> pdb=" O VALAB 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAB 94 " --> pdb=" O SERAB 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAB 96 " --> pdb=" O ILEAB 92 " (cutoff:3.500A) Processing helix chain 'AC' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAC 37 " --> pdb=" O ILEAC 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAC 80 " --> pdb=" O LEUAC 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAC 81 " --> pdb=" O GLYAC 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAC 82 " --> pdb=" O VALAC 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAC 94 " --> pdb=" O SERAC 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAC 96 " --> pdb=" O ILEAC 92 " (cutoff:3.500A) Processing helix chain 'AD' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAD 37 " --> pdb=" O ILEAD 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAD 80 " --> pdb=" O LEUAD 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAD 81 " --> pdb=" O GLYAD 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAD 82 " --> pdb=" O VALAD 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAD 94 " --> pdb=" O SERAD 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAD 96 " --> pdb=" O ILEAD 92 " (cutoff:3.500A) Processing helix chain 'AE' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAE 37 " --> pdb=" O ILEAE 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAE 80 " --> pdb=" O LEUAE 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAE 81 " --> pdb=" O GLYAE 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAE 82 " --> pdb=" O VALAE 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAE 94 " --> pdb=" O SERAE 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAE 96 " --> pdb=" O ILEAE 92 " (cutoff:3.500A) Processing helix chain 'AF' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAF 37 " --> pdb=" O ILEAF 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAF 80 " --> pdb=" O LEUAF 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAF 81 " --> pdb=" O GLYAF 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAF 82 " --> pdb=" O VALAF 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAF 94 " --> pdb=" O SERAF 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAF 96 " --> pdb=" O ILEAF 92 " (cutoff:3.500A) Processing helix chain 'AG' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAG 37 " --> pdb=" O ILEAG 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAG 80 " --> pdb=" O LEUAG 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAG 81 " --> pdb=" O GLYAG 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAG 82 " --> pdb=" O VALAG 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAG 94 " --> pdb=" O SERAG 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAG 96 " --> pdb=" O ILEAG 92 " (cutoff:3.500A) Processing helix chain 'AH' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAH 37 " --> pdb=" O ILEAH 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAH 80 " --> pdb=" O LEUAH 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAH 81 " --> pdb=" O GLYAH 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAH 82 " --> pdb=" O VALAH 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAH 94 " --> pdb=" O SERAH 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEAH 96 " --> pdb=" O ILEAH 92 " (cutoff:3.500A) Processing helix chain 'AI' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAI 37 " --> pdb=" O ILEAI 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAI 80 " --> pdb=" O LEUAI 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAI 81 " --> pdb=" O GLYAI 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAI 82 " --> pdb=" O VALAI 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAI 94 " --> pdb=" O SERAI 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAI 96 " --> pdb=" O ILEAI 92 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAJ 37 " --> pdb=" O ILEAJ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAJ 80 " --> pdb=" O LEUAJ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAJ 81 " --> pdb=" O GLYAJ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAJ 82 " --> pdb=" O VALAJ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAJ 94 " --> pdb=" O SERAJ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAJ 96 " --> pdb=" O ILEAJ 92 " (cutoff:3.500A) Processing helix chain 'AK' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAK 37 " --> pdb=" O ILEAK 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAK 80 " --> pdb=" O LEUAK 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAK 81 " --> pdb=" O GLYAK 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAK 82 " --> pdb=" O VALAK 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAK 94 " --> pdb=" O SERAK 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAK 96 " --> pdb=" O ILEAK 92 " (cutoff:3.500A) Processing helix chain 'AL' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAL 37 " --> pdb=" O ILEAL 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAL 80 " --> pdb=" O LEUAL 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAL 81 " --> pdb=" O GLYAL 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAL 82 " --> pdb=" O VALAL 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAL 94 " --> pdb=" O SERAL 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAL 96 " --> pdb=" O ILEAL 92 " (cutoff:3.500A) Processing helix chain 'AM' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAM 37 " --> pdb=" O ILEAM 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAM 80 " --> pdb=" O LEUAM 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAM 81 " --> pdb=" O GLYAM 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAM 82 " --> pdb=" O VALAM 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAM 94 " --> pdb=" O SERAM 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAM 96 " --> pdb=" O ILEAM 92 " (cutoff:3.500A) Processing helix chain 'AN' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAN 37 " --> pdb=" O ILEAN 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAN 80 " --> pdb=" O LEUAN 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAN 81 " --> pdb=" O GLYAN 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAN 82 " --> pdb=" O VALAN 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAN 94 " --> pdb=" O SERAN 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAN 96 " --> pdb=" O ILEAN 92 " (cutoff:3.500A) Processing helix chain 'AO' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAO 37 " --> pdb=" O ILEAO 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAO 80 " --> pdb=" O LEUAO 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAO 81 " --> pdb=" O GLYAO 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAO 82 " --> pdb=" O VALAO 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAO 94 " --> pdb=" O SERAO 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAO 96 " --> pdb=" O ILEAO 92 " (cutoff:3.500A) Processing helix chain 'AP' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAP 37 " --> pdb=" O ILEAP 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAP 80 " --> pdb=" O LEUAP 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAP 81 " --> pdb=" O GLYAP 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAP 82 " --> pdb=" O VALAP 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAP 94 " --> pdb=" O SERAP 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAP 96 " --> pdb=" O ILEAP 92 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAAQ 37 " --> pdb=" O ILEAQ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAQ 80 " --> pdb=" O LEUAQ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAQ 81 " --> pdb=" O GLYAQ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAQ 82 " --> pdb=" O VALAQ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAQ 94 " --> pdb=" O SERAQ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAQ 96 " --> pdb=" O ILEAQ 92 " (cutoff:3.500A) Processing helix chain 'AR' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAR 37 " --> pdb=" O ILEAR 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAR 80 " --> pdb=" O LEUAR 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAR 81 " --> pdb=" O GLYAR 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAR 82 " --> pdb=" O VALAR 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAR 94 " --> pdb=" O SERAR 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAR 96 " --> pdb=" O ILEAR 92 " (cutoff:3.500A) Processing helix chain 'AS' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAS 37 " --> pdb=" O ILEAS 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAS 80 " --> pdb=" O LEUAS 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAS 81 " --> pdb=" O GLYAS 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAS 82 " --> pdb=" O VALAS 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAS 94 " --> pdb=" O SERAS 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAS 96 " --> pdb=" O ILEAS 92 " (cutoff:3.500A) Processing helix chain 'AT' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAT 37 " --> pdb=" O ILEAT 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAT 80 " --> pdb=" O LEUAT 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAT 81 " --> pdb=" O GLYAT 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAT 82 " --> pdb=" O VALAT 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAT 94 " --> pdb=" O SERAT 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAT 96 " --> pdb=" O ILEAT 92 " (cutoff:3.500A) Processing helix chain 'AU' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAU 37 " --> pdb=" O ILEAU 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAU 80 " --> pdb=" O LEUAU 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAU 81 " --> pdb=" O GLYAU 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAU 82 " --> pdb=" O VALAU 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAU 94 " --> pdb=" O SERAU 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEAU 96 " --> pdb=" O ILEAU 92 " (cutoff:3.500A) Processing helix chain 'AV' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAV 37 " --> pdb=" O ILEAV 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAV 80 " --> pdb=" O LEUAV 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAV 81 " --> pdb=" O GLYAV 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAV 82 " --> pdb=" O VALAV 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAV 94 " --> pdb=" O SERAV 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAV 96 " --> pdb=" O ILEAV 92 " (cutoff:3.500A) Processing helix chain 'AW' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAW 37 " --> pdb=" O ILEAW 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAW 80 " --> pdb=" O LEUAW 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAW 81 " --> pdb=" O GLYAW 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAW 82 " --> pdb=" O VALAW 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAW 94 " --> pdb=" O SERAW 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAW 96 " --> pdb=" O ILEAW 92 " (cutoff:3.500A) Processing helix chain 'AX' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAX 37 " --> pdb=" O ILEAX 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAX 80 " --> pdb=" O LEUAX 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAX 81 " --> pdb=" O GLYAX 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAX 82 " --> pdb=" O VALAX 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAX 94 " --> pdb=" O SERAX 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEAX 96 " --> pdb=" O ILEAX 92 " (cutoff:3.500A) Processing helix chain 'AY' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAY 37 " --> pdb=" O ILEAY 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYAY 80 " --> pdb=" O LEUAY 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEAY 81 " --> pdb=" O GLYAY 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALAY 82 " --> pdb=" O VALAY 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAY 94 " --> pdb=" O SERAY 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEAY 96 " --> pdb=" O ILEAY 92 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAAZ 37 " --> pdb=" O ILEAZ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYAZ 80 " --> pdb=" O LEUAZ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEAZ 81 " --> pdb=" O GLYAZ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALAZ 82 " --> pdb=" O VALAZ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUAZ 94 " --> pdb=" O SERAZ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEAZ 96 " --> pdb=" O ILEAZ 92 " (cutoff:3.500A) Processing helix chain 'A0' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA0 37 " --> pdb=" O ILEA0 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA0 80 " --> pdb=" O LEUA0 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA0 81 " --> pdb=" O GLYA0 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA0 82 " --> pdb=" O VALA0 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA0 94 " --> pdb=" O SERA0 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA0 96 " --> pdb=" O ILEA0 92 " (cutoff:3.500A) Processing helix chain 'A1' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA1 37 " --> pdb=" O ILEA1 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYA1 80 " --> pdb=" O LEUA1 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA1 81 " --> pdb=" O GLYA1 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA1 82 " --> pdb=" O VALA1 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLUA1 94 " --> pdb=" O SERA1 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA1 96 " --> pdb=" O ILEA1 92 " (cutoff:3.500A) Processing helix chain 'A2' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA2 37 " --> pdb=" O ILEA2 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYA2 80 " --> pdb=" O LEUA2 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA2 81 " --> pdb=" O GLYA2 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA2 82 " --> pdb=" O VALA2 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA2 94 " --> pdb=" O SERA2 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA2 96 " --> pdb=" O ILEA2 92 " (cutoff:3.500A) Processing helix chain 'A3' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA3 37 " --> pdb=" O ILEA3 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA3 80 " --> pdb=" O LEUA3 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALA3 82 " --> pdb=" O VALA3 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA3 94 " --> pdb=" O SERA3 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA3 96 " --> pdb=" O ILEA3 92 " (cutoff:3.500A) Processing helix chain 'A4' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA4 37 " --> pdb=" O ILEA4 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA4 80 " --> pdb=" O LEUA4 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA4 81 " --> pdb=" O GLYA4 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALA4 82 " --> pdb=" O VALA4 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA4 94 " --> pdb=" O SERA4 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEA4 96 " --> pdb=" O ILEA4 92 " (cutoff:3.500A) Processing helix chain 'A5' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA5 37 " --> pdb=" O ILEA5 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA5 80 " --> pdb=" O LEUA5 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEA5 81 " --> pdb=" O GLYA5 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALA5 82 " --> pdb=" O VALA5 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA5 94 " --> pdb=" O SERA5 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA5 96 " --> pdb=" O ILEA5 92 " (cutoff:3.500A) Processing helix chain 'A6' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAA6 37 " --> pdb=" O ILEA6 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYA6 80 " --> pdb=" O LEUA6 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA6 81 " --> pdb=" O GLYA6 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA6 82 " --> pdb=" O VALA6 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA6 94 " --> pdb=" O SERA6 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA6 96 " --> pdb=" O ILEA6 92 " (cutoff:3.500A) Processing helix chain 'A7' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA7 37 " --> pdb=" O ILEA7 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYA7 80 " --> pdb=" O LEUA7 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA7 81 " --> pdb=" O GLYA7 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA7 82 " --> pdb=" O VALA7 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA7 94 " --> pdb=" O SERA7 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA7 96 " --> pdb=" O ILEA7 92 " (cutoff:3.500A) Processing helix chain 'A8' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA8 37 " --> pdb=" O ILEA8 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA8 80 " --> pdb=" O LEUA8 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA8 81 " --> pdb=" O GLYA8 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALA8 82 " --> pdb=" O VALA8 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA8 94 " --> pdb=" O SERA8 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA8 96 " --> pdb=" O ILEA8 92 " (cutoff:3.500A) Processing helix chain 'A9' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAA9 37 " --> pdb=" O ILEA9 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYA9 80 " --> pdb=" O LEUA9 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEA9 81 " --> pdb=" O GLYA9 77 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VALA9 82 " --> pdb=" O VALA9 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUA9 94 " --> pdb=" O SERA9 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEA9 96 " --> pdb=" O ILEA9 92 " (cutoff:3.500A) Processing helix chain 'BA' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABA 37 " --> pdb=" O ILEBA 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBA 80 " --> pdb=" O LEUBA 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBA 81 " --> pdb=" O GLYBA 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBA 82 " --> pdb=" O VALBA 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBA 94 " --> pdb=" O SERBA 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBA 96 " --> pdb=" O ILEBA 92 " (cutoff:3.500A) Processing helix chain 'BB' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABB 37 " --> pdb=" O ILEBB 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBB 80 " --> pdb=" O LEUBB 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBB 81 " --> pdb=" O GLYBB 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBB 82 " --> pdb=" O VALBB 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBB 94 " --> pdb=" O SERBB 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBB 96 " --> pdb=" O ILEBB 92 " (cutoff:3.500A) Processing helix chain 'BC' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABC 37 " --> pdb=" O ILEBC 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBC 80 " --> pdb=" O LEUBC 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBC 81 " --> pdb=" O GLYBC 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBC 82 " --> pdb=" O VALBC 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBC 94 " --> pdb=" O SERBC 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBC 96 " --> pdb=" O ILEBC 92 " (cutoff:3.500A) Processing helix chain 'BD' and resid 9 through 42 removed outlier: 3.605A pdb=" N ALABD 37 " --> pdb=" O ILEBD 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBD 80 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBD 81 " --> pdb=" O GLYBD 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBD 82 " --> pdb=" O VALBD 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBD 94 " --> pdb=" O SERBD 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEBD 96 " --> pdb=" O ILEBD 92 " (cutoff:3.500A) Processing helix chain 'BE' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABE 37 " --> pdb=" O ILEBE 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBE 80 " --> pdb=" O LEUBE 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBE 81 " --> pdb=" O GLYBE 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBE 82 " --> pdb=" O VALBE 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBE 94 " --> pdb=" O SERBE 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBE 96 " --> pdb=" O ILEBE 92 " (cutoff:3.500A) Processing helix chain 'BF' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABF 37 " --> pdb=" O ILEBF 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBF 80 " --> pdb=" O LEUBF 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBF 81 " --> pdb=" O GLYBF 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBF 82 " --> pdb=" O VALBF 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBF 94 " --> pdb=" O SERBF 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBF 96 " --> pdb=" O ILEBF 92 " (cutoff:3.500A) Processing helix chain 'BG' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABG 37 " --> pdb=" O ILEBG 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBG 80 " --> pdb=" O LEUBG 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBG 81 " --> pdb=" O GLYBG 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBG 82 " --> pdb=" O VALBG 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBG 94 " --> pdb=" O SERBG 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBG 96 " --> pdb=" O ILEBG 92 " (cutoff:3.500A) Processing helix chain 'BH' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABH 37 " --> pdb=" O ILEBH 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBH 80 " --> pdb=" O LEUBH 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBH 81 " --> pdb=" O GLYBH 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBH 82 " --> pdb=" O VALBH 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBH 94 " --> pdb=" O SERBH 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBH 96 " --> pdb=" O ILEBH 92 " (cutoff:3.500A) Processing helix chain 'BI' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABI 37 " --> pdb=" O ILEBI 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBI 80 " --> pdb=" O LEUBI 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBI 81 " --> pdb=" O GLYBI 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBI 82 " --> pdb=" O VALBI 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBI 94 " --> pdb=" O SERBI 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBI 96 " --> pdb=" O ILEBI 92 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABJ 37 " --> pdb=" O ILEBJ 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBJ 80 " --> pdb=" O LEUBJ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBJ 81 " --> pdb=" O GLYBJ 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBJ 82 " --> pdb=" O VALBJ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBJ 94 " --> pdb=" O SERBJ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBJ 96 " --> pdb=" O ILEBJ 92 " (cutoff:3.500A) Processing helix chain 'BK' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABK 37 " --> pdb=" O ILEBK 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBK 80 " --> pdb=" O LEUBK 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBK 81 " --> pdb=" O GLYBK 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBK 82 " --> pdb=" O VALBK 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBK 94 " --> pdb=" O SERBK 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBK 96 " --> pdb=" O ILEBK 92 " (cutoff:3.500A) Processing helix chain 'BL' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABL 37 " --> pdb=" O ILEBL 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBL 80 " --> pdb=" O LEUBL 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBL 81 " --> pdb=" O GLYBL 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBL 82 " --> pdb=" O VALBL 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBL 94 " --> pdb=" O SERBL 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBL 96 " --> pdb=" O ILEBL 92 " (cutoff:3.500A) Processing helix chain 'BM' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABM 37 " --> pdb=" O ILEBM 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBM 80 " --> pdb=" O LEUBM 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBM 81 " --> pdb=" O GLYBM 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBM 94 " --> pdb=" O SERBM 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBM 96 " --> pdb=" O ILEBM 92 " (cutoff:3.500A) Processing helix chain 'BN' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABN 37 " --> pdb=" O ILEBN 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBN 80 " --> pdb=" O LEUBN 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBN 81 " --> pdb=" O GLYBN 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBN 82 " --> pdb=" O VALBN 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBN 94 " --> pdb=" O SERBN 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBN 96 " --> pdb=" O ILEBN 92 " (cutoff:3.500A) Processing helix chain 'BO' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABO 37 " --> pdb=" O ILEBO 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBO 80 " --> pdb=" O LEUBO 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBO 81 " --> pdb=" O GLYBO 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBO 82 " --> pdb=" O VALBO 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBO 94 " --> pdb=" O SERBO 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBO 96 " --> pdb=" O ILEBO 92 " (cutoff:3.500A) Processing helix chain 'BP' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABP 37 " --> pdb=" O ILEBP 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBP 80 " --> pdb=" O LEUBP 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBP 81 " --> pdb=" O GLYBP 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBP 82 " --> pdb=" O VALBP 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBP 94 " --> pdb=" O SERBP 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBP 96 " --> pdb=" O ILEBP 92 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABQ 37 " --> pdb=" O ILEBQ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBQ 80 " --> pdb=" O LEUBQ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBQ 81 " --> pdb=" O GLYBQ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBQ 82 " --> pdb=" O VALBQ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBQ 94 " --> pdb=" O SERBQ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBQ 96 " --> pdb=" O ILEBQ 92 " (cutoff:3.500A) Processing helix chain 'BR' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABR 37 " --> pdb=" O ILEBR 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBR 80 " --> pdb=" O LEUBR 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBR 81 " --> pdb=" O GLYBR 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALBR 82 " --> pdb=" O VALBR 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBR 94 " --> pdb=" O SERBR 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBR 96 " --> pdb=" O ILEBR 92 " (cutoff:3.500A) Processing helix chain 'BS' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABS 37 " --> pdb=" O ILEBS 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBS 80 " --> pdb=" O LEUBS 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBS 81 " --> pdb=" O GLYBS 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBS 82 " --> pdb=" O VALBS 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBS 94 " --> pdb=" O SERBS 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBS 96 " --> pdb=" O ILEBS 92 " (cutoff:3.500A) Processing helix chain 'BT' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABT 37 " --> pdb=" O ILEBT 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBT 80 " --> pdb=" O LEUBT 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBT 81 " --> pdb=" O GLYBT 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBT 82 " --> pdb=" O VALBT 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBT 94 " --> pdb=" O SERBT 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBT 96 " --> pdb=" O ILEBT 92 " (cutoff:3.500A) Processing helix chain 'BU' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABU 37 " --> pdb=" O ILEBU 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBU 80 " --> pdb=" O LEUBU 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBU 81 " --> pdb=" O GLYBU 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBU 82 " --> pdb=" O VALBU 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBU 94 " --> pdb=" O SERBU 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBU 96 " --> pdb=" O ILEBU 92 " (cutoff:3.500A) Processing helix chain 'BV' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABV 37 " --> pdb=" O ILEBV 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBV 80 " --> pdb=" O LEUBV 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBV 81 " --> pdb=" O GLYBV 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBV 82 " --> pdb=" O VALBV 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLUBV 94 " --> pdb=" O SERBV 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBV 96 " --> pdb=" O ILEBV 92 " (cutoff:3.500A) Processing helix chain 'BW' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABW 37 " --> pdb=" O ILEBW 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYBW 80 " --> pdb=" O LEUBW 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBW 81 " --> pdb=" O GLYBW 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBW 82 " --> pdb=" O VALBW 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBW 94 " --> pdb=" O SERBW 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEBW 96 " --> pdb=" O ILEBW 92 " (cutoff:3.500A) Processing helix chain 'BX' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABX 37 " --> pdb=" O ILEBX 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBX 80 " --> pdb=" O LEUBX 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBX 81 " --> pdb=" O GLYBX 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBX 82 " --> pdb=" O VALBX 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBX 94 " --> pdb=" O SERBX 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBX 96 " --> pdb=" O ILEBX 92 " (cutoff:3.500A) Processing helix chain 'BY' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALABY 37 " --> pdb=" O ILEBY 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBY 80 " --> pdb=" O LEUBY 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEBY 81 " --> pdb=" O GLYBY 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBY 82 " --> pdb=" O VALBY 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBY 94 " --> pdb=" O SERBY 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBY 96 " --> pdb=" O ILEBY 92 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALABZ 37 " --> pdb=" O ILEBZ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYBZ 80 " --> pdb=" O LEUBZ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEBZ 81 " --> pdb=" O GLYBZ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALBZ 82 " --> pdb=" O VALBZ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUBZ 94 " --> pdb=" O SERBZ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEBZ 96 " --> pdb=" O ILEBZ 92 " (cutoff:3.500A) Processing helix chain 'B0' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB0 37 " --> pdb=" O ILEB0 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB0 80 " --> pdb=" O LEUB0 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB0 81 " --> pdb=" O GLYB0 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB0 82 " --> pdb=" O VALB0 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB0 94 " --> pdb=" O SERB0 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB0 96 " --> pdb=" O ILEB0 92 " (cutoff:3.500A) Processing helix chain 'B1' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAB1 37 " --> pdb=" O ILEB1 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB1 80 " --> pdb=" O LEUB1 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB1 81 " --> pdb=" O GLYB1 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB1 82 " --> pdb=" O VALB1 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB1 94 " --> pdb=" O SERB1 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEB1 96 " --> pdb=" O ILEB1 92 " (cutoff:3.500A) Processing helix chain 'B2' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB2 37 " --> pdb=" O ILEB2 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYB2 80 " --> pdb=" O LEUB2 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB2 81 " --> pdb=" O GLYB2 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB2 82 " --> pdb=" O VALB2 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB2 94 " --> pdb=" O SERB2 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB2 96 " --> pdb=" O ILEB2 92 " (cutoff:3.500A) Processing helix chain 'B3' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB3 37 " --> pdb=" O ILEB3 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYB3 80 " --> pdb=" O LEUB3 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB3 81 " --> pdb=" O GLYB3 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB3 82 " --> pdb=" O VALB3 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB3 94 " --> pdb=" O SERB3 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB3 96 " --> pdb=" O ILEB3 92 " (cutoff:3.500A) Processing helix chain 'B4' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAB4 37 " --> pdb=" O ILEB4 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB4 80 " --> pdb=" O LEUB4 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEB4 81 " --> pdb=" O GLYB4 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB4 82 " --> pdb=" O VALB4 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB4 94 " --> pdb=" O SERB4 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB4 96 " --> pdb=" O ILEB4 92 " (cutoff:3.500A) Processing helix chain 'B5' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAB5 37 " --> pdb=" O ILEB5 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYB5 80 " --> pdb=" O LEUB5 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB5 81 " --> pdb=" O GLYB5 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALB5 82 " --> pdb=" O VALB5 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB5 94 " --> pdb=" O SERB5 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB5 96 " --> pdb=" O ILEB5 92 " (cutoff:3.500A) Processing helix chain 'B6' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB6 37 " --> pdb=" O ILEB6 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB6 80 " --> pdb=" O LEUB6 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB6 81 " --> pdb=" O GLYB6 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB6 82 " --> pdb=" O VALB6 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB6 94 " --> pdb=" O SERB6 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB6 96 " --> pdb=" O ILEB6 92 " (cutoff:3.500A) Processing helix chain 'B7' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB7 37 " --> pdb=" O ILEB7 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB7 80 " --> pdb=" O LEUB7 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB7 81 " --> pdb=" O GLYB7 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB7 82 " --> pdb=" O VALB7 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB7 94 " --> pdb=" O SERB7 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB7 96 " --> pdb=" O ILEB7 92 " (cutoff:3.500A) Processing helix chain 'B8' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAB8 37 " --> pdb=" O ILEB8 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB8 80 " --> pdb=" O LEUB8 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEB8 81 " --> pdb=" O GLYB8 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALB8 82 " --> pdb=" O VALB8 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB8 94 " --> pdb=" O SERB8 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB8 96 " --> pdb=" O ILEB8 92 " (cutoff:3.500A) Processing helix chain 'B9' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAB9 37 " --> pdb=" O ILEB9 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYB9 80 " --> pdb=" O LEUB9 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEB9 81 " --> pdb=" O GLYB9 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALB9 82 " --> pdb=" O VALB9 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUB9 94 " --> pdb=" O SERB9 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEB9 96 " --> pdb=" O ILEB9 92 " (cutoff:3.500A) Processing helix chain 'CA' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACA 37 " --> pdb=" O ILECA 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCA 80 " --> pdb=" O LEUCA 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECA 81 " --> pdb=" O GLYCA 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCA 82 " --> pdb=" O VALCA 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCA 94 " --> pdb=" O SERCA 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECA 96 " --> pdb=" O ILECA 92 " (cutoff:3.500A) Processing helix chain 'CB' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACB 37 " --> pdb=" O ILECB 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCB 80 " --> pdb=" O LEUCB 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECB 81 " --> pdb=" O GLYCB 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCB 82 " --> pdb=" O VALCB 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCB 94 " --> pdb=" O SERCB 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECB 96 " --> pdb=" O ILECB 92 " (cutoff:3.500A) Processing helix chain 'CC' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACC 37 " --> pdb=" O ILECC 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCC 80 " --> pdb=" O LEUCC 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECC 81 " --> pdb=" O GLYCC 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCC 82 " --> pdb=" O VALCC 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCC 94 " --> pdb=" O SERCC 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECC 96 " --> pdb=" O ILECC 92 " (cutoff:3.500A) Processing helix chain 'CD' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACD 37 " --> pdb=" O ILECD 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCD 80 " --> pdb=" O LEUCD 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECD 81 " --> pdb=" O GLYCD 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCD 82 " --> pdb=" O VALCD 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCD 94 " --> pdb=" O SERCD 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECD 96 " --> pdb=" O ILECD 92 " (cutoff:3.500A) Processing helix chain 'CE' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACE 37 " --> pdb=" O ILECE 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCE 80 " --> pdb=" O LEUCE 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECE 81 " --> pdb=" O GLYCE 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCE 82 " --> pdb=" O VALCE 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCE 94 " --> pdb=" O SERCE 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECE 96 " --> pdb=" O ILECE 92 " (cutoff:3.500A) Processing helix chain 'CF' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACF 37 " --> pdb=" O ILECF 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCF 80 " --> pdb=" O LEUCF 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECF 81 " --> pdb=" O GLYCF 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALCF 82 " --> pdb=" O VALCF 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCF 94 " --> pdb=" O SERCF 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECF 96 " --> pdb=" O ILECF 92 " (cutoff:3.500A) Processing helix chain 'CG' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACG 37 " --> pdb=" O ILECG 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCG 80 " --> pdb=" O LEUCG 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECG 81 " --> pdb=" O GLYCG 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCG 82 " --> pdb=" O VALCG 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCG 94 " --> pdb=" O SERCG 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECG 96 " --> pdb=" O ILECG 92 " (cutoff:3.500A) Processing helix chain 'CH' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACH 37 " --> pdb=" O ILECH 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCH 80 " --> pdb=" O LEUCH 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECH 81 " --> pdb=" O GLYCH 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCH 82 " --> pdb=" O VALCH 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCH 94 " --> pdb=" O SERCH 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECH 96 " --> pdb=" O ILECH 92 " (cutoff:3.500A) Processing helix chain 'CI' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACI 37 " --> pdb=" O ILECI 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCI 80 " --> pdb=" O LEUCI 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECI 81 " --> pdb=" O GLYCI 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCI 82 " --> pdb=" O VALCI 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCI 94 " --> pdb=" O SERCI 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHECI 96 " --> pdb=" O ILECI 92 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACJ 37 " --> pdb=" O ILECJ 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCJ 80 " --> pdb=" O LEUCJ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECJ 81 " --> pdb=" O GLYCJ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCJ 82 " --> pdb=" O VALCJ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCJ 94 " --> pdb=" O SERCJ 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHECJ 96 " --> pdb=" O ILECJ 92 " (cutoff:3.500A) Processing helix chain 'CK' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACK 37 " --> pdb=" O ILECK 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCK 80 " --> pdb=" O LEUCK 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECK 81 " --> pdb=" O GLYCK 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCK 82 " --> pdb=" O VALCK 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCK 94 " --> pdb=" O SERCK 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHECK 96 " --> pdb=" O ILECK 92 " (cutoff:3.500A) Processing helix chain 'CL' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACL 37 " --> pdb=" O ILECL 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCL 80 " --> pdb=" O LEUCL 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECL 81 " --> pdb=" O GLYCL 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCL 82 " --> pdb=" O VALCL 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCL 94 " --> pdb=" O SERCL 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECL 96 " --> pdb=" O ILECL 92 " (cutoff:3.500A) Processing helix chain 'CM' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACM 37 " --> pdb=" O ILECM 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCM 80 " --> pdb=" O LEUCM 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECM 81 " --> pdb=" O GLYCM 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALCM 82 " --> pdb=" O VALCM 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCM 94 " --> pdb=" O SERCM 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECM 96 " --> pdb=" O ILECM 92 " (cutoff:3.500A) Processing helix chain 'CN' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACN 37 " --> pdb=" O ILECN 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCN 80 " --> pdb=" O LEUCN 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECN 81 " --> pdb=" O GLYCN 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALCN 82 " --> pdb=" O VALCN 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCN 94 " --> pdb=" O SERCN 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHECN 96 " --> pdb=" O ILECN 92 " (cutoff:3.500A) Processing helix chain 'CO' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACO 37 " --> pdb=" O ILECO 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCO 80 " --> pdb=" O LEUCO 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECO 81 " --> pdb=" O GLYCO 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCO 82 " --> pdb=" O VALCO 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCO 94 " --> pdb=" O SERCO 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECO 96 " --> pdb=" O ILECO 92 " (cutoff:3.500A) Processing helix chain 'CP' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACP 37 " --> pdb=" O ILECP 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCP 80 " --> pdb=" O LEUCP 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECP 81 " --> pdb=" O GLYCP 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALCP 82 " --> pdb=" O VALCP 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCP 94 " --> pdb=" O SERCP 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECP 96 " --> pdb=" O ILECP 92 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACQ 37 " --> pdb=" O ILECQ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCQ 80 " --> pdb=" O LEUCQ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECQ 81 " --> pdb=" O GLYCQ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCQ 82 " --> pdb=" O VALCQ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCQ 94 " --> pdb=" O SERCQ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECQ 96 " --> pdb=" O ILECQ 92 " (cutoff:3.500A) Processing helix chain 'CR' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACR 37 " --> pdb=" O ILECR 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCR 80 " --> pdb=" O LEUCR 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECR 81 " --> pdb=" O GLYCR 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALCR 82 " --> pdb=" O VALCR 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCR 94 " --> pdb=" O SERCR 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECR 96 " --> pdb=" O ILECR 92 " (cutoff:3.500A) Processing helix chain 'CS' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACS 37 " --> pdb=" O ILECS 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCS 80 " --> pdb=" O LEUCS 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECS 81 " --> pdb=" O GLYCS 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCS 82 " --> pdb=" O VALCS 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCS 94 " --> pdb=" O SERCS 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECS 96 " --> pdb=" O ILECS 92 " (cutoff:3.500A) Processing helix chain 'CT' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACT 37 " --> pdb=" O ILECT 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCT 80 " --> pdb=" O LEUCT 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECT 81 " --> pdb=" O GLYCT 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCT 82 " --> pdb=" O VALCT 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCT 94 " --> pdb=" O SERCT 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECT 96 " --> pdb=" O ILECT 92 " (cutoff:3.500A) Processing helix chain 'CU' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACU 37 " --> pdb=" O ILECU 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCU 80 " --> pdb=" O LEUCU 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECU 81 " --> pdb=" O GLYCU 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCU 82 " --> pdb=" O VALCU 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCU 94 " --> pdb=" O SERCU 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHECU 96 " --> pdb=" O ILECU 92 " (cutoff:3.500A) Processing helix chain 'CV' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACV 37 " --> pdb=" O ILECV 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCV 80 " --> pdb=" O LEUCV 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECV 81 " --> pdb=" O GLYCV 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCV 82 " --> pdb=" O VALCV 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCV 94 " --> pdb=" O SERCV 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHECV 96 " --> pdb=" O ILECV 92 " (cutoff:3.500A) Processing helix chain 'CW' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACW 37 " --> pdb=" O ILECW 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCW 80 " --> pdb=" O LEUCW 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECW 81 " --> pdb=" O GLYCW 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCW 82 " --> pdb=" O VALCW 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCW 94 " --> pdb=" O SERCW 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECW 96 " --> pdb=" O ILECW 92 " (cutoff:3.500A) Processing helix chain 'CX' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACX 37 " --> pdb=" O ILECX 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCX 80 " --> pdb=" O LEUCX 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILECX 81 " --> pdb=" O GLYCX 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCX 82 " --> pdb=" O VALCX 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCX 94 " --> pdb=" O SERCX 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHECX 96 " --> pdb=" O ILECX 92 " (cutoff:3.500A) Processing helix chain 'CY' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALACY 37 " --> pdb=" O ILECY 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYCY 80 " --> pdb=" O LEUCY 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECY 81 " --> pdb=" O GLYCY 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCY 82 " --> pdb=" O VALCY 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCY 94 " --> pdb=" O SERCY 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHECY 96 " --> pdb=" O ILECY 92 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALACZ 37 " --> pdb=" O ILECZ 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYCZ 80 " --> pdb=" O LEUCZ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILECZ 81 " --> pdb=" O GLYCZ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALCZ 82 " --> pdb=" O VALCZ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUCZ 94 " --> pdb=" O SERCZ 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHECZ 96 " --> pdb=" O ILECZ 92 " (cutoff:3.500A) Processing helix chain 'C0' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC0 37 " --> pdb=" O ILEC0 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC0 80 " --> pdb=" O LEUC0 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEC0 81 " --> pdb=" O GLYC0 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC0 82 " --> pdb=" O VALC0 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC0 94 " --> pdb=" O SERC0 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC0 96 " --> pdb=" O ILEC0 92 " (cutoff:3.500A) Processing helix chain 'C1' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC1 37 " --> pdb=" O ILEC1 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC1 80 " --> pdb=" O LEUC1 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEC1 81 " --> pdb=" O GLYC1 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC1 82 " --> pdb=" O VALC1 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC1 94 " --> pdb=" O SERC1 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEC1 96 " --> pdb=" O ILEC1 92 " (cutoff:3.500A) Processing helix chain 'C2' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC2 37 " --> pdb=" O ILEC2 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC2 80 " --> pdb=" O LEUC2 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEC2 81 " --> pdb=" O GLYC2 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC2 82 " --> pdb=" O VALC2 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC2 94 " --> pdb=" O SERC2 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC2 96 " --> pdb=" O ILEC2 92 " (cutoff:3.500A) Processing helix chain 'C3' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC3 37 " --> pdb=" O ILEC3 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC3 80 " --> pdb=" O LEUC3 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEC3 81 " --> pdb=" O GLYC3 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALC3 82 " --> pdb=" O VALC3 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC3 94 " --> pdb=" O SERC3 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC3 96 " --> pdb=" O ILEC3 92 " (cutoff:3.500A) Processing helix chain 'C4' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC4 37 " --> pdb=" O ILEC4 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYC4 80 " --> pdb=" O LEUC4 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEC4 81 " --> pdb=" O GLYC4 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC4 82 " --> pdb=" O VALC4 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC4 94 " --> pdb=" O SERC4 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC4 96 " --> pdb=" O ILEC4 92 " (cutoff:3.500A) Processing helix chain 'C5' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC5 37 " --> pdb=" O ILEC5 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC5 80 " --> pdb=" O LEUC5 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEC5 81 " --> pdb=" O GLYC5 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALC5 82 " --> pdb=" O VALC5 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC5 94 " --> pdb=" O SERC5 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC5 96 " --> pdb=" O ILEC5 92 " (cutoff:3.500A) Processing helix chain 'C6' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC6 37 " --> pdb=" O ILEC6 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYC6 80 " --> pdb=" O LEUC6 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEC6 81 " --> pdb=" O GLYC6 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC6 82 " --> pdb=" O VALC6 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLUC6 94 " --> pdb=" O SERC6 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC6 96 " --> pdb=" O ILEC6 92 " (cutoff:3.500A) Processing helix chain 'C7' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC7 37 " --> pdb=" O ILEC7 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYC7 80 " --> pdb=" O LEUC7 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEC7 81 " --> pdb=" O GLYC7 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC7 82 " --> pdb=" O VALC7 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC7 94 " --> pdb=" O SERC7 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC7 96 " --> pdb=" O ILEC7 92 " (cutoff:3.500A) Processing helix chain 'C8' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC8 37 " --> pdb=" O ILEC8 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC8 80 " --> pdb=" O LEUC8 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEC8 81 " --> pdb=" O GLYC8 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC8 82 " --> pdb=" O VALC8 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC8 94 " --> pdb=" O SERC8 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEC8 96 " --> pdb=" O ILEC8 92 " (cutoff:3.500A) Processing helix chain 'C9' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALAC9 37 " --> pdb=" O ILEC9 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYC9 80 " --> pdb=" O LEUC9 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEC9 81 " --> pdb=" O GLYC9 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALC9 82 " --> pdb=" O VALC9 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUC9 94 " --> pdb=" O SERC9 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEC9 96 " --> pdb=" O ILEC9 92 " (cutoff:3.500A) Processing helix chain 'DA' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADA 37 " --> pdb=" O ILEDA 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDA 80 " --> pdb=" O LEUDA 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDA 81 " --> pdb=" O GLYDA 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDA 82 " --> pdb=" O VALDA 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDA 94 " --> pdb=" O SERDA 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDA 96 " --> pdb=" O ILEDA 92 " (cutoff:3.500A) Processing helix chain 'DB' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADB 37 " --> pdb=" O ILEDB 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDB 80 " --> pdb=" O LEUDB 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDB 81 " --> pdb=" O GLYDB 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDB 82 " --> pdb=" O VALDB 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDB 94 " --> pdb=" O SERDB 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEDB 96 " --> pdb=" O ILEDB 92 " (cutoff:3.500A) Processing helix chain 'DC' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADC 37 " --> pdb=" O ILEDC 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDC 80 " --> pdb=" O LEUDC 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDC 81 " --> pdb=" O GLYDC 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDC 82 " --> pdb=" O VALDC 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDC 94 " --> pdb=" O SERDC 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDC 96 " --> pdb=" O ILEDC 92 " (cutoff:3.500A) Processing helix chain 'DD' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADD 37 " --> pdb=" O ILEDD 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDD 80 " --> pdb=" O LEUDD 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDD 81 " --> pdb=" O GLYDD 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDD 82 " --> pdb=" O VALDD 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDD 94 " --> pdb=" O SERDD 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDD 96 " --> pdb=" O ILEDD 92 " (cutoff:3.500A) Processing helix chain 'DE' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADE 37 " --> pdb=" O ILEDE 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDE 80 " --> pdb=" O LEUDE 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDE 81 " --> pdb=" O GLYDE 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDE 82 " --> pdb=" O VALDE 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDE 94 " --> pdb=" O SERDE 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDE 96 " --> pdb=" O ILEDE 92 " (cutoff:3.500A) Processing helix chain 'DF' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADF 37 " --> pdb=" O ILEDF 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDF 80 " --> pdb=" O LEUDF 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDF 81 " --> pdb=" O GLYDF 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDF 82 " --> pdb=" O VALDF 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDF 94 " --> pdb=" O SERDF 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDF 96 " --> pdb=" O ILEDF 92 " (cutoff:3.500A) Processing helix chain 'DG' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADG 37 " --> pdb=" O ILEDG 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDG 80 " --> pdb=" O LEUDG 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDG 81 " --> pdb=" O GLYDG 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDG 82 " --> pdb=" O VALDG 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDG 94 " --> pdb=" O SERDG 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDG 96 " --> pdb=" O ILEDG 92 " (cutoff:3.500A) Processing helix chain 'DH' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADH 37 " --> pdb=" O ILEDH 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDH 80 " --> pdb=" O LEUDH 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDH 81 " --> pdb=" O GLYDH 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDH 82 " --> pdb=" O VALDH 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDH 94 " --> pdb=" O SERDH 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDH 96 " --> pdb=" O ILEDH 92 " (cutoff:3.500A) Processing helix chain 'DI' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADI 37 " --> pdb=" O ILEDI 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDI 80 " --> pdb=" O LEUDI 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDI 81 " --> pdb=" O GLYDI 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDI 82 " --> pdb=" O VALDI 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDI 94 " --> pdb=" O SERDI 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDI 96 " --> pdb=" O ILEDI 92 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADJ 37 " --> pdb=" O ILEDJ 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDJ 80 " --> pdb=" O LEUDJ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDJ 81 " --> pdb=" O GLYDJ 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDJ 82 " --> pdb=" O VALDJ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDJ 94 " --> pdb=" O SERDJ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDJ 96 " --> pdb=" O ILEDJ 92 " (cutoff:3.500A) Processing helix chain 'DK' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADK 37 " --> pdb=" O ILEDK 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDK 80 " --> pdb=" O LEUDK 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDK 81 " --> pdb=" O GLYDK 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDK 82 " --> pdb=" O VALDK 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDK 94 " --> pdb=" O SERDK 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDK 96 " --> pdb=" O ILEDK 92 " (cutoff:3.500A) Processing helix chain 'DL' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADL 37 " --> pdb=" O ILEDL 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDL 80 " --> pdb=" O LEUDL 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDL 81 " --> pdb=" O GLYDL 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDL 82 " --> pdb=" O VALDL 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDL 94 " --> pdb=" O SERDL 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEDL 96 " --> pdb=" O ILEDL 92 " (cutoff:3.500A) Processing helix chain 'DM' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADM 37 " --> pdb=" O ILEDM 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDM 80 " --> pdb=" O LEUDM 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDM 81 " --> pdb=" O GLYDM 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDM 82 " --> pdb=" O VALDM 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDM 94 " --> pdb=" O SERDM 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEDM 96 " --> pdb=" O ILEDM 92 " (cutoff:3.500A) Processing helix chain 'DN' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADN 37 " --> pdb=" O ILEDN 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDN 80 " --> pdb=" O LEUDN 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDN 81 " --> pdb=" O GLYDN 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDN 82 " --> pdb=" O VALDN 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDN 94 " --> pdb=" O SERDN 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDN 96 " --> pdb=" O ILEDN 92 " (cutoff:3.500A) Processing helix chain 'DO' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADO 37 " --> pdb=" O ILEDO 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDO 80 " --> pdb=" O LEUDO 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDO 81 " --> pdb=" O GLYDO 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDO 82 " --> pdb=" O VALDO 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDO 94 " --> pdb=" O SERDO 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDO 96 " --> pdb=" O ILEDO 92 " (cutoff:3.500A) Processing helix chain 'DP' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADP 37 " --> pdb=" O ILEDP 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDP 80 " --> pdb=" O LEUDP 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDP 81 " --> pdb=" O GLYDP 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDP 82 " --> pdb=" O VALDP 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLUDP 94 " --> pdb=" O SERDP 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEDP 96 " --> pdb=" O ILEDP 92 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADQ 37 " --> pdb=" O ILEDQ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDQ 80 " --> pdb=" O LEUDQ 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDQ 81 " --> pdb=" O GLYDQ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDQ 82 " --> pdb=" O VALDQ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDQ 94 " --> pdb=" O SERDQ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDQ 96 " --> pdb=" O ILEDQ 92 " (cutoff:3.500A) Processing helix chain 'DR' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADR 37 " --> pdb=" O ILEDR 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDR 80 " --> pdb=" O LEUDR 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDR 81 " --> pdb=" O GLYDR 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDR 82 " --> pdb=" O VALDR 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDR 94 " --> pdb=" O SERDR 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDR 96 " --> pdb=" O ILEDR 92 " (cutoff:3.500A) Processing helix chain 'DS' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADS 37 " --> pdb=" O ILEDS 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDS 80 " --> pdb=" O LEUDS 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDS 81 " --> pdb=" O GLYDS 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDS 82 " --> pdb=" O VALDS 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDS 94 " --> pdb=" O SERDS 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDS 96 " --> pdb=" O ILEDS 92 " (cutoff:3.500A) Processing helix chain 'DT' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADT 37 " --> pdb=" O ILEDT 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDT 80 " --> pdb=" O LEUDT 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDT 81 " --> pdb=" O GLYDT 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDT 82 " --> pdb=" O VALDT 78 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLUDT 94 " --> pdb=" O SERDT 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDT 96 " --> pdb=" O ILEDT 92 " (cutoff:3.500A) Processing helix chain 'DU' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADU 37 " --> pdb=" O ILEDU 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDU 80 " --> pdb=" O LEUDU 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDU 81 " --> pdb=" O GLYDU 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDU 82 " --> pdb=" O VALDU 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDU 94 " --> pdb=" O SERDU 90 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEDU 96 " --> pdb=" O ILEDU 92 " (cutoff:3.500A) Processing helix chain 'DV' and resid 9 through 42 removed outlier: 3.605A pdb=" N ALADV 37 " --> pdb=" O ILEDV 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDV 80 " --> pdb=" O LEUDV 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDV 81 " --> pdb=" O GLYDV 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDV 82 " --> pdb=" O VALDV 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDV 94 " --> pdb=" O SERDV 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N PHEDV 96 " --> pdb=" O ILEDV 92 " (cutoff:3.500A) Processing helix chain 'DW' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADW 37 " --> pdb=" O ILEDW 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDW 80 " --> pdb=" O LEUDW 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILEDW 81 " --> pdb=" O GLYDW 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDW 82 " --> pdb=" O VALDW 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDW 94 " --> pdb=" O SERDW 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDW 96 " --> pdb=" O ILEDW 92 " (cutoff:3.500A) Processing helix chain 'DX' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALADX 37 " --> pdb=" O ILEDX 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDX 80 " --> pdb=" O LEUDX 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDX 81 " --> pdb=" O GLYDX 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDX 82 " --> pdb=" O VALDX 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDX 94 " --> pdb=" O SERDX 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDX 96 " --> pdb=" O ILEDX 92 " (cutoff:3.500A) Processing helix chain 'DY' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADY 37 " --> pdb=" O ILEDY 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYDY 80 " --> pdb=" O LEUDY 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDY 81 " --> pdb=" O GLYDY 77 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VALDY 82 " --> pdb=" O VALDY 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDY 94 " --> pdb=" O SERDY 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDY 96 " --> pdb=" O ILEDY 92 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 9 through 42 removed outlier: 3.604A pdb=" N ALADZ 37 " --> pdb=" O ILEDZ 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYDZ 80 " --> pdb=" O LEUDZ 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILEDZ 81 " --> pdb=" O GLYDZ 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALDZ 82 " --> pdb=" O VALDZ 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUDZ 94 " --> pdb=" O SERDZ 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHEDZ 96 " --> pdb=" O ILEDZ 92 " (cutoff:3.500A) Processing helix chain 'D0' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAD0 37 " --> pdb=" O ILED0 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYD0 80 " --> pdb=" O LEUD0 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILED0 81 " --> pdb=" O GLYD0 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALD0 82 " --> pdb=" O VALD0 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUD0 94 " --> pdb=" O SERD0 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHED0 96 " --> pdb=" O ILED0 92 " (cutoff:3.500A) Processing helix chain 'D1' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAD1 37 " --> pdb=" O ILED1 33 " (cutoff:3.500A) 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: 4.093A pdb=" N GLYD1 80 " --> pdb=" O LEUD1 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILED1 81 " --> pdb=" O GLYD1 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALD1 82 " --> pdb=" O VALD1 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUD1 94 " --> pdb=" O SERD1 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHED1 96 " --> pdb=" O ILED1 92 " (cutoff:3.500A) Processing helix chain 'D2' and resid 9 through 42 removed outlier: 3.605A pdb=" N ALAD2 37 " --> pdb=" O ILED2 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYD2 80 " --> pdb=" O LEUD2 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILED2 81 " --> pdb=" O GLYD2 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALD2 82 " --> pdb=" O VALD2 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUD2 94 " --> pdb=" O SERD2 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHED2 96 " --> pdb=" O ILED2 92 " (cutoff:3.500A) Processing helix chain 'D3' and resid 9 through 42 removed outlier: 3.603A pdb=" N ALAD3 37 " --> pdb=" O ILED3 33 " (cutoff:3.500A) 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: 4.092A pdb=" N GLYD3 80 " --> pdb=" O LEUD3 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILED3 81 " --> pdb=" O GLYD3 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VALD3 82 " --> pdb=" O VALD3 78 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLUD3 94 " --> pdb=" O SERD3 90 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N PHED3 96 " --> pdb=" O ILED3 92 " (cutoff:3.500A) 12400 hydrogen bonds defined for protein. 37200 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 52.66 Time building geometry restraints manager: 48.93 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: 40188 1.34 - 1.46: 22172 1.46 - 1.57: 77040 1.57 - 1.69: 0 1.69 - 1.80: 800 Bond restraints: 140200 Sorted by residual: bond pdb=" N PHECU 69 " pdb=" CA PHECU 69 " ideal model delta sigma weight residual 1.462 1.474 -0.012 9.50e-03 1.11e+04 1.57e+00 bond pdb=" N PHEAS 69 " pdb=" CA PHEAS 69 " ideal model delta sigma weight residual 1.462 1.473 -0.012 9.50e-03 1.11e+04 1.56e+00 bond pdb=" N PHE y 69 " pdb=" CA PHE y 69 " ideal model delta sigma weight residual 1.462 1.473 -0.012 9.50e-03 1.11e+04 1.55e+00 bond pdb=" N PHE 0 69 " pdb=" CA PHE 0 69 " ideal model delta sigma weight residual 1.462 1.473 -0.012 9.50e-03 1.11e+04 1.55e+00 bond pdb=" N PHEDQ 69 " pdb=" CA PHEDQ 69 " ideal model delta sigma weight residual 1.462 1.473 -0.012 9.50e-03 1.11e+04 1.55e+00 ... (remaining 140195 not shown) Histogram of bond angle deviations from ideal: 99.65 - 105.98: 3800 105.98 - 112.30: 75012 112.30 - 118.63: 36563 118.63 - 124.96: 75225 124.96 - 131.29: 1200 Bond angle restraints: 191800 Sorted by residual: angle pdb=" N PHE I 69 " pdb=" CA PHE I 69 " pdb=" C PHE I 69 " ideal model delta sigma weight residual 113.25 116.39 -3.14 1.30e+00 5.92e-01 5.85e+00 angle pdb=" N PHECX 69 " pdb=" CA PHECX 69 " pdb=" C PHECX 69 " ideal model delta sigma weight residual 113.25 116.39 -3.14 1.30e+00 5.92e-01 5.84e+00 angle pdb=" N PHEDE 69 " pdb=" CA PHEDE 69 " pdb=" C PHEDE 69 " ideal model delta sigma weight residual 113.25 116.39 -3.14 1.30e+00 5.92e-01 5.84e+00 angle pdb=" N PHEAC 69 " pdb=" CA PHEAC 69 " pdb=" C PHEAC 69 " ideal model delta sigma weight residual 113.25 116.39 -3.14 1.30e+00 5.92e-01 5.84e+00 angle pdb=" N PHED1 69 " pdb=" CA PHED1 69 " pdb=" C PHED1 69 " ideal model delta sigma weight residual 113.25 116.39 -3.14 1.30e+00 5.92e-01 5.83e+00 ... (remaining 191795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 7.52: 63025 7.52 - 15.04: 9375 15.04 - 22.56: 4346 22.56 - 30.07: 2054 30.07 - 37.59: 1400 Dihedral angle restraints: 80200 sinusoidal: 27600 harmonic: 52600 Sorted by residual: dihedral pdb=" CA MET 5 62 " pdb=" CB MET 5 62 " pdb=" CG MET 5 62 " pdb=" SD MET 5 62 " ideal model delta sinusoidal sigma weight residual -60.00 -25.18 -34.82 3 1.50e+01 4.44e-03 5.92e+00 dihedral pdb=" CA GLUBF 94 " pdb=" C GLUBF 94 " pdb=" N LYSBF 95 " pdb=" CA LYSBF 95 " ideal model delta harmonic sigma weight residual 180.00 167.83 12.17 0 5.00e+00 4.00e-02 5.92e+00 dihedral pdb=" CA MET 4 62 " pdb=" CB MET 4 62 " pdb=" CG MET 4 62 " pdb=" SD MET 4 62 " ideal model delta sinusoidal sigma weight residual -60.00 -25.19 -34.81 3 1.50e+01 4.44e-03 5.92e+00 ... (remaining 80197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 16828 0.040 - 0.081: 6342 0.081 - 0.121: 1630 0.121 - 0.162: 200 0.162 - 0.202: 200 Chirality restraints: 25200 Sorted by residual: chirality pdb=" CA PHEAC 69 " pdb=" N PHEAC 69 " pdb=" C PHEAC 69 " pdb=" CB PHEAC 69 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.02e+00 chirality pdb=" CA PHE I 69 " pdb=" N PHE I 69 " pdb=" C PHE I 69 " pdb=" CB PHE I 69 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.02e+00 chirality pdb=" CA PHE K 69 " pdb=" N PHE K 69 " pdb=" C PHE K 69 " pdb=" CB PHE K 69 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.01e+00 ... (remaining 25197 not shown) Planarity restraints: 23000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SERDT 46 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.71e+00 pdb=" N PRODT 47 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRODT 47 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRODT 47 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERA5 46 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.71e+00 pdb=" N PROA5 47 " 0.083 5.00e-02 4.00e+02 pdb=" CA PROA5 47 " -0.025 5.00e-02 4.00e+02 pdb=" CD PROA5 47 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SERA0 46 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.71e+00 pdb=" N PROA0 47 " 0.083 5.00e-02 4.00e+02 pdb=" CA PROA0 47 " -0.025 5.00e-02 4.00e+02 pdb=" CD PROA0 47 " -0.026 5.00e-02 4.00e+02 ... (remaining 22997 not shown) Histogram of nonbonded interaction distances: 2.56 - 3.03: 94090 3.03 - 3.50: 157990 3.50 - 3.97: 208351 3.97 - 4.43: 246991 4.43 - 4.90: 369556 Nonbonded interactions: 1076978 Sorted by model distance: nonbonded pdb=" O ILEB7 24 " pdb=" OG SERB7 27 " model vdw 2.563 2.440 nonbonded pdb=" O ILED2 24 " pdb=" OG SERD2 27 " model vdw 2.563 2.440 nonbonded pdb=" O ILECY 24 " pdb=" OG SERCY 27 " model vdw 2.563 2.440 nonbonded pdb=" O ILECW 24 " pdb=" OG SERCW 27 " model vdw 2.563 2.440 nonbonded pdb=" O ILEDW 24 " pdb=" OG SERDW 27 " model vdw 2.563 2.440 ... (remaining 1076973 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'B' selection = chain 'B0' selection = chain 'B1' selection = chain 'B2' selection = chain 'B3' selection = chain 'B4' selection = chain 'B5' selection = chain 'B6' selection = chain 'B7' selection = chain 'B8' selection = chain 'B9' selection = chain 'BA' selection = chain 'BB' selection = chain 'BC' selection = chain 'BD' selection = chain 'BE' selection = chain 'BF' selection = chain 'BG' selection = chain 'BH' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BK' selection = chain 'BL' selection = chain 'BM' selection = chain 'BN' selection = chain 'BO' selection = chain 'BP' selection = chain 'BQ' selection = chain 'BR' selection = chain 'BS' selection = chain 'BT' selection = chain 'BU' selection = chain 'BV' selection = chain 'BW' selection = chain 'BX' selection = chain 'BY' selection = chain 'BZ' selection = chain 'C' selection = chain 'C0' selection = chain 'C1' selection = chain 'C2' selection = chain 'C3' selection = chain 'C4' selection = chain 'C5' selection = chain 'C6' selection = chain 'C7' selection = chain 'C8' selection = chain 'C9' selection = chain 'CA' selection = chain 'CB' selection = chain 'CC' selection = chain 'CD' selection = chain 'CE' selection = chain 'CF' selection = chain 'CG' selection = chain 'CH' selection = chain 'CI' selection = chain 'CJ' selection = chain 'CK' selection = chain 'CL' selection = chain 'CM' selection = chain 'CN' selection = chain 'CO' selection = chain 'CP' selection = chain 'CQ' selection = chain 'CR' selection = chain 'CS' selection = chain 'CT' selection = chain 'CU' selection = chain 'CV' selection = chain 'CW' selection = chain 'CX' selection = chain 'CY' selection = chain 'CZ' selection = chain 'D' selection = chain 'D0' selection = chain 'D1' selection = chain 'D2' selection = chain 'D3' selection = chain 'DA' selection = chain 'DB' selection = chain 'DC' selection = chain 'DD' selection = chain 'DE' selection = chain 'DF' selection = chain 'DG' selection = chain 'DH' selection = chain 'DI' selection = chain 'DJ' selection = chain 'DK' selection = chain 'DL' selection = chain 'DM' selection = chain 'DN' selection = chain 'DO' selection = chain 'DP' selection = chain 'DQ' selection = chain 'DR' selection = chain 'DS' selection = chain 'DT' selection = chain 'DU' selection = chain 'DV' selection = chain 'DW' selection = chain 'DX' selection = chain 'DY' selection = chain 'DZ' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.150 Extract box with map and model: 22.670 Check model and map are aligned: 1.540 Set scattering table: 0.950 Process input model: 278.410 Find NCS groups from input model: 8.670 Set up NCS constraints: 5.070 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:2.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 323.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8528 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 : 0.003 0.022 140200 Z= 0.210 Angle : 0.678 4.928 191800 Z= 0.356 Chirality : 0.048 0.202 25200 Planarity : 0.007 0.048 23000 Dihedral : 11.369 37.592 46600 Min Nonbonded Distance : 2.563 Molprobity Statistics. All-atom Clashscore : 18.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % 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: 3.01 (0.07), residues: 18400 helix: 3.05 (0.04), residues: 16000 sheet: None (None), residues: 0 loop : -6.29 (0.05), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISBY 56 PHE 0.025 0.003 PHE S 68 TYR 0.001 0.000 TYR C 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 3702 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3702 time to evaluate : 10.502 Fit side-chains REVERT: D 95 LYS cc_start: 0.8668 (mmtt) cc_final: 0.8159 (tmtt) REVERT: E 95 LYS cc_start: 0.8719 (mmtt) cc_final: 0.8266 (tmtt) REVERT: F 24 ILE cc_start: 0.8936 (mt) cc_final: 0.8612 (mm) REVERT: F 95 LYS cc_start: 0.8790 (mmtt) cc_final: 0.8142 (tmtt) REVERT: G 95 LYS cc_start: 0.8692 (mmtt) cc_final: 0.8074 (tmtt) REVERT: I 60 ASN cc_start: 0.8847 (m-40) cc_final: 0.8597 (m110) REVERT: T 24 ILE cc_start: 0.9060 (mt) cc_final: 0.8660 (mm) REVERT: 8 60 ASN cc_start: 0.8770 (m-40) cc_final: 0.8446 (m110) REVERT: 9 95 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8625 (mmtt) REVERT: a 66 PHE cc_start: 0.8615 (m-10) cc_final: 0.8070 (m-80) REVERT: f 66 PHE cc_start: 0.8809 (m-10) cc_final: 0.8282 (m-10) REVERT: j 66 PHE cc_start: 0.8636 (m-10) cc_final: 0.8431 (m-10) REVERT: u 66 PHE cc_start: 0.8671 (m-10) cc_final: 0.8451 (m-10) REVERT: u 95 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8619 (mmtt) REVERT: w 9 ASP cc_start: 0.7794 (t70) cc_final: 0.7409 (m-30) REVERT: w 66 PHE cc_start: 0.8671 (m-10) cc_final: 0.8467 (m-10) REVERT: x 9 ASP cc_start: 0.8038 (t70) cc_final: 0.7814 (t70) REVERT: y 62 MET cc_start: 0.8614 (mmm) cc_final: 0.8205 (mmm) REVERT: AA 9 ASP cc_start: 0.8183 (t70) cc_final: 0.7947 (t70) REVERT: AB 9 ASP cc_start: 0.7576 (t70) cc_final: 0.7354 (t70) REVERT: AC 93 MET cc_start: 0.8694 (tpp) cc_final: 0.8341 (mmm) REVERT: AD 93 MET cc_start: 0.8700 (tpp) cc_final: 0.8358 (mmm) REVERT: AT 62 MET cc_start: 0.8472 (mmm) cc_final: 0.8148 (mmm) REVERT: AU 8 PHE cc_start: 0.7516 (t80) cc_final: 0.7223 (t80) REVERT: AV 62 MET cc_start: 0.8526 (mmm) cc_final: 0.8226 (mmm) REVERT: AZ 90 SER cc_start: 0.9006 (p) cc_final: 0.8787 (p) REVERT: A0 93 MET cc_start: 0.8957 (tpp) cc_final: 0.8688 (tpp) REVERT: A3 90 SER cc_start: 0.8839 (p) cc_final: 0.8612 (p) REVERT: BE 36 THR cc_start: 0.9338 (m) cc_final: 0.9051 (p) REVERT: BE 93 MET cc_start: 0.8817 (tpp) cc_final: 0.8603 (mmm) REVERT: BJ 62 MET cc_start: 0.8499 (mmm) cc_final: 0.8270 (mmm) REVERT: BM 62 MET cc_start: 0.8575 (mmm) cc_final: 0.8283 (mmm) REVERT: BR 62 MET cc_start: 0.8550 (mmm) cc_final: 0.8318 (mmm) REVERT: BS 62 MET cc_start: 0.8420 (mmm) cc_final: 0.8180 (mmm) REVERT: BV 93 MET cc_start: 0.8710 (tpp) cc_final: 0.8505 (tpp) REVERT: BX 62 MET cc_start: 0.8497 (mmm) cc_final: 0.8041 (mmm) REVERT: BY 62 MET cc_start: 0.8528 (mmm) cc_final: 0.8105 (mmm) REVERT: BY 66 PHE cc_start: 0.8452 (m-10) cc_final: 0.7952 (m-10) REVERT: B0 66 PHE cc_start: 0.8505 (m-10) cc_final: 0.8282 (m-10) REVERT: B1 9 ASP cc_start: 0.7927 (t70) cc_final: 0.7724 (t70) REVERT: B6 9 ASP cc_start: 0.8077 (t70) cc_final: 0.7836 (t70) REVERT: B6 62 MET cc_start: 0.8691 (mmm) cc_final: 0.8284 (mmm) REVERT: B9 9 ASP cc_start: 0.8214 (t70) cc_final: 0.7953 (t70) REVERT: CA 66 PHE cc_start: 0.8512 (m-10) cc_final: 0.8040 (m-10) REVERT: CG 24 ILE cc_start: 0.9216 (mt) cc_final: 0.9010 (mt) REVERT: CH 9 ASP cc_start: 0.8137 (t70) cc_final: 0.7833 (t70) REVERT: CH 93 MET cc_start: 0.8704 (tpp) cc_final: 0.8358 (mpp) REVERT: CI 93 MET cc_start: 0.8816 (tpp) cc_final: 0.8585 (tpp) REVERT: CK 62 MET cc_start: 0.8547 (mmm) cc_final: 0.8329 (mmm) REVERT: CK 93 MET cc_start: 0.8935 (tpp) cc_final: 0.8686 (tpp) REVERT: CM 93 MET cc_start: 0.8918 (tpp) cc_final: 0.8319 (mpp) REVERT: CN 93 MET cc_start: 0.8892 (tpp) cc_final: 0.8436 (mpp) REVERT: CO 93 MET cc_start: 0.8902 (tpp) cc_final: 0.8559 (tpp) REVERT: CQ 44 ASN cc_start: 0.8935 (m110) cc_final: 0.8596 (p0) REVERT: CQ 93 MET cc_start: 0.8816 (tpp) cc_final: 0.8443 (tpp) REVERT: CS 93 MET cc_start: 0.8956 (tpp) cc_final: 0.8569 (tpp) REVERT: CT 44 ASN cc_start: 0.8904 (m110) cc_final: 0.8688 (p0) REVERT: CT 66 PHE cc_start: 0.8507 (m-10) cc_final: 0.8078 (m-10) REVERT: CT 93 MET cc_start: 0.8868 (tpp) cc_final: 0.8626 (tpp) REVERT: CV 62 MET cc_start: 0.8292 (mmm) cc_final: 0.8066 (mmm) REVERT: CX 93 MET cc_start: 0.8896 (tpp) cc_final: 0.8478 (tpp) REVERT: CY 93 MET cc_start: 0.8785 (tpp) cc_final: 0.8518 (tpp) REVERT: C1 62 MET cc_start: 0.8461 (mmm) cc_final: 0.8123 (mmm) REVERT: C6 24 ILE cc_start: 0.9190 (mt) cc_final: 0.8964 (mm) REVERT: C6 44 ASN cc_start: 0.8815 (m110) cc_final: 0.8612 (p0) REVERT: DJ 66 PHE cc_start: 0.8357 (m-10) cc_final: 0.8064 (m-10) REVERT: DM 62 MET cc_start: 0.8871 (mmm) cc_final: 0.8567 (mmm) REVERT: DO 66 PHE cc_start: 0.8490 (m-10) cc_final: 0.8175 (m-10) REVERT: DR 62 MET cc_start: 0.8811 (mmm) cc_final: 0.8502 (mmm) REVERT: DT 34 PHE cc_start: 0.8271 (t80) cc_final: 0.8058 (t80) REVERT: DV 62 MET cc_start: 0.8583 (mmm) cc_final: 0.8298 (mmm) REVERT: DW 62 MET cc_start: 0.8764 (mmm) cc_final: 0.8501 (mmm) REVERT: DX 62 MET cc_start: 0.8466 (mmm) cc_final: 0.8251 (mmm) REVERT: DY 66 PHE cc_start: 0.8097 (m-10) cc_final: 0.7679 (m-10) REVERT: D0 66 PHE cc_start: 0.8291 (m-10) cc_final: 0.7947 (m-10) REVERT: D1 62 MET cc_start: 0.8458 (mmm) cc_final: 0.7810 (mmm) REVERT: D1 66 PHE cc_start: 0.8232 (m-10) cc_final: 0.7714 (m-80) REVERT: D3 8 PHE cc_start: 0.7606 (t80) cc_final: 0.7365 (t80) outliers start: 0 outliers final: 0 residues processed: 3702 average time/residue: 1.0798 time to fit residues: 7286.7491 Evaluate side-chains 2649 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2649 time to evaluate : 11.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 3.9990 chunk 1364 optimal weight: 7.9990 chunk 757 optimal weight: 9.9990 chunk 466 optimal weight: 0.8980 chunk 920 optimal weight: 0.9990 chunk 728 optimal weight: 0.5980 chunk 1410 optimal weight: 2.9990 chunk 545 optimal weight: 2.9990 chunk 857 optimal weight: 0.6980 chunk 1050 optimal weight: 0.9980 chunk 1634 optimal weight: 5.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 56 HIS b 56 HIS f 56 HIS v 56 HIS AA 56 HIS AE 56 HIS DY 56 HIS DZ 56 HIS D0 56 HIS D3 56 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8564 moved from start: 0.1877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 140200 Z= 0.222 Angle : 0.649 8.876 191800 Z= 0.331 Chirality : 0.043 0.128 25200 Planarity : 0.007 0.047 23000 Dihedral : 3.829 14.836 19000 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.77 % Favored : 94.23 % Rotamer: Outliers : 2.21 % Allowed : 14.63 % Favored : 83.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.35 (0.06), residues: 18400 helix: 3.29 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.55 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISB4 56 PHE 0.020 0.002 PHEAU 34 TYR 0.008 0.001 TYRDM 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 3114 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 2782 time to evaluate : 11.707 Fit side-chains REVERT: D 95 LYS cc_start: 0.8969 (mmtt) cc_final: 0.8247 (tmtt) REVERT: E 95 LYS cc_start: 0.9007 (mmtt) cc_final: 0.8186 (tmtt) REVERT: F 24 ILE cc_start: 0.9017 (mt) cc_final: 0.8682 (mm) REVERT: F 69 PHE cc_start: 0.8056 (OUTLIER) cc_final: 0.7853 (t80) REVERT: F 95 LYS cc_start: 0.9049 (mmtt) cc_final: 0.8092 (tmtt) REVERT: I 60 ASN cc_start: 0.8791 (m-40) cc_final: 0.8537 (m110) REVERT: I 68 PHE cc_start: 0.8617 (OUTLIER) cc_final: 0.8191 (t80) REVERT: I 69 PHE cc_start: 0.8182 (OUTLIER) cc_final: 0.7936 (t80) REVERT: M 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8070 (t80) REVERT: R 36 THR cc_start: 0.9300 (m) cc_final: 0.9018 (p) REVERT: U 69 PHE cc_start: 0.8106 (OUTLIER) cc_final: 0.7579 (t80) REVERT: X 69 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7919 (t80) REVERT: 1 69 PHE cc_start: 0.8219 (OUTLIER) cc_final: 0.7960 (t80) REVERT: 4 68 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8131 (t80) REVERT: 5 69 PHE cc_start: 0.8114 (OUTLIER) cc_final: 0.7816 (t80) REVERT: 6 68 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8163 (t80) REVERT: 8 60 ASN cc_start: 0.8803 (m-40) cc_final: 0.8536 (m110) REVERT: 9 95 LYS cc_start: 0.8965 (mmtt) cc_final: 0.8630 (mmtt) REVERT: e 95 LYS cc_start: 0.8971 (mmtt) cc_final: 0.8739 (mmtt) REVERT: i 68 PHE cc_start: 0.8264 (OUTLIER) cc_final: 0.8016 (t80) REVERT: i 95 LYS cc_start: 0.8977 (mmtt) cc_final: 0.8763 (mmtt) REVERT: k 69 PHE cc_start: 0.7966 (OUTLIER) cc_final: 0.7659 (t80) REVERT: n 69 PHE cc_start: 0.8070 (OUTLIER) cc_final: 0.7856 (t80) REVERT: o 69 PHE cc_start: 0.7904 (OUTLIER) cc_final: 0.7543 (t80) REVERT: u 69 PHE cc_start: 0.8136 (OUTLIER) cc_final: 0.7816 (t80) REVERT: u 95 LYS cc_start: 0.9059 (mmtt) cc_final: 0.8674 (mmtt) REVERT: AB 9 ASP cc_start: 0.7604 (t70) cc_final: 0.7390 (t70) REVERT: AC 93 MET cc_start: 0.8754 (tpp) cc_final: 0.8384 (mmm) REVERT: AG 62 MET cc_start: 0.8620 (mmp) cc_final: 0.8282 (mmm) REVERT: AG 68 PHE cc_start: 0.8254 (OUTLIER) cc_final: 0.8000 (t80) REVERT: AI 69 PHE cc_start: 0.8173 (OUTLIER) cc_final: 0.7757 (t80) REVERT: AJ 13 ILE cc_start: 0.9391 (mm) cc_final: 0.9185 (mm) REVERT: AM 26 LEU cc_start: 0.8804 (mt) cc_final: 0.8555 (mp) REVERT: AN 69 PHE cc_start: 0.7986 (OUTLIER) cc_final: 0.7644 (t80) REVERT: AP 69 PHE cc_start: 0.8054 (OUTLIER) cc_final: 0.7660 (t80) REVERT: AR 93 MET cc_start: 0.8800 (tpp) cc_final: 0.8496 (tpp) REVERT: AS 68 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.8137 (t80) REVERT: AU 36 THR cc_start: 0.9410 (m) cc_final: 0.9153 (p) REVERT: AU 69 PHE cc_start: 0.8181 (OUTLIER) cc_final: 0.7685 (t80) REVERT: AV 62 MET cc_start: 0.8545 (mmm) cc_final: 0.8344 (mmm) REVERT: A1 62 MET cc_start: 0.8482 (mmp) cc_final: 0.8216 (mmm) REVERT: A5 62 MET cc_start: 0.8480 (mmp) cc_final: 0.8277 (mmm) REVERT: A6 93 MET cc_start: 0.8694 (tpp) cc_final: 0.8366 (tpp) REVERT: BA 69 PHE cc_start: 0.8150 (OUTLIER) cc_final: 0.7773 (t80) REVERT: BB 44 ASN cc_start: 0.8445 (m-40) cc_final: 0.8168 (p0) REVERT: BE 93 MET cc_start: 0.8895 (tpp) cc_final: 0.8654 (mmm) REVERT: BF 68 PHE cc_start: 0.8293 (OUTLIER) cc_final: 0.8088 (t80) REVERT: BG 93 MET cc_start: 0.9066 (mmm) cc_final: 0.8817 (tpp) REVERT: BN 93 MET cc_start: 0.9074 (mmm) cc_final: 0.8783 (tpp) REVERT: BO 69 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.7974 (t80) REVERT: BP 44 ASN cc_start: 0.8679 (p0) cc_final: 0.8259 (p0) REVERT: BQ 36 THR cc_start: 0.9395 (m) cc_final: 0.9171 (p) REVERT: BR 44 ASN cc_start: 0.8687 (p0) cc_final: 0.8370 (p0) REVERT: BS 36 THR cc_start: 0.9396 (m) cc_final: 0.9142 (p) REVERT: BS 44 ASN cc_start: 0.8554 (p0) cc_final: 0.8158 (p0) REVERT: BW 62 MET cc_start: 0.8569 (mmm) cc_final: 0.8361 (mmm) REVERT: BX 36 THR cc_start: 0.9426 (m) cc_final: 0.9177 (p) REVERT: BX 44 ASN cc_start: 0.8638 (p0) cc_final: 0.8370 (p0) REVERT: BY 62 MET cc_start: 0.8555 (mmm) cc_final: 0.8352 (mmm) REVERT: B0 36 THR cc_start: 0.9455 (m) cc_final: 0.9181 (p) REVERT: B0 69 PHE cc_start: 0.8298 (OUTLIER) cc_final: 0.7980 (t80) REVERT: B1 36 THR cc_start: 0.9421 (m) cc_final: 0.9163 (p) REVERT: B2 44 ASN cc_start: 0.8719 (p0) cc_final: 0.8365 (p0) REVERT: B4 44 ASN cc_start: 0.8670 (p0) cc_final: 0.8430 (p0) REVERT: B7 44 ASN cc_start: 0.8669 (p0) cc_final: 0.8411 (p0) REVERT: B7 69 PHE cc_start: 0.8380 (OUTLIER) cc_final: 0.7845 (t80) REVERT: B9 9 ASP cc_start: 0.8197 (t70) cc_final: 0.7954 (t70) REVERT: CD 34 PHE cc_start: 0.7882 (t80) cc_final: 0.7548 (t80) REVERT: CF 62 MET cc_start: 0.8791 (mmp) cc_final: 0.8492 (mmp) REVERT: CH 9 ASP cc_start: 0.8196 (t70) cc_final: 0.7910 (t70) REVERT: CM 44 ASN cc_start: 0.8553 (p0) cc_final: 0.8339 (p0) REVERT: CO 93 MET cc_start: 0.8847 (tpp) cc_final: 0.8613 (tpp) REVERT: CP 44 ASN cc_start: 0.8554 (p0) cc_final: 0.8353 (p0) REVERT: CP 62 MET cc_start: 0.8462 (mmp) cc_final: 0.8244 (mmm) REVERT: CQ 44 ASN cc_start: 0.8877 (m110) cc_final: 0.8612 (p0) REVERT: CX 44 ASN cc_start: 0.8735 (p0) cc_final: 0.8361 (p0) REVERT: CY 93 MET cc_start: 0.8836 (tpp) cc_final: 0.8538 (tpp) REVERT: C1 36 THR cc_start: 0.9188 (m) cc_final: 0.8907 (p) REVERT: C1 44 ASN cc_start: 0.8447 (p0) cc_final: 0.8168 (p0) REVERT: C2 44 ASN cc_start: 0.8632 (p0) cc_final: 0.8312 (p0) REVERT: C2 62 MET cc_start: 0.8371 (mmp) cc_final: 0.8038 (mmm) REVERT: C3 44 ASN cc_start: 0.8639 (p0) cc_final: 0.8381 (p0) REVERT: C4 44 ASN cc_start: 0.8711 (p0) cc_final: 0.8481 (p0) REVERT: C7 44 ASN cc_start: 0.8656 (p0) cc_final: 0.8432 (p0) REVERT: C8 93 MET cc_start: 0.8769 (tpp) cc_final: 0.8553 (tpp) REVERT: DB 38 THR cc_start: 0.8475 (OUTLIER) cc_final: 0.8195 (t) REVERT: DJ 69 PHE cc_start: 0.8406 (OUTLIER) cc_final: 0.8189 (t80) REVERT: DP 93 MET cc_start: 0.8820 (tpp) cc_final: 0.8494 (tpp) REVERT: DR 62 MET cc_start: 0.8845 (mmm) cc_final: 0.8611 (mmm) REVERT: DV 62 MET cc_start: 0.8745 (mmm) cc_final: 0.8489 (mmm) REVERT: DX 13 ILE cc_start: 0.9447 (mm) cc_final: 0.9075 (mm) REVERT: DY 62 MET cc_start: 0.8587 (mmm) cc_final: 0.8255 (mmm) REVERT: D0 13 ILE cc_start: 0.9410 (mm) cc_final: 0.9122 (mm) REVERT: D1 62 MET cc_start: 0.8574 (mmm) cc_final: 0.7818 (mmm) REVERT: D1 66 PHE cc_start: 0.8263 (m-10) cc_final: 0.8002 (m-80) REVERT: D2 69 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8006 (t80) REVERT: D3 62 MET cc_start: 0.8505 (mmm) cc_final: 0.8002 (mmm) outliers start: 332 outliers final: 192 residues processed: 2998 average time/residue: 1.1179 time to fit residues: 6076.6864 Evaluate side-chains 2773 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 2552 time to evaluate : 11.538 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 38 THR Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 38 THR Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 3 residue 38 THR Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 68 PHE Chi-restraints excluded: chain 5 residue 38 THR Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 38 THR Chi-restraints excluded: chain 6 residue 68 PHE Chi-restraints excluded: chain 7 residue 38 THR Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 38 THR Chi-restraints excluded: chain 9 residue 38 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 38 THR Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain b residue 38 THR Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain c residue 38 THR Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 38 THR Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 38 THR Chi-restraints excluded: chain g residue 38 THR Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain h residue 38 THR Chi-restraints excluded: chain i residue 68 PHE Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 38 THR Chi-restraints excluded: chain l residue 91 ILE Chi-restraints excluded: chain n residue 38 THR Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 38 THR Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain r residue 38 THR Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 73 TYR Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain y residue 38 THR Chi-restraints excluded: chain z residue 38 THR Chi-restraints excluded: chain AA residue 38 THR Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 38 THR Chi-restraints excluded: chain AB residue 68 PHE Chi-restraints excluded: chain AC residue 38 THR Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AE residue 38 THR Chi-restraints excluded: chain AG residue 38 THR Chi-restraints excluded: chain AG residue 68 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 38 THR Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 38 THR Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 38 THR Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 38 THR Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 38 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 38 THR Chi-restraints excluded: chain AR residue 73 TYR Chi-restraints excluded: chain AS residue 68 PHE Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 68 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AZ residue 38 THR Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A1 residue 38 THR Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A2 residue 90 SER Chi-restraints excluded: chain A5 residue 38 THR Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 38 THR Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain BD residue 38 THR Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BH residue 38 THR Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BL residue 38 THR Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 38 THR Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B0 residue 93 MET Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B2 residue 93 MET Chi-restraints excluded: chain B3 residue 38 THR Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 38 THR Chi-restraints excluded: chain CT residue 27 SER Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CU residue 27 SER Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 93 MET Chi-restraints excluded: chain CW residue 27 SER Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 38 THR Chi-restraints excluded: chain CY residue 27 SER Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain C0 residue 68 PHE Chi-restraints excluded: chain C0 residue 93 MET Chi-restraints excluded: chain C1 residue 27 SER Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C4 residue 27 SER Chi-restraints excluded: chain C5 residue 27 SER Chi-restraints excluded: chain C5 residue 38 THR Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C7 residue 27 SER Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 38 THR Chi-restraints excluded: chain DB residue 38 THR Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DH residue 95 LYS Chi-restraints excluded: chain DI residue 27 SER Chi-restraints excluded: chain DI residue 38 THR Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DL residue 24 ILE Chi-restraints excluded: chain DL residue 38 THR Chi-restraints excluded: chain DM residue 24 ILE Chi-restraints excluded: chain DM residue 27 SER Chi-restraints excluded: chain DN residue 24 ILE Chi-restraints excluded: chain DN residue 27 SER Chi-restraints excluded: chain DP residue 27 SER Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 95 LYS Chi-restraints excluded: chain DR residue 27 SER Chi-restraints excluded: chain DS residue 93 MET Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DU residue 27 SER Chi-restraints excluded: chain DW residue 27 SER Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DX residue 27 SER Chi-restraints excluded: chain DZ residue 27 SER Chi-restraints excluded: chain D0 residue 27 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D1 residue 27 SER Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 0.9980 chunk 507 optimal weight: 10.0000 chunk 1360 optimal weight: 5.9990 chunk 1113 optimal weight: 4.9990 chunk 450 optimal weight: 8.9990 chunk 1637 optimal weight: 0.9990 chunk 1769 optimal weight: 8.9990 chunk 1458 optimal weight: 8.9990 chunk 1623 optimal weight: 1.9990 chunk 558 optimal weight: 7.9990 chunk 1313 optimal weight: 5.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 56 HIS b 56 HIS f 56 HIS v 56 HIS AA 56 HIS AE 56 HIS DY 56 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 moved from start: 0.2353 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 140200 Z= 0.296 Angle : 0.655 9.570 191800 Z= 0.333 Chirality : 0.042 0.128 25200 Planarity : 0.006 0.065 23000 Dihedral : 3.777 15.510 19000 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.68 % Favored : 94.32 % Rotamer: Outliers : 3.85 % Allowed : 17.43 % Favored : 78.72 % 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: 3.59 (0.06), residues: 18400 helix: 3.45 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.44 (0.06), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISBS 56 PHE 0.023 0.002 PHECC 34 TYR 0.016 0.001 TYR A 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 3085 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 578 poor density : 2507 time to evaluate : 10.513 Fit side-chains REVERT: B 69 PHE cc_start: 0.8422 (OUTLIER) cc_final: 0.7914 (t80) REVERT: D 69 PHE cc_start: 0.8417 (OUTLIER) cc_final: 0.7766 (t80) REVERT: D 95 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8230 (tmtt) REVERT: E 95 LYS cc_start: 0.9119 (mmtt) cc_final: 0.8223 (tmtt) REVERT: F 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8028 (t80) REVERT: F 95 LYS cc_start: 0.9090 (mmtt) cc_final: 0.8132 (tmtt) REVERT: I 60 ASN cc_start: 0.8889 (m-40) cc_final: 0.8588 (m110) REVERT: I 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.8191 (t80) REVERT: K 69 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.7845 (t80) REVERT: L 69 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.8055 (t80) REVERT: M 69 PHE cc_start: 0.8658 (OUTLIER) cc_final: 0.8187 (t80) REVERT: O 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.7637 (t80) REVERT: R 69 PHE cc_start: 0.8665 (OUTLIER) cc_final: 0.7553 (t80) REVERT: U 69 PHE cc_start: 0.8539 (OUTLIER) cc_final: 0.7952 (t80) REVERT: V 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.8138 (t80) REVERT: X 69 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8265 (t80) REVERT: 5 69 PHE cc_start: 0.8513 (OUTLIER) cc_final: 0.8071 (t80) REVERT: 6 69 PHE cc_start: 0.8483 (OUTLIER) cc_final: 0.7664 (t80) REVERT: 9 95 LYS cc_start: 0.8942 (mmtt) cc_final: 0.8600 (mmtt) REVERT: e 95 LYS cc_start: 0.9033 (mmtt) cc_final: 0.8749 (mmtt) REVERT: f 91 ILE cc_start: 0.9366 (tp) cc_final: 0.8965 (tp) REVERT: f 95 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8470 (mmtt) REVERT: k 69 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.7959 (t80) REVERT: n 69 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.8084 (t80) REVERT: o 69 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.7804 (t80) REVERT: p 95 LYS cc_start: 0.9018 (mmtm) cc_final: 0.8733 (mmtm) REVERT: s 69 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.8226 (t80) REVERT: t 69 PHE cc_start: 0.8365 (OUTLIER) cc_final: 0.7999 (t80) REVERT: u 9 ASP cc_start: 0.7566 (t70) cc_final: 0.7241 (t70) REVERT: u 69 PHE cc_start: 0.8647 (OUTLIER) cc_final: 0.8125 (t80) REVERT: u 95 LYS cc_start: 0.9077 (mmtt) cc_final: 0.8716 (mmtt) REVERT: x 44 ASN cc_start: 0.8667 (OUTLIER) cc_final: 0.8403 (p0) REVERT: z 69 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.8167 (t80) REVERT: AA 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8272 (m-80) REVERT: AE 69 PHE cc_start: 0.8459 (OUTLIER) cc_final: 0.8168 (t80) REVERT: AG 62 MET cc_start: 0.8629 (mmp) cc_final: 0.8337 (mmm) REVERT: AH 13 ILE cc_start: 0.9496 (mm) cc_final: 0.9257 (mm) REVERT: AJ 69 PHE cc_start: 0.8384 (OUTLIER) cc_final: 0.8076 (t80) REVERT: AN 69 PHE cc_start: 0.8376 (OUTLIER) cc_final: 0.7903 (t80) REVERT: AR 93 MET cc_start: 0.8842 (tpp) cc_final: 0.8495 (tpp) REVERT: AU 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.7772 (t80) REVERT: A0 44 ASN cc_start: 0.8614 (m-40) cc_final: 0.8385 (p0) REVERT: A3 44 ASN cc_start: 0.8590 (m-40) cc_final: 0.8266 (p0) REVERT: A5 69 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.7922 (m-80) REVERT: BB 44 ASN cc_start: 0.8521 (m-40) cc_final: 0.8303 (p0) REVERT: A 44 ASN cc_start: 0.8585 (m-40) cc_final: 0.8357 (p0) REVERT: BF 69 PHE cc_start: 0.8508 (OUTLIER) cc_final: 0.8014 (t80) REVERT: BG 69 PHE cc_start: 0.8468 (OUTLIER) cc_final: 0.7932 (t80) REVERT: BI 69 PHE cc_start: 0.8592 (OUTLIER) cc_final: 0.8001 (t80) REVERT: BK 69 PHE cc_start: 0.8669 (OUTLIER) cc_final: 0.8289 (t80) REVERT: BM 69 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8156 (t80) REVERT: BN 44 ASN cc_start: 0.8791 (p0) cc_final: 0.8460 (p0) REVERT: BN 69 PHE cc_start: 0.8640 (OUTLIER) cc_final: 0.8057 (t80) REVERT: BN 93 MET cc_start: 0.9069 (mmm) cc_final: 0.8766 (tpp) REVERT: BP 44 ASN cc_start: 0.8888 (p0) cc_final: 0.8410 (p0) REVERT: BR 44 ASN cc_start: 0.8818 (p0) cc_final: 0.8441 (p0) REVERT: BS 36 THR cc_start: 0.9418 (m) cc_final: 0.9202 (p) REVERT: BS 44 ASN cc_start: 0.8765 (p0) cc_final: 0.8303 (p0) REVERT: BS 69 PHE cc_start: 0.8589 (OUTLIER) cc_final: 0.8158 (t80) REVERT: BT 69 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.8296 (t80) REVERT: BV 62 MET cc_start: 0.8610 (mmm) cc_final: 0.8368 (mmm) REVERT: BX 36 THR cc_start: 0.9501 (m) cc_final: 0.9272 (p) REVERT: BX 44 ASN cc_start: 0.8796 (p0) cc_final: 0.8483 (p0) REVERT: BY 69 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.7886 (t80) REVERT: B0 36 THR cc_start: 0.9462 (m) cc_final: 0.9210 (p) REVERT: B4 44 ASN cc_start: 0.8879 (p0) cc_final: 0.8613 (p0) REVERT: B7 44 ASN cc_start: 0.8744 (p0) cc_final: 0.8442 (p0) REVERT: B9 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.7944 (m-80) REVERT: CD 34 PHE cc_start: 0.7935 (t80) cc_final: 0.7608 (t80) REVERT: CH 9 ASP cc_start: 0.8221 (t70) cc_final: 0.7965 (t70) REVERT: CJ 93 MET cc_start: 0.8719 (tpp) cc_final: 0.8509 (tpp) REVERT: CL 69 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.8014 (t80) REVERT: CM 44 ASN cc_start: 0.8683 (p0) cc_final: 0.8444 (p0) REVERT: CP 44 ASN cc_start: 0.8753 (p0) cc_final: 0.8514 (p0) REVERT: CQ 93 MET cc_start: 0.8589 (tpp) cc_final: 0.8374 (tpp) REVERT: CR 69 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.8003 (t80) REVERT: CS 69 PHE cc_start: 0.8603 (OUTLIER) cc_final: 0.8323 (m-80) REVERT: CY 93 MET cc_start: 0.8827 (tpp) cc_final: 0.8534 (tpp) REVERT: C0 69 PHE cc_start: 0.8548 (OUTLIER) cc_final: 0.8139 (t80) REVERT: C1 44 ASN cc_start: 0.8708 (p0) cc_final: 0.8431 (p0) REVERT: C2 44 ASN cc_start: 0.8559 (p0) cc_final: 0.8192 (p0) REVERT: C2 62 MET cc_start: 0.8543 (mmp) cc_final: 0.8253 (mmm) REVERT: C3 44 ASN cc_start: 0.8774 (p0) cc_final: 0.8503 (p0) REVERT: C4 44 ASN cc_start: 0.8871 (p0) cc_final: 0.8526 (p0) REVERT: C4 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.8156 (t80) REVERT: C6 44 ASN cc_start: 0.8659 (p0) cc_final: 0.8334 (p0) REVERT: C7 44 ASN cc_start: 0.8714 (p0) cc_final: 0.8428 (p0) REVERT: C8 69 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.7740 (t80) REVERT: C8 93 MET cc_start: 0.8819 (tpp) cc_final: 0.8581 (tpp) REVERT: DF 62 MET cc_start: 0.8675 (mmp) cc_final: 0.8397 (mmm) REVERT: DG 69 PHE cc_start: 0.8588 (OUTLIER) cc_final: 0.8301 (t80) REVERT: DJ 69 PHE cc_start: 0.8469 (OUTLIER) cc_final: 0.8202 (t80) REVERT: DP 93 MET cc_start: 0.8867 (tpp) cc_final: 0.8531 (tpp) REVERT: DS 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8333 (t80) REVERT: DT 69 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.8205 (t80) REVERT: DV 62 MET cc_start: 0.8790 (mmm) cc_final: 0.8433 (mmm) REVERT: DV 69 PHE cc_start: 0.8721 (OUTLIER) cc_final: 0.8172 (t80) REVERT: DW 44 ASN cc_start: 0.8083 (t0) cc_final: 0.7563 (p0) REVERT: DX 69 PHE cc_start: 0.8589 (OUTLIER) cc_final: 0.8012 (t80) REVERT: DY 62 MET cc_start: 0.8395 (mmm) cc_final: 0.8124 (mmm) REVERT: DY 69 PHE cc_start: 0.8632 (OUTLIER) cc_final: 0.8432 (t80) REVERT: D0 13 ILE cc_start: 0.9441 (mm) cc_final: 0.9209 (mm) REVERT: D0 62 MET cc_start: 0.8443 (mmm) cc_final: 0.8155 (mtt) REVERT: D0 69 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8184 (t80) REVERT: D1 62 MET cc_start: 0.8557 (mmm) cc_final: 0.8213 (mmm) REVERT: D2 44 ASN cc_start: 0.8018 (t0) cc_final: 0.7392 (p0) REVERT: D2 62 MET cc_start: 0.8305 (mmm) cc_final: 0.8030 (mtp) REVERT: D2 69 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8173 (t80) REVERT: D2 73 TYR cc_start: 0.8883 (m-10) cc_final: 0.8652 (m-10) REVERT: D3 62 MET cc_start: 0.8452 (mmm) cc_final: 0.8173 (mmm) outliers start: 578 outliers final: 295 residues processed: 2954 average time/residue: 1.0781 time to fit residues: 5753.8219 Evaluate side-chains 2794 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 2446 time to evaluate : 11.542 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 78 VAL Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain F residue 78 VAL Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 27 SER Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 94 GLU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 18 LEU Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain N residue 76 LEU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 27 SER Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 38 THR Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 38 THR Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 38 THR Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 38 THR Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 38 THR Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 38 THR Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 38 THR Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain b residue 38 THR Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 38 THR Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 38 THR Chi-restraints excluded: chain d residue 93 MET Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 38 THR Chi-restraints excluded: chain f residue 93 MET Chi-restraints excluded: chain g residue 38 THR Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 40 SER Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 36 THR Chi-restraints excluded: chain n residue 38 THR Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 38 THR Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 38 THR Chi-restraints excluded: chain s residue 27 SER Chi-restraints excluded: chain s residue 38 THR Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 69 PHE Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain y residue 27 SER Chi-restraints excluded: chain y residue 38 THR Chi-restraints excluded: chain z residue 38 THR Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 38 THR Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 38 THR Chi-restraints excluded: chain AC residue 38 THR Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 27 SER Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 38 THR Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 27 SER Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 38 THR Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 27 SER Chi-restraints excluded: chain AI residue 38 THR Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 27 SER Chi-restraints excluded: chain AK residue 38 THR Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 38 THR Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AO residue 38 THR Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 38 THR Chi-restraints excluded: chain AR residue 38 THR Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 27 SER Chi-restraints excluded: chain AW residue 90 SER Chi-restraints excluded: chain AW residue 93 MET Chi-restraints excluded: chain AY residue 90 SER Chi-restraints excluded: chain AZ residue 38 THR Chi-restraints excluded: chain AZ residue 90 SER Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 90 SER Chi-restraints excluded: chain A1 residue 38 THR Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A2 residue 90 SER Chi-restraints excluded: chain A3 residue 27 SER Chi-restraints excluded: chain A3 residue 90 SER Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 36 THR Chi-restraints excluded: chain BB residue 38 THR Chi-restraints excluded: chain BC residue 36 THR Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain BD residue 24 ILE Chi-restraints excluded: chain BD residue 38 THR Chi-restraints excluded: chain BE residue 27 SER Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 38 THR Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 27 SER Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 38 THR Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 27 SER Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 27 SER Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B3 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 27 SER Chi-restraints excluded: chain B6 residue 27 SER Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 27 SER Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 27 SER Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B9 residue 38 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CH residue 27 SER Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 27 SER Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CL residue 93 MET Chi-restraints excluded: chain CM residue 27 SER Chi-restraints excluded: chain CM residue 38 THR Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CR residue 27 SER Chi-restraints excluded: chain CR residue 36 THR Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 27 SER Chi-restraints excluded: chain CS residue 38 THR Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CT residue 27 SER Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CU residue 27 SER Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CU residue 90 SER Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CV residue 93 MET Chi-restraints excluded: chain CW residue 27 SER Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 27 SER Chi-restraints excluded: chain CX residue 38 THR Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 27 SER Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain CZ residue 93 MET Chi-restraints excluded: chain C0 residue 40 SER Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C0 residue 93 MET Chi-restraints excluded: chain C1 residue 27 SER Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C3 residue 27 SER Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 27 SER Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 27 SER Chi-restraints excluded: chain C5 residue 38 THR Chi-restraints excluded: chain C6 residue 27 SER Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C7 residue 27 SER Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 27 SER Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 38 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 36 THR Chi-restraints excluded: chain DB residue 27 SER Chi-restraints excluded: chain DB residue 36 THR Chi-restraints excluded: chain DC residue 27 SER Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 36 THR Chi-restraints excluded: chain DE residue 38 THR Chi-restraints excluded: chain DE residue 40 SER Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DI residue 27 SER Chi-restraints excluded: chain DI residue 36 THR Chi-restraints excluded: chain DJ residue 69 PHE Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DK residue 36 THR Chi-restraints excluded: chain DL residue 24 ILE Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DM residue 27 SER Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 27 SER Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 27 SER Chi-restraints excluded: chain DO residue 36 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 27 SER Chi-restraints excluded: chain DQ residue 27 SER Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DQ residue 95 LYS Chi-restraints excluded: chain DR residue 27 SER Chi-restraints excluded: chain DR residue 38 THR Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 27 SER Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 27 SER Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 27 SER Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DX residue 27 SER Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 27 SER Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 27 SER Chi-restraints excluded: chain D0 residue 27 SER Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 27 SER Chi-restraints excluded: chain D2 residue 27 SER Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Chi-restraints excluded: chain D3 residue 27 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.8980 chunk 1231 optimal weight: 6.9990 chunk 849 optimal weight: 2.9990 chunk 181 optimal weight: 2.9990 chunk 781 optimal weight: 3.9990 chunk 1099 optimal weight: 0.9990 chunk 1643 optimal weight: 6.9990 chunk 1739 optimal weight: 0.9990 chunk 858 optimal weight: 4.9990 chunk 1557 optimal weight: 0.1980 chunk 468 optimal weight: 5.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.2508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 140200 Z= 0.222 Angle : 0.636 9.074 191800 Z= 0.324 Chirality : 0.041 0.128 25200 Planarity : 0.006 0.057 23000 Dihedral : 3.869 15.868 19000 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 3.48 % Allowed : 19.55 % Favored : 76.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.50 (0.06), residues: 18400 helix: 3.38 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.39 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HISCJ 56 PHE 0.021 0.001 PHEB7 34 TYR 0.012 0.001 TYR A 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 3187 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 522 poor density : 2665 time to evaluate : 11.693 Fit side-chains REVERT: D 69 PHE cc_start: 0.8315 (OUTLIER) cc_final: 0.7680 (t80) REVERT: E 95 LYS cc_start: 0.9097 (mmtt) cc_final: 0.8208 (tmtt) REVERT: F 69 PHE cc_start: 0.8483 (OUTLIER) cc_final: 0.8097 (t80) REVERT: F 95 LYS cc_start: 0.9060 (mmtt) cc_final: 0.8060 (tmtt) REVERT: I 60 ASN cc_start: 0.8910 (m-40) cc_final: 0.8596 (m110) REVERT: I 68 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8340 (t80) REVERT: I 69 PHE cc_start: 0.8404 (OUTLIER) cc_final: 0.8158 (t80) REVERT: J 69 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.7446 (t80) REVERT: K 69 PHE cc_start: 0.8356 (OUTLIER) cc_final: 0.7780 (t80) REVERT: L 69 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.7980 (t80) REVERT: M 69 PHE cc_start: 0.8566 (OUTLIER) cc_final: 0.8187 (t80) REVERT: O 62 MET cc_start: 0.8219 (mmm) cc_final: 0.7924 (mmm) REVERT: R 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.7489 (t80) REVERT: U 69 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.7954 (t80) REVERT: V 69 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.7836 (t80) REVERT: X 69 PHE cc_start: 0.8406 (OUTLIER) cc_final: 0.8175 (t80) REVERT: 1 69 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8118 (t80) REVERT: 5 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8111 (t80) REVERT: 6 69 PHE cc_start: 0.8424 (OUTLIER) cc_final: 0.7658 (t80) REVERT: d 91 ILE cc_start: 0.9406 (tp) cc_final: 0.9148 (tp) REVERT: d 95 LYS cc_start: 0.8653 (mmtt) cc_final: 0.8042 (mmtt) REVERT: e 93 MET cc_start: 0.8470 (tpp) cc_final: 0.8217 (mtt) REVERT: f 91 ILE cc_start: 0.9319 (tp) cc_final: 0.9008 (tp) REVERT: f 95 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8420 (mmtt) REVERT: g 91 ILE cc_start: 0.9251 (tp) cc_final: 0.8917 (tp) REVERT: g 95 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8632 (mmtt) REVERT: k 69 PHE cc_start: 0.8412 (OUTLIER) cc_final: 0.8041 (t80) REVERT: n 69 PHE cc_start: 0.8435 (OUTLIER) cc_final: 0.8070 (t80) REVERT: o 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.7820 (t80) REVERT: t 69 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.8047 (t80) REVERT: u 9 ASP cc_start: 0.7533 (t70) cc_final: 0.7258 (t70) REVERT: u 69 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.8104 (t80) REVERT: v 44 ASN cc_start: 0.8857 (m-40) cc_final: 0.8540 (p0) REVERT: w 69 PHE cc_start: 0.8300 (OUTLIER) cc_final: 0.7958 (t80) REVERT: x 44 ASN cc_start: 0.8639 (OUTLIER) cc_final: 0.8423 (p0) REVERT: x 69 PHE cc_start: 0.8333 (OUTLIER) cc_final: 0.8126 (t80) REVERT: z 69 PHE cc_start: 0.8365 (OUTLIER) cc_final: 0.8121 (t80) REVERT: AA 69 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.8177 (m-80) REVERT: AA 93 MET cc_start: 0.8804 (tpp) cc_final: 0.8574 (mmm) REVERT: AB 69 PHE cc_start: 0.8472 (OUTLIER) cc_final: 0.8166 (t80) REVERT: AC 69 PHE cc_start: 0.8387 (OUTLIER) cc_final: 0.8179 (t80) REVERT: AE 69 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.8121 (t80) REVERT: AG 62 MET cc_start: 0.8634 (mmp) cc_final: 0.8324 (mmm) REVERT: AG 69 PHE cc_start: 0.8358 (OUTLIER) cc_final: 0.8135 (t80) REVERT: AH 13 ILE cc_start: 0.9469 (mm) cc_final: 0.9253 (mm) REVERT: AN 69 PHE cc_start: 0.8272 (OUTLIER) cc_final: 0.7908 (t80) REVERT: AP 69 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.7832 (t80) REVERT: AQ 69 PHE cc_start: 0.8388 (OUTLIER) cc_final: 0.7817 (t80) REVERT: AR 69 PHE cc_start: 0.8323 (OUTLIER) cc_final: 0.8054 (t80) REVERT: AR 93 MET cc_start: 0.8807 (tpp) cc_final: 0.8479 (tpp) REVERT: AU 36 THR cc_start: 0.9416 (m) cc_final: 0.9190 (p) REVERT: AU 69 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.8008 (t80) REVERT: AY 13 ILE cc_start: 0.9497 (mm) cc_final: 0.9283 (mm) REVERT: AZ 44 ASN cc_start: 0.8695 (m-40) cc_final: 0.8348 (p0) REVERT: AZ 69 PHE cc_start: 0.8200 (OUTLIER) cc_final: 0.7889 (t80) REVERT: A0 44 ASN cc_start: 0.8635 (m-40) cc_final: 0.8433 (p0) REVERT: A1 34 PHE cc_start: 0.8062 (t80) cc_final: 0.7862 (t80) REVERT: A1 69 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.8026 (t80) REVERT: A3 44 ASN cc_start: 0.8622 (m-40) cc_final: 0.8324 (p0) REVERT: A3 69 PHE cc_start: 0.8359 (OUTLIER) cc_final: 0.7916 (t80) REVERT: A5 69 PHE cc_start: 0.8343 (OUTLIER) cc_final: 0.7891 (m-80) REVERT: A7 44 ASN cc_start: 0.8780 (m-40) cc_final: 0.8451 (p0) REVERT: A7 69 PHE cc_start: 0.8235 (OUTLIER) cc_final: 0.7890 (t80) REVERT: A8 69 PHE cc_start: 0.8386 (OUTLIER) cc_final: 0.7836 (t80) REVERT: BA 62 MET cc_start: 0.8496 (mmp) cc_final: 0.8290 (mmm) REVERT: BA 69 PHE cc_start: 0.8242 (OUTLIER) cc_final: 0.7877 (t80) REVERT: BB 44 ASN cc_start: 0.8508 (m-40) cc_final: 0.8279 (p0) REVERT: BF 68 PHE cc_start: 0.8323 (OUTLIER) cc_final: 0.8086 (t80) REVERT: BF 69 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7963 (t80) REVERT: BG 69 PHE cc_start: 0.8522 (OUTLIER) cc_final: 0.7947 (t80) REVERT: BI 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.7980 (t80) REVERT: BK 69 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8217 (t80) REVERT: BM 69 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.8180 (t80) REVERT: BN 36 THR cc_start: 0.9337 (m) cc_final: 0.9135 (p) REVERT: BN 44 ASN cc_start: 0.8938 (p0) cc_final: 0.8539 (p0) REVERT: BN 69 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.8082 (t80) REVERT: BN 93 MET cc_start: 0.9051 (mmm) cc_final: 0.8720 (tpp) REVERT: BO 69 PHE cc_start: 0.8675 (OUTLIER) cc_final: 0.8068 (t80) REVERT: BP 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8388 (p0) REVERT: BQ 44 ASN cc_start: 0.8709 (p0) cc_final: 0.8339 (p0) REVERT: BR 44 ASN cc_start: 0.8920 (p0) cc_final: 0.8576 (p0) REVERT: BS 36 THR cc_start: 0.9399 (m) cc_final: 0.9178 (p) REVERT: BS 44 ASN cc_start: 0.8883 (p0) cc_final: 0.8471 (p0) REVERT: BS 69 PHE cc_start: 0.8459 (OUTLIER) cc_final: 0.8125 (t80) REVERT: BT 69 PHE cc_start: 0.8556 (OUTLIER) cc_final: 0.8350 (t80) REVERT: BU 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.8109 (t80) REVERT: BV 62 MET cc_start: 0.8586 (mmm) cc_final: 0.8308 (mmm) REVERT: BX 44 ASN cc_start: 0.8809 (p0) cc_final: 0.8463 (p0) REVERT: BX 69 PHE cc_start: 0.8489 (OUTLIER) cc_final: 0.8093 (t80) REVERT: BY 69 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.7901 (t80) REVERT: B0 69 PHE cc_start: 0.8528 (OUTLIER) cc_final: 0.8130 (t80) REVERT: B1 62 MET cc_start: 0.8563 (mmm) cc_final: 0.8253 (mmm) REVERT: B4 44 ASN cc_start: 0.8907 (p0) cc_final: 0.8616 (p0) REVERT: B5 9 ASP cc_start: 0.8077 (t70) cc_final: 0.7805 (t70) REVERT: B5 69 PHE cc_start: 0.8290 (OUTLIER) cc_final: 0.7951 (m-80) REVERT: B7 44 ASN cc_start: 0.8908 (p0) cc_final: 0.8708 (p0) REVERT: B7 69 PHE cc_start: 0.8592 (OUTLIER) cc_final: 0.7889 (t80) REVERT: B9 69 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7753 (t80) REVERT: CB 69 PHE cc_start: 0.8403 (OUTLIER) cc_final: 0.7988 (t80) REVERT: CD 34 PHE cc_start: 0.7923 (t80) cc_final: 0.7720 (t80) REVERT: CE 69 PHE cc_start: 0.8447 (OUTLIER) cc_final: 0.8162 (t80) REVERT: CG 95 LYS cc_start: 0.8823 (mmtt) cc_final: 0.8547 (mmtm) REVERT: CH 9 ASP cc_start: 0.8166 (t70) cc_final: 0.7938 (t70) REVERT: CL 44 ASN cc_start: 0.8810 (p0) cc_final: 0.8558 (p0) REVERT: CL 69 PHE cc_start: 0.8497 (OUTLIER) cc_final: 0.8006 (t80) REVERT: CM 44 ASN cc_start: 0.8759 (p0) cc_final: 0.8514 (p0) REVERT: CM 69 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.8185 (t80) REVERT: CO 69 PHE cc_start: 0.8495 (OUTLIER) cc_final: 0.8115 (t80) REVERT: CP 44 ASN cc_start: 0.8740 (p0) cc_final: 0.8471 (p0) REVERT: CP 69 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8265 (t80) REVERT: CQ 44 ASN cc_start: 0.8651 (p0) cc_final: 0.8415 (p0) REVERT: CQ 93 MET cc_start: 0.8522 (tpp) cc_final: 0.8283 (tpp) REVERT: CR 69 PHE cc_start: 0.8430 (OUTLIER) cc_final: 0.8020 (t80) REVERT: CT 44 ASN cc_start: 0.8654 (p0) cc_final: 0.8444 (p0) REVERT: CU 69 PHE cc_start: 0.8474 (OUTLIER) cc_final: 0.8157 (t80) REVERT: CW 69 PHE cc_start: 0.8478 (OUTLIER) cc_final: 0.8203 (t80) REVERT: CX 62 MET cc_start: 0.8473 (mmm) cc_final: 0.8048 (mmm) REVERT: CY 69 PHE cc_start: 0.8444 (OUTLIER) cc_final: 0.8124 (t80) REVERT: CY 93 MET cc_start: 0.8754 (tpp) cc_final: 0.8500 (tpp) REVERT: C0 69 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.8098 (t80) REVERT: C1 44 ASN cc_start: 0.8745 (p0) cc_final: 0.8472 (p0) REVERT: C2 44 ASN cc_start: 0.8632 (p0) cc_final: 0.8375 (p0) REVERT: C2 62 MET cc_start: 0.8472 (mmp) cc_final: 0.8221 (mmm) REVERT: C3 44 ASN cc_start: 0.8817 (p0) cc_final: 0.8559 (p0) REVERT: C4 44 ASN cc_start: 0.8892 (p0) cc_final: 0.8535 (p0) REVERT: C5 69 PHE cc_start: 0.8354 (OUTLIER) cc_final: 0.8053 (t80) REVERT: C6 44 ASN cc_start: 0.8753 (p0) cc_final: 0.8412 (p0) REVERT: C7 44 ASN cc_start: 0.8755 (p0) cc_final: 0.8531 (p0) REVERT: C8 69 PHE cc_start: 0.8330 (OUTLIER) cc_final: 0.7701 (t80) REVERT: DC 62 MET cc_start: 0.8592 (mmp) cc_final: 0.8376 (mmm) REVERT: DD 69 PHE cc_start: 0.8274 (OUTLIER) cc_final: 0.7778 (t80) REVERT: DE 69 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.8039 (t80) REVERT: DF 62 MET cc_start: 0.8602 (mmp) cc_final: 0.8330 (mmm) REVERT: DG 69 PHE cc_start: 0.8475 (OUTLIER) cc_final: 0.8269 (t80) REVERT: DL 69 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.8181 (t80) REVERT: DQ 69 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8281 (t80) REVERT: DQ 95 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8559 (tptt) REVERT: DS 69 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8373 (t80) REVERT: DT 69 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.8288 (t80) REVERT: DV 44 ASN cc_start: 0.8695 (p0) cc_final: 0.8489 (p0) REVERT: DV 62 MET cc_start: 0.8873 (mmm) cc_final: 0.8527 (mmm) REVERT: DV 69 PHE cc_start: 0.8592 (OUTLIER) cc_final: 0.8221 (t80) REVERT: DW 44 ASN cc_start: 0.8057 (t0) cc_final: 0.7513 (p0) REVERT: DX 62 MET cc_start: 0.8110 (mmm) cc_final: 0.7907 (mmm) REVERT: DX 69 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.7990 (t80) REVERT: D0 13 ILE cc_start: 0.9419 (mm) cc_final: 0.9201 (mm) REVERT: D0 69 PHE cc_start: 0.8497 (OUTLIER) cc_final: 0.8191 (t80) REVERT: D2 44 ASN cc_start: 0.8038 (t0) cc_final: 0.7440 (p0) REVERT: D2 69 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8243 (t80) REVERT: D2 95 LYS cc_start: 0.9100 (tptt) cc_final: 0.8889 (tppt) outliers start: 522 outliers final: 240 residues processed: 3025 average time/residue: 1.0632 time to fit residues: 5805.1133 Evaluate side-chains 2862 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 2537 time to evaluate : 11.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain F residue 78 VAL Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 94 GLU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 68 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain X residue 69 PHE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 68 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 68 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 38 THR Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 38 THR Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 73 TYR Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 38 THR Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 38 THR Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 44 ASN Chi-restraints excluded: chain 8 residue 68 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 38 THR Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain b residue 38 THR Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 93 MET Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain f residue 95 LYS Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain g residue 95 LYS Chi-restraints excluded: chain j residue 40 SER Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 38 THR Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain m residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 95 LYS Chi-restraints excluded: chain r residue 95 LYS Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 68 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 69 PHE Chi-restraints excluded: chain y residue 38 THR Chi-restraints excluded: chain y residue 44 ASN Chi-restraints excluded: chain y residue 90 SER Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 38 THR Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 38 THR Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 38 THR Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 33 ILE Chi-restraints excluded: chain AP residue 38 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AT residue 90 SER Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 68 PHE Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AW residue 90 SER Chi-restraints excluded: chain AW residue 93 MET Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AX residue 68 PHE Chi-restraints excluded: chain AZ residue 38 THR Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain AZ residue 90 SER Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 90 SER Chi-restraints excluded: chain A1 residue 38 THR Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 90 SER Chi-restraints excluded: chain A4 residue 93 MET Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 40 SER Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BE residue 69 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 68 PHE Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 27 SER Chi-restraints excluded: chain B5 residue 68 PHE Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B8 residue 69 PHE Chi-restraints excluded: chain B8 residue 95 LYS Chi-restraints excluded: chain B9 residue 38 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CH residue 73 TYR Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 68 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 40 SER Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 38 THR Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 68 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 38 THR Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C0 residue 93 MET Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C5 residue 38 THR Chi-restraints excluded: chain C5 residue 40 SER Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 27 SER Chi-restraints excluded: chain C9 residue 38 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 36 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DH residue 95 LYS Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 68 PHE Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 68 PHE Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DQ residue 95 LYS Chi-restraints excluded: chain DR residue 38 THR Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 38 THR Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 69 PHE Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 9.9990 chunk 987 optimal weight: 3.9990 chunk 25 optimal weight: 0.9980 chunk 1295 optimal weight: 4.9990 chunk 717 optimal weight: 0.9990 chunk 1484 optimal weight: 6.9990 chunk 1202 optimal weight: 6.9990 chunk 2 optimal weight: 0.8980 chunk 888 optimal weight: 1.9990 chunk 1561 optimal weight: 5.9990 chunk 439 optimal weight: 0.9980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 56 HIS 1 56 HIS f 56 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8595 moved from start: 0.2712 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 140200 Z= 0.215 Angle : 0.633 9.588 191800 Z= 0.319 Chirality : 0.041 0.145 25200 Planarity : 0.006 0.052 23000 Dihedral : 3.827 16.057 19000 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.36 % Favored : 94.64 % Rotamer: Outliers : 4.32 % Allowed : 20.42 % Favored : 75.26 % 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: 3.56 (0.06), residues: 18400 helix: 3.41 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.26 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HIS 1 56 PHE 0.023 0.001 PHE 6 34 TYR 0.013 0.001 TYR A 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 3295 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 648 poor density : 2647 time to evaluate : 11.689 Fit side-chains REVERT: B 69 PHE cc_start: 0.8422 (OUTLIER) cc_final: 0.7899 (t80) REVERT: D 69 PHE cc_start: 0.8262 (OUTLIER) cc_final: 0.7629 (t80) REVERT: E 95 LYS cc_start: 0.9075 (mmtt) cc_final: 0.8220 (tmtt) REVERT: F 69 PHE cc_start: 0.8498 (OUTLIER) cc_final: 0.8130 (t80) REVERT: F 95 LYS cc_start: 0.9135 (mmtt) cc_final: 0.8154 (tmtt) REVERT: I 60 ASN cc_start: 0.8904 (m-40) cc_final: 0.8624 (m110) REVERT: I 68 PHE cc_start: 0.8727 (OUTLIER) cc_final: 0.8349 (t80) REVERT: I 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.8180 (t80) REVERT: J 69 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.7468 (t80) REVERT: K 69 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7688 (t80) REVERT: L 69 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.8107 (t80) REVERT: M 69 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.8190 (t80) REVERT: O 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.7607 (t80) REVERT: R 31 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9130 (mm) REVERT: R 69 PHE cc_start: 0.8423 (OUTLIER) cc_final: 0.7289 (t80) REVERT: S 62 MET cc_start: 0.7878 (mmm) cc_final: 0.7663 (mmm) REVERT: U 69 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.7942 (t80) REVERT: V 69 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.7787 (t80) REVERT: Y 73 TYR cc_start: 0.8480 (OUTLIER) cc_final: 0.8228 (m-10) REVERT: 1 69 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.8165 (t80) REVERT: 5 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.8080 (t80) REVERT: 6 69 PHE cc_start: 0.8427 (OUTLIER) cc_final: 0.7656 (t80) REVERT: 9 69 PHE cc_start: 0.8093 (OUTLIER) cc_final: 0.7762 (t80) REVERT: b 95 LYS cc_start: 0.8778 (mmtt) cc_final: 0.8570 (mmmt) REVERT: d 91 ILE cc_start: 0.9371 (tp) cc_final: 0.9132 (tp) REVERT: d 95 LYS cc_start: 0.8530 (mmtt) cc_final: 0.7954 (mmtt) REVERT: f 91 ILE cc_start: 0.9323 (tp) cc_final: 0.8919 (tp) REVERT: f 95 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8389 (mmtt) REVERT: g 91 ILE cc_start: 0.9249 (tp) cc_final: 0.8953 (tp) REVERT: g 95 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8363 (mmtt) REVERT: h 69 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.6767 (t80) REVERT: h 73 TYR cc_start: 0.8465 (m-10) cc_final: 0.7079 (m-10) REVERT: k 69 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.8048 (t80) REVERT: l 69 PHE cc_start: 0.8249 (OUTLIER) cc_final: 0.7861 (t80) REVERT: n 69 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.8043 (t80) REVERT: o 69 PHE cc_start: 0.8321 (OUTLIER) cc_final: 0.7795 (t80) REVERT: p 95 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8632 (mmtm) REVERT: r 95 LYS cc_start: 0.9089 (OUTLIER) cc_final: 0.8832 (mmtt) REVERT: t 69 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.8035 (t80) REVERT: u 9 ASP cc_start: 0.7510 (t70) cc_final: 0.7294 (t70) REVERT: u 44 ASN cc_start: 0.8544 (p0) cc_final: 0.8280 (p0) REVERT: u 69 PHE cc_start: 0.8383 (OUTLIER) cc_final: 0.8031 (t80) REVERT: v 44 ASN cc_start: 0.8870 (m-40) cc_final: 0.8578 (p0) REVERT: w 44 ASN cc_start: 0.8764 (m-40) cc_final: 0.8485 (p0) REVERT: w 69 PHE cc_start: 0.8265 (OUTLIER) cc_final: 0.7940 (t80) REVERT: x 44 ASN cc_start: 0.8665 (OUTLIER) cc_final: 0.8448 (p0) REVERT: y 69 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.8171 (t80) REVERT: z 13 ILE cc_start: 0.9494 (mm) cc_final: 0.9276 (mm) REVERT: z 69 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.8110 (t80) REVERT: AA 69 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.8131 (m-80) REVERT: AA 93 MET cc_start: 0.8802 (tpp) cc_final: 0.8580 (mmm) REVERT: AB 69 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.8160 (t80) REVERT: AC 69 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.8146 (t80) REVERT: AE 69 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.8106 (t80) REVERT: AG 69 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.8114 (t80) REVERT: AH 13 ILE cc_start: 0.9467 (mm) cc_final: 0.9259 (mm) REVERT: AI 69 PHE cc_start: 0.8290 (OUTLIER) cc_final: 0.7846 (t80) REVERT: AI 95 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.7847 (mmmt) REVERT: AJ 69 PHE cc_start: 0.8217 (OUTLIER) cc_final: 0.7803 (t80) REVERT: AN 69 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.8036 (t80) REVERT: AP 69 PHE cc_start: 0.8372 (OUTLIER) cc_final: 0.7848 (t80) REVERT: AQ 69 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.7789 (t80) REVERT: AR 5 THR cc_start: 0.6116 (OUTLIER) cc_final: 0.5901 (t) REVERT: AR 69 PHE cc_start: 0.8296 (OUTLIER) cc_final: 0.8021 (t80) REVERT: AR 93 MET cc_start: 0.8815 (tpp) cc_final: 0.8592 (tpp) REVERT: AU 69 PHE cc_start: 0.8478 (OUTLIER) cc_final: 0.8010 (t80) REVERT: AV 69 PHE cc_start: 0.8181 (OUTLIER) cc_final: 0.7834 (t80) REVERT: AW 69 PHE cc_start: 0.8163 (OUTLIER) cc_final: 0.7943 (t80) REVERT: AW 83 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8771 (mp) REVERT: AY 13 ILE cc_start: 0.9489 (mm) cc_final: 0.9268 (mm) REVERT: AZ 44 ASN cc_start: 0.8606 (m-40) cc_final: 0.8319 (p0) REVERT: AZ 69 PHE cc_start: 0.8175 (OUTLIER) cc_final: 0.7902 (t80) REVERT: A1 93 MET cc_start: 0.8857 (tpp) cc_final: 0.8388 (tpp) REVERT: A2 69 PHE cc_start: 0.8174 (OUTLIER) cc_final: 0.7929 (t80) REVERT: A3 44 ASN cc_start: 0.8638 (m-40) cc_final: 0.8341 (p0) REVERT: A3 69 PHE cc_start: 0.8309 (OUTLIER) cc_final: 0.7892 (t80) REVERT: A3 93 MET cc_start: 0.8862 (tpp) cc_final: 0.8486 (tpp) REVERT: A5 69 PHE cc_start: 0.8332 (OUTLIER) cc_final: 0.7907 (m-80) REVERT: A7 44 ASN cc_start: 0.8798 (m-40) cc_final: 0.8471 (p0) REVERT: A7 69 PHE cc_start: 0.8219 (OUTLIER) cc_final: 0.7886 (t80) REVERT: A8 69 PHE cc_start: 0.8315 (OUTLIER) cc_final: 0.7787 (t80) REVERT: BA 69 PHE cc_start: 0.8290 (OUTLIER) cc_final: 0.7946 (t80) REVERT: BF 68 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.8128 (t80) REVERT: BF 69 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.7958 (t80) REVERT: BG 69 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.8046 (t80) REVERT: BI 44 ASN cc_start: 0.8777 (p0) cc_final: 0.8560 (p0) REVERT: BI 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.7970 (t80) REVERT: BK 69 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.8191 (t80) REVERT: BL 69 PHE cc_start: 0.8457 (OUTLIER) cc_final: 0.7863 (t80) REVERT: BM 69 PHE cc_start: 0.8400 (OUTLIER) cc_final: 0.8148 (t80) REVERT: BN 44 ASN cc_start: 0.8979 (p0) cc_final: 0.8555 (p0) REVERT: BN 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.8101 (t80) REVERT: BN 93 MET cc_start: 0.9060 (mmm) cc_final: 0.8714 (tpp) REVERT: BO 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8213 (t80) REVERT: BP 44 ASN cc_start: 0.8915 (p0) cc_final: 0.8420 (p0) REVERT: BQ 44 ASN cc_start: 0.8799 (p0) cc_final: 0.8413 (p0) REVERT: BR 44 ASN cc_start: 0.8877 (p0) cc_final: 0.8560 (p0) REVERT: BS 44 ASN cc_start: 0.8886 (p0) cc_final: 0.8462 (p0) REVERT: BS 69 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.8169 (t80) REVERT: BT 69 PHE cc_start: 0.8542 (OUTLIER) cc_final: 0.8334 (t80) REVERT: BU 69 PHE cc_start: 0.8573 (OUTLIER) cc_final: 0.8150 (t80) REVERT: BX 44 ASN cc_start: 0.8766 (p0) cc_final: 0.8443 (p0) REVERT: BX 69 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.8072 (t80) REVERT: BY 69 PHE cc_start: 0.8536 (OUTLIER) cc_final: 0.7903 (t80) REVERT: BZ 62 MET cc_start: 0.8156 (mmm) cc_final: 0.7879 (mmm) REVERT: B0 5 THR cc_start: 0.6269 (OUTLIER) cc_final: 0.6030 (t) REVERT: B0 69 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.8145 (t80) REVERT: B4 5 THR cc_start: 0.5914 (OUTLIER) cc_final: 0.5646 (t) REVERT: B4 44 ASN cc_start: 0.8911 (p0) cc_final: 0.8609 (p0) REVERT: B5 9 ASP cc_start: 0.8083 (t70) cc_final: 0.7827 (t70) REVERT: B5 69 PHE cc_start: 0.8242 (OUTLIER) cc_final: 0.7945 (m-80) REVERT: B7 44 ASN cc_start: 0.8959 (p0) cc_final: 0.8752 (p0) REVERT: B7 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7941 (t80) REVERT: B9 69 PHE cc_start: 0.8260 (OUTLIER) cc_final: 0.7768 (t80) REVERT: CB 69 PHE cc_start: 0.8371 (OUTLIER) cc_final: 0.7992 (t80) REVERT: CD 69 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.8061 (t80) REVERT: CE 69 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.8209 (t80) REVERT: CG 95 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8595 (mmtm) REVERT: CH 9 ASP cc_start: 0.8187 (t70) cc_final: 0.7974 (t70) REVERT: CJ 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.8138 (t80) REVERT: CL 44 ASN cc_start: 0.8866 (p0) cc_final: 0.8603 (p0) REVERT: CL 69 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.8016 (t80) REVERT: CM 44 ASN cc_start: 0.8776 (p0) cc_final: 0.8523 (p0) REVERT: CM 69 PHE cc_start: 0.8395 (OUTLIER) cc_final: 0.8190 (t80) REVERT: CN 69 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8222 (t80) REVERT: CO 69 PHE cc_start: 0.8440 (OUTLIER) cc_final: 0.8107 (t80) REVERT: CP 44 ASN cc_start: 0.8743 (p0) cc_final: 0.8477 (p0) REVERT: CP 69 PHE cc_start: 0.8485 (OUTLIER) cc_final: 0.8263 (t80) REVERT: CQ 44 ASN cc_start: 0.8762 (p0) cc_final: 0.8496 (p0) REVERT: CQ 69 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.8096 (t80) REVERT: CR 69 PHE cc_start: 0.8345 (OUTLIER) cc_final: 0.7978 (t80) REVERT: CT 44 ASN cc_start: 0.8743 (p0) cc_final: 0.8475 (p0) REVERT: CW 69 PHE cc_start: 0.8447 (OUTLIER) cc_final: 0.8201 (t80) REVERT: CY 69 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.8102 (t80) REVERT: CY 93 MET cc_start: 0.8759 (tpp) cc_final: 0.8495 (tpp) REVERT: CZ 69 PHE cc_start: 0.8454 (OUTLIER) cc_final: 0.8227 (t80) REVERT: C0 69 PHE cc_start: 0.8395 (OUTLIER) cc_final: 0.8160 (t80) REVERT: C1 44 ASN cc_start: 0.8816 (p0) cc_final: 0.8562 (p0) REVERT: C2 44 ASN cc_start: 0.8655 (p0) cc_final: 0.8405 (p0) REVERT: C2 62 MET cc_start: 0.8486 (mmp) cc_final: 0.8279 (mmt) REVERT: C3 44 ASN cc_start: 0.8864 (p0) cc_final: 0.8608 (p0) REVERT: C4 44 ASN cc_start: 0.8923 (p0) cc_final: 0.8567 (p0) REVERT: C4 69 PHE cc_start: 0.8393 (OUTLIER) cc_final: 0.7308 (t80) REVERT: C4 93 MET cc_start: 0.8831 (tpp) cc_final: 0.8608 (tpp) REVERT: C5 69 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.8065 (t80) REVERT: C6 44 ASN cc_start: 0.8733 (p0) cc_final: 0.8406 (p0) REVERT: C6 69 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.8062 (t80) REVERT: C7 44 ASN cc_start: 0.8833 (p0) cc_final: 0.8559 (p0) REVERT: C8 69 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7799 (t80) REVERT: DC 69 PHE cc_start: 0.8020 (OUTLIER) cc_final: 0.6908 (t80) REVERT: DD 69 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7822 (t80) REVERT: DE 69 PHE cc_start: 0.8250 (OUTLIER) cc_final: 0.8013 (t80) REVERT: DF 62 MET cc_start: 0.8573 (mmp) cc_final: 0.8343 (mmm) REVERT: DK 44 ASN cc_start: 0.8170 (t0) cc_final: 0.7733 (p0) REVERT: DL 69 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.8170 (t80) REVERT: DM 69 PHE cc_start: 0.8358 (OUTLIER) cc_final: 0.8063 (t80) REVERT: DN 69 PHE cc_start: 0.8456 (OUTLIER) cc_final: 0.8191 (t80) REVERT: DP 62 MET cc_start: 0.8175 (mmm) cc_final: 0.7885 (mmt) REVERT: DQ 69 PHE cc_start: 0.8575 (OUTLIER) cc_final: 0.8262 (t80) REVERT: DR 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.8220 (t80) REVERT: DS 69 PHE cc_start: 0.8646 (OUTLIER) cc_final: 0.8398 (t80) REVERT: DT 44 ASN cc_start: 0.7939 (t0) cc_final: 0.7718 (p0) REVERT: DV 44 ASN cc_start: 0.8791 (p0) cc_final: 0.8559 (p0) REVERT: DV 62 MET cc_start: 0.8782 (mmm) cc_final: 0.8524 (mmm) REVERT: DV 69 PHE cc_start: 0.8575 (OUTLIER) cc_final: 0.8290 (t80) REVERT: DW 44 ASN cc_start: 0.7958 (t0) cc_final: 0.7359 (p0) REVERT: DX 69 PHE cc_start: 0.8447 (OUTLIER) cc_final: 0.8007 (t80) REVERT: DY 69 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7938 (t80) REVERT: D0 13 ILE cc_start: 0.9428 (mm) cc_final: 0.9218 (mm) REVERT: D0 69 PHE cc_start: 0.8435 (OUTLIER) cc_final: 0.8220 (t80) REVERT: D2 69 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8218 (t80) REVERT: D2 95 LYS cc_start: 0.9025 (tptt) cc_final: 0.8817 (tppt) REVERT: D3 62 MET cc_start: 0.7972 (mmm) cc_final: 0.7690 (mtp) outliers start: 648 outliers final: 264 residues processed: 3131 average time/residue: 1.0689 time to fit residues: 6047.3298 Evaluate side-chains 2936 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 2562 time to evaluate : 11.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain C residue 78 VAL Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain F residue 78 VAL Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 68 PHE Chi-restraints excluded: chain I residue 69 PHE Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain K residue 94 GLU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 68 PHE Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 44 ASN Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 73 TYR Chi-restraints excluded: chain Y residue 5 THR Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 73 TYR Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 68 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 5 THR Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 38 THR Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 38 THR Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 3 residue 73 TYR Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 38 THR Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 38 THR Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 38 THR Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain f residue 95 LYS Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain g residue 95 LYS Chi-restraints excluded: chain h residue 44 ASN Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain j residue 40 SER Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain l residue 91 ILE Chi-restraints excluded: chain m residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 44 ASN Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 95 LYS Chi-restraints excluded: chain r residue 95 LYS Chi-restraints excluded: chain s residue 5 THR Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 73 TYR Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain y residue 90 SER Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 38 THR Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 27 SER Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 27 SER Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 69 PHE Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 38 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 38 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 5 THR Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AT residue 90 SER Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 69 PHE Chi-restraints excluded: chain AW residue 83 LEU Chi-restraints excluded: chain AW residue 90 SER Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AZ residue 38 THR Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain AZ residue 90 SER Chi-restraints excluded: chain A1 residue 38 THR Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 94 GLU Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 40 SER Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BE residue 69 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 24 ILE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 5 THR Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 5 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B0 residue 93 MET Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B3 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B8 residue 95 LYS Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CB residue 94 GLU Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CH residue 73 TYR Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 40 SER Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 68 PHE Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 27 SER Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 40 SER Chi-restraints excluded: chain C2 residue 68 PHE Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 40 SER Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 38 THR Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 27 SER Chi-restraints excluded: chain C9 residue 38 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 40 SER Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 27 SER Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 40 SER Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DH residue 95 LYS Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DL residue 69 PHE Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 38 THR Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 27 SER Chi-restraints excluded: chain DY residue 68 PHE Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 69 PHE Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 2.9990 chunk 1566 optimal weight: 0.0010 chunk 343 optimal weight: 3.9990 chunk 1021 optimal weight: 10.0000 chunk 429 optimal weight: 0.4980 chunk 1741 optimal weight: 0.1980 chunk 1445 optimal weight: 6.9990 chunk 806 optimal weight: 5.9990 chunk 144 optimal weight: 6.9990 chunk 576 optimal weight: 1.9990 chunk 914 optimal weight: 4.9990 overall best weight: 1.1390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5 56 HIS DZ 60 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8586 moved from start: 0.2846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 140200 Z= 0.215 Angle : 0.640 9.918 191800 Z= 0.321 Chirality : 0.041 0.170 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.835 17.914 19000 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer: Outliers : 4.12 % Allowed : 20.97 % Favored : 74.91 % 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: 3.57 (0.06), residues: 18400 helix: 3.41 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.26 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISB5 56 PHE 0.033 0.001 PHECD 34 TYR 0.012 0.001 TYR A 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 3269 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 618 poor density : 2651 time to evaluate : 11.627 Fit side-chains revert: symmetry clash REVERT: B 69 PHE cc_start: 0.8431 (OUTLIER) cc_final: 0.7879 (t80) REVERT: D 69 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7644 (t80) REVERT: E 95 LYS cc_start: 0.9104 (mmtt) cc_final: 0.8105 (tmtt) REVERT: F 69 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.8139 (t80) REVERT: F 95 LYS cc_start: 0.9149 (mmtt) cc_final: 0.8188 (tmtt) REVERT: I 60 ASN cc_start: 0.8908 (m-40) cc_final: 0.8606 (m110) REVERT: J 69 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.7515 (t80) REVERT: K 69 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.7746 (t80) REVERT: L 69 PHE cc_start: 0.8544 (OUTLIER) cc_final: 0.8028 (t80) REVERT: M 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8175 (t80) REVERT: O 69 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.7561 (t80) REVERT: P 69 PHE cc_start: 0.8556 (OUTLIER) cc_final: 0.8071 (t80) REVERT: R 31 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.9109 (mm) REVERT: R 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.7313 (t80) REVERT: U 69 PHE cc_start: 0.8463 (OUTLIER) cc_final: 0.8056 (t80) REVERT: V 69 PHE cc_start: 0.8315 (OUTLIER) cc_final: 0.7778 (t80) REVERT: W 31 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9014 (mm) REVERT: Y 73 TYR cc_start: 0.8523 (m-10) cc_final: 0.8227 (m-10) REVERT: 5 69 PHE cc_start: 0.8399 (OUTLIER) cc_final: 0.8144 (t80) REVERT: 6 69 PHE cc_start: 0.8420 (OUTLIER) cc_final: 0.7634 (t80) REVERT: 9 69 PHE cc_start: 0.8136 (OUTLIER) cc_final: 0.7773 (t80) REVERT: d 91 ILE cc_start: 0.9372 (tp) cc_final: 0.9142 (tp) REVERT: d 95 LYS cc_start: 0.8556 (mmtt) cc_final: 0.7907 (mmtt) REVERT: e 95 LYS cc_start: 0.9070 (mmtt) cc_final: 0.8841 (mmtt) REVERT: f 91 ILE cc_start: 0.9317 (tp) cc_final: 0.8863 (tp) REVERT: f 95 LYS cc_start: 0.8853 (OUTLIER) cc_final: 0.8169 (mmtt) REVERT: h 69 PHE cc_start: 0.8320 (OUTLIER) cc_final: 0.6869 (t80) REVERT: h 73 TYR cc_start: 0.8420 (m-10) cc_final: 0.7066 (m-10) REVERT: l 69 PHE cc_start: 0.8211 (OUTLIER) cc_final: 0.7778 (t80) REVERT: n 69 PHE cc_start: 0.8373 (OUTLIER) cc_final: 0.8087 (t80) REVERT: o 69 PHE cc_start: 0.8273 (OUTLIER) cc_final: 0.7955 (t80) REVERT: p 69 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7244 (t80) REVERT: t 69 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.8058 (t80) REVERT: u 9 ASP cc_start: 0.7435 (t70) cc_final: 0.7234 (t70) REVERT: u 44 ASN cc_start: 0.8593 (p0) cc_final: 0.8302 (p0) REVERT: u 69 PHE cc_start: 0.8281 (OUTLIER) cc_final: 0.8027 (t80) REVERT: u 95 LYS cc_start: 0.8837 (mmtt) cc_final: 0.8402 (mmtt) REVERT: v 44 ASN cc_start: 0.8848 (m-40) cc_final: 0.8589 (p0) REVERT: v 69 PHE cc_start: 0.8188 (OUTLIER) cc_final: 0.7915 (t80) REVERT: w 44 ASN cc_start: 0.8744 (m-40) cc_final: 0.8510 (p0) REVERT: w 69 PHE cc_start: 0.8251 (OUTLIER) cc_final: 0.7969 (t80) REVERT: y 69 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.8166 (t80) REVERT: z 13 ILE cc_start: 0.9491 (mm) cc_final: 0.9287 (mm) REVERT: AA 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.8118 (t80) REVERT: AA 93 MET cc_start: 0.8785 (tpp) cc_final: 0.8557 (mmm) REVERT: AB 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.8160 (t80) REVERT: AG 69 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.8108 (t80) REVERT: AH 13 ILE cc_start: 0.9458 (mm) cc_final: 0.9255 (mm) REVERT: AH 69 PHE cc_start: 0.8015 (OUTLIER) cc_final: 0.7801 (t80) REVERT: AI 69 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7915 (t80) REVERT: AI 95 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.7737 (mmmt) REVERT: AJ 69 PHE cc_start: 0.8148 (OUTLIER) cc_final: 0.7664 (t80) REVERT: AK 95 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8513 (mmtt) REVERT: AL 69 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.8056 (t80) REVERT: AL 95 LYS cc_start: 0.8618 (mmtt) cc_final: 0.8335 (mmtt) REVERT: AP 69 PHE cc_start: 0.8332 (OUTLIER) cc_final: 0.7911 (t80) REVERT: AP 83 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8762 (mp) REVERT: AQ 69 PHE cc_start: 0.8310 (OUTLIER) cc_final: 0.7722 (t80) REVERT: AR 69 PHE cc_start: 0.8278 (OUTLIER) cc_final: 0.8016 (t80) REVERT: AR 93 MET cc_start: 0.8813 (tpp) cc_final: 0.8600 (tpp) REVERT: AU 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.8029 (t80) REVERT: AV 69 PHE cc_start: 0.8128 (OUTLIER) cc_final: 0.7781 (t80) REVERT: AY 26 LEU cc_start: 0.9130 (mp) cc_final: 0.8928 (mp) REVERT: AZ 44 ASN cc_start: 0.8538 (m-40) cc_final: 0.8296 (p0) REVERT: AZ 69 PHE cc_start: 0.8156 (OUTLIER) cc_final: 0.7915 (t80) REVERT: A0 93 MET cc_start: 0.8845 (tpp) cc_final: 0.8560 (tpp) REVERT: A1 62 MET cc_start: 0.8462 (mmm) cc_final: 0.8138 (mmm) REVERT: A1 93 MET cc_start: 0.8861 (tpp) cc_final: 0.8394 (tpp) REVERT: A3 44 ASN cc_start: 0.8637 (m-40) cc_final: 0.8379 (p0) REVERT: A3 69 PHE cc_start: 0.8265 (OUTLIER) cc_final: 0.8000 (t80) REVERT: A3 93 MET cc_start: 0.8856 (tpp) cc_final: 0.8372 (tpp) REVERT: A4 69 PHE cc_start: 0.8215 (OUTLIER) cc_final: 0.7984 (t80) REVERT: A5 69 PHE cc_start: 0.8261 (OUTLIER) cc_final: 0.7828 (m-80) REVERT: A7 44 ASN cc_start: 0.8813 (m-40) cc_final: 0.8537 (p0) REVERT: A7 69 PHE cc_start: 0.8225 (OUTLIER) cc_final: 0.7883 (t80) REVERT: A8 44 ASN cc_start: 0.8736 (m-40) cc_final: 0.8378 (p0) REVERT: A8 69 PHE cc_start: 0.8275 (OUTLIER) cc_final: 0.7778 (t80) REVERT: A9 69 PHE cc_start: 0.8174 (OUTLIER) cc_final: 0.7883 (t80) REVERT: BA 69 PHE cc_start: 0.8244 (OUTLIER) cc_final: 0.7929 (t80) REVERT: BD 62 MET cc_start: 0.8487 (mmp) cc_final: 0.8256 (mmm) REVERT: BF 68 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.8138 (t80) REVERT: BF 69 PHE cc_start: 0.8283 (OUTLIER) cc_final: 0.7918 (t80) REVERT: BG 69 PHE cc_start: 0.8439 (OUTLIER) cc_final: 0.8069 (t80) REVERT: BI 44 ASN cc_start: 0.8872 (p0) cc_final: 0.8549 (p0) REVERT: BI 69 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.7985 (t80) REVERT: BJ 5 THR cc_start: 0.6400 (OUTLIER) cc_final: 0.5837 (t) REVERT: BK 69 PHE cc_start: 0.8389 (OUTLIER) cc_final: 0.8134 (t80) REVERT: BL 69 PHE cc_start: 0.8441 (OUTLIER) cc_final: 0.7877 (t80) REVERT: BM 69 PHE cc_start: 0.8352 (OUTLIER) cc_final: 0.8126 (t80) REVERT: BN 44 ASN cc_start: 0.8999 (p0) cc_final: 0.8534 (p0) REVERT: BN 69 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.8051 (t80) REVERT: BN 93 MET cc_start: 0.9041 (mmm) cc_final: 0.8630 (tpp) REVERT: BO 69 PHE cc_start: 0.8636 (OUTLIER) cc_final: 0.8257 (t80) REVERT: BP 44 ASN cc_start: 0.8920 (p0) cc_final: 0.8428 (p0) REVERT: BQ 44 ASN cc_start: 0.8821 (p0) cc_final: 0.8387 (p0) REVERT: BR 44 ASN cc_start: 0.8915 (p0) cc_final: 0.8586 (p0) REVERT: BS 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8440 (p0) REVERT: BS 69 PHE cc_start: 0.8387 (OUTLIER) cc_final: 0.8137 (t80) REVERT: BU 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8142 (t80) REVERT: BX 44 ASN cc_start: 0.8769 (p0) cc_final: 0.8441 (p0) REVERT: BX 69 PHE cc_start: 0.8393 (OUTLIER) cc_final: 0.8067 (t80) REVERT: BY 5 THR cc_start: 0.6442 (OUTLIER) cc_final: 0.6199 (t) REVERT: BY 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.7943 (t80) REVERT: B0 62 MET cc_start: 0.8261 (mtp) cc_final: 0.7770 (mtm) REVERT: B0 69 PHE cc_start: 0.8397 (OUTLIER) cc_final: 0.8128 (t80) REVERT: B4 5 THR cc_start: 0.6073 (OUTLIER) cc_final: 0.5843 (t) REVERT: B4 44 ASN cc_start: 0.8926 (p0) cc_final: 0.8622 (p0) REVERT: B5 69 PHE cc_start: 0.8193 (OUTLIER) cc_final: 0.7912 (m-80) REVERT: B7 44 ASN cc_start: 0.8969 (p0) cc_final: 0.8753 (p0) REVERT: B7 69 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.7954 (t80) REVERT: B9 69 PHE cc_start: 0.8184 (OUTLIER) cc_final: 0.7735 (t80) REVERT: CB 69 PHE cc_start: 0.8320 (OUTLIER) cc_final: 0.7989 (t80) REVERT: CD 69 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.8101 (t80) REVERT: CE 69 PHE cc_start: 0.8352 (OUTLIER) cc_final: 0.8146 (t80) REVERT: CE 93 MET cc_start: 0.8451 (tpp) cc_final: 0.8250 (tpp) REVERT: CG 95 LYS cc_start: 0.8762 (mmtt) cc_final: 0.8520 (mmtm) REVERT: CJ 69 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.8105 (t80) REVERT: CL 44 ASN cc_start: 0.8914 (p0) cc_final: 0.8659 (p0) REVERT: CL 69 PHE cc_start: 0.8411 (OUTLIER) cc_final: 0.8005 (t80) REVERT: CM 44 ASN cc_start: 0.8764 (p0) cc_final: 0.8503 (p0) REVERT: CN 69 PHE cc_start: 0.8502 (OUTLIER) cc_final: 0.8259 (t80) REVERT: CO 69 PHE cc_start: 0.8375 (OUTLIER) cc_final: 0.8085 (t80) REVERT: CP 44 ASN cc_start: 0.8736 (p0) cc_final: 0.8476 (p0) REVERT: CQ 44 ASN cc_start: 0.8805 (p0) cc_final: 0.8528 (p0) REVERT: CQ 69 PHE cc_start: 0.8354 (OUTLIER) cc_final: 0.8093 (t80) REVERT: CQ 93 MET cc_start: 0.8422 (tpp) cc_final: 0.8151 (mpp) REVERT: CR 69 PHE cc_start: 0.8309 (OUTLIER) cc_final: 0.7981 (t80) REVERT: CT 44 ASN cc_start: 0.8839 (p0) cc_final: 0.8569 (p0) REVERT: CU 69 PHE cc_start: 0.8312 (OUTLIER) cc_final: 0.7166 (t80) REVERT: CW 69 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.8189 (t80) REVERT: CX 62 MET cc_start: 0.8496 (mmm) cc_final: 0.8103 (mmt) REVERT: CY 69 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.8105 (t80) REVERT: CY 93 MET cc_start: 0.8736 (tpp) cc_final: 0.8478 (tpp) REVERT: C0 69 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.8153 (t80) REVERT: C1 44 ASN cc_start: 0.8823 (p0) cc_final: 0.8595 (p0) REVERT: C2 44 ASN cc_start: 0.8663 (p0) cc_final: 0.8417 (p0) REVERT: C3 44 ASN cc_start: 0.8878 (p0) cc_final: 0.8610 (p0) REVERT: C4 44 ASN cc_start: 0.8925 (p0) cc_final: 0.8577 (p0) REVERT: C4 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.7417 (t80) REVERT: C5 69 PHE cc_start: 0.8316 (OUTLIER) cc_final: 0.8061 (t80) REVERT: C6 44 ASN cc_start: 0.8752 (p0) cc_final: 0.8439 (p0) REVERT: C7 44 ASN cc_start: 0.8831 (p0) cc_final: 0.8596 (p0) REVERT: C8 69 PHE cc_start: 0.8341 (OUTLIER) cc_final: 0.7726 (t80) REVERT: DC 69 PHE cc_start: 0.8005 (OUTLIER) cc_final: 0.6844 (t80) REVERT: DD 69 PHE cc_start: 0.8203 (OUTLIER) cc_final: 0.7870 (t80) REVERT: DI 93 MET cc_start: 0.8943 (tpp) cc_final: 0.8672 (tpp) REVERT: DK 44 ASN cc_start: 0.7982 (t0) cc_final: 0.7503 (p0) REVERT: DM 69 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.8069 (t80) REVERT: DN 44 ASN cc_start: 0.8098 (t0) cc_final: 0.7455 (p0) REVERT: DN 69 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8221 (t80) REVERT: DR 62 MET cc_start: 0.8827 (mmm) cc_final: 0.8597 (mmm) REVERT: DV 44 ASN cc_start: 0.8812 (p0) cc_final: 0.8600 (p0) REVERT: DV 62 MET cc_start: 0.8777 (mmm) cc_final: 0.8542 (mmm) REVERT: DV 69 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8286 (t80) REVERT: DW 44 ASN cc_start: 0.8014 (t0) cc_final: 0.7425 (p0) REVERT: DX 69 PHE cc_start: 0.8478 (OUTLIER) cc_final: 0.8058 (t80) REVERT: DY 69 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.7877 (t80) REVERT: D0 13 ILE cc_start: 0.9430 (mm) cc_final: 0.9229 (mm) REVERT: D1 62 MET cc_start: 0.8321 (mmm) cc_final: 0.7950 (mtp) REVERT: D1 69 PHE cc_start: 0.8543 (OUTLIER) cc_final: 0.8290 (t80) REVERT: D2 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.8206 (t80) REVERT: D2 95 LYS cc_start: 0.8990 (tptt) cc_final: 0.8750 (tppt) outliers start: 618 outliers final: 260 residues processed: 3098 average time/residue: 1.0921 time to fit residues: 6125.8685 Evaluate side-chains 2936 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 2580 time to evaluate : 11.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain F residue 78 VAL Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 94 GLU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain P residue 83 LEU Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 44 ASN Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 73 TYR Chi-restraints excluded: chain X residue 73 TYR Chi-restraints excluded: chain Y residue 5 THR Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 68 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 5 THR Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 2 residue 38 THR Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 3 residue 73 TYR Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 38 THR Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 38 THR Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain 9 residue 69 PHE Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 44 ASN Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain f residue 95 LYS Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain h residue 44 ASN Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain l residue 91 ILE Chi-restraints excluded: chain m residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 44 ASN Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 95 LYS Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 68 PHE Chi-restraints excluded: chain s residue 73 TYR Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain y residue 95 LYS Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 26 LEU Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 38 THR Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AJ residue 69 PHE Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 18 LEU Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 38 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 38 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AP residue 83 LEU Chi-restraints excluded: chain AP residue 94 GLU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AR residue 94 GLU Chi-restraints excluded: chain AT residue 90 SER Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AX residue 69 PHE Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain AZ residue 90 SER Chi-restraints excluded: chain A0 residue 90 SER Chi-restraints excluded: chain A1 residue 38 THR Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 94 GLU Chi-restraints excluded: chain A1 residue 95 LYS Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A5 residue 90 SER Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 94 GLU Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 40 SER Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BA residue 93 MET Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 38 THR Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BD residue 69 PHE Chi-restraints excluded: chain BE residue 27 SER Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BE residue 69 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 68 PHE Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 18 LEU Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 5 THR Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BW residue 94 GLU Chi-restraints excluded: chain BX residue 38 THR Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B0 residue 93 MET Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B4 residue 5 THR Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CA residue 69 PHE Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CG residue 73 TYR Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CH residue 73 TYR Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CO residue 40 SER Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 40 SER Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 69 PHE Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C0 residue 93 MET Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 69 PHE Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 5 THR Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 38 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 95 LYS Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 36 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DH residue 95 LYS Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DO residue 95 LYS Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 38 THR Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 36 THR Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Chi-restraints excluded: chain D3 residue 93 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 5.9990 chunk 196 optimal weight: 6.9990 chunk 992 optimal weight: 4.9990 chunk 1271 optimal weight: 0.9980 chunk 985 optimal weight: 10.0000 chunk 1466 optimal weight: 2.9990 chunk 972 optimal weight: 0.9980 chunk 1734 optimal weight: 4.9990 chunk 1085 optimal weight: 5.9990 chunk 1057 optimal weight: 6.9990 chunk 800 optimal weight: 6.9990 overall best weight: 2.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 56 HIS 0 56 HIS 1 56 HIS 5 56 HIS f 56 HIS o 60 ASN A6 44 ASN A 44 ASN BO 44 ASN DY 44 ASN DZ 56 HIS D3 56 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.3039 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 140200 Z= 0.298 Angle : 0.688 10.652 191800 Z= 0.348 Chirality : 0.043 0.171 25200 Planarity : 0.006 0.050 23000 Dihedral : 3.905 20.322 19000 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.29 % Favored : 94.71 % Rotamer: Outliers : 3.23 % Allowed : 21.99 % Favored : 74.79 % 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: 3.60 (0.07), residues: 18400 helix: 3.43 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.19 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISA3 56 PHE 0.023 0.002 PHEB7 34 TYR 0.017 0.001 TYR A 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 3024 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 2540 time to evaluate : 11.787 Fit side-chains REVERT: B 69 PHE cc_start: 0.8710 (OUTLIER) cc_final: 0.8213 (t80) REVERT: D 44 ASN cc_start: 0.8784 (m-40) cc_final: 0.8361 (p0) REVERT: D 62 MET cc_start: 0.8663 (mmp) cc_final: 0.8463 (mmt) REVERT: D 69 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.7957 (t80) REVERT: E 95 LYS cc_start: 0.9121 (mmtt) cc_final: 0.8123 (tmtt) REVERT: F 44 ASN cc_start: 0.8511 (m-40) cc_final: 0.8163 (p0) REVERT: F 95 LYS cc_start: 0.9209 (mmtt) cc_final: 0.8228 (tmtt) REVERT: G 31 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9147 (mm) REVERT: G 95 LYS cc_start: 0.9134 (mmtt) cc_final: 0.7960 (tmtt) REVERT: I 31 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.8977 (mm) REVERT: I 60 ASN cc_start: 0.8929 (m-40) cc_final: 0.8678 (m-40) REVERT: K 69 PHE cc_start: 0.8561 (OUTLIER) cc_final: 0.7886 (t80) REVERT: L 69 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.8483 (t80) REVERT: M 69 PHE cc_start: 0.8791 (OUTLIER) cc_final: 0.8270 (t80) REVERT: N 69 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.7798 (t80) REVERT: O 69 PHE cc_start: 0.8757 (OUTLIER) cc_final: 0.7975 (t80) REVERT: P 69 PHE cc_start: 0.8816 (OUTLIER) cc_final: 0.7858 (t80) REVERT: R 31 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.9141 (mm) REVERT: R 69 PHE cc_start: 0.8941 (OUTLIER) cc_final: 0.7729 (t80) REVERT: U 69 PHE cc_start: 0.8753 (OUTLIER) cc_final: 0.8218 (t80) REVERT: V 69 PHE cc_start: 0.8650 (OUTLIER) cc_final: 0.8366 (t80) REVERT: W 69 PHE cc_start: 0.8759 (OUTLIER) cc_final: 0.7597 (t80) REVERT: Y 69 PHE cc_start: 0.8531 (OUTLIER) cc_final: 0.7717 (t80) REVERT: 0 31 LEU cc_start: 0.9181 (OUTLIER) cc_final: 0.8948 (mm) REVERT: 5 69 PHE cc_start: 0.8781 (OUTLIER) cc_final: 0.8306 (t80) REVERT: 6 69 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.7820 (t80) REVERT: 7 69 PHE cc_start: 0.8758 (OUTLIER) cc_final: 0.8519 (t80) REVERT: b 5 THR cc_start: 0.7643 (p) cc_final: 0.7217 (t) REVERT: b 31 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8955 (mm) REVERT: c 69 PHE cc_start: 0.8543 (OUTLIER) cc_final: 0.8026 (t80) REVERT: d 31 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8996 (mm) REVERT: d 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8188 (t80) REVERT: d 91 ILE cc_start: 0.9386 (tp) cc_final: 0.9141 (tp) REVERT: d 95 LYS cc_start: 0.8566 (mmtt) cc_final: 0.7947 (mmtt) REVERT: e 95 LYS cc_start: 0.9048 (mmtt) cc_final: 0.8803 (mmtt) REVERT: h 68 PHE cc_start: 0.8331 (m-80) cc_final: 0.8064 (m-80) REVERT: h 69 PHE cc_start: 0.8556 (OUTLIER) cc_final: 0.7090 (t80) REVERT: j 69 PHE cc_start: 0.8552 (OUTLIER) cc_final: 0.7837 (t80) REVERT: k 69 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8018 (t80) REVERT: n 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8232 (t80) REVERT: o 69 PHE cc_start: 0.8703 (OUTLIER) cc_final: 0.7938 (t80) REVERT: p 69 PHE cc_start: 0.8631 (OUTLIER) cc_final: 0.7496 (t80) REVERT: p 95 LYS cc_start: 0.8950 (mmtt) cc_final: 0.8664 (mmtm) REVERT: r 69 PHE cc_start: 0.8478 (OUTLIER) cc_final: 0.7162 (t80) REVERT: t 44 ASN cc_start: 0.8777 (OUTLIER) cc_final: 0.8485 (p0) REVERT: u 9 ASP cc_start: 0.7525 (t70) cc_final: 0.7217 (t70) REVERT: u 44 ASN cc_start: 0.8811 (p0) cc_final: 0.8531 (p0) REVERT: u 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8290 (t80) REVERT: u 95 LYS cc_start: 0.8876 (mmtt) cc_final: 0.8526 (mmtt) REVERT: v 44 ASN cc_start: 0.8856 (m-40) cc_final: 0.8655 (p0) REVERT: y 69 PHE cc_start: 0.8742 (OUTLIER) cc_final: 0.8235 (t80) REVERT: z 69 PHE cc_start: 0.8417 (OUTLIER) cc_final: 0.7862 (t80) REVERT: AA 44 ASN cc_start: 0.8780 (m-40) cc_final: 0.8540 (p0) REVERT: AA 69 PHE cc_start: 0.8754 (OUTLIER) cc_final: 0.8513 (m-80) REVERT: AA 93 MET cc_start: 0.8825 (tpp) cc_final: 0.8586 (mmm) REVERT: AA 95 LYS cc_start: 0.8755 (mmtt) cc_final: 0.8528 (mmtt) REVERT: AC 69 PHE cc_start: 0.8438 (OUTLIER) cc_final: 0.7379 (t80) REVERT: AC 95 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8762 (mmtm) REVERT: AD 95 LYS cc_start: 0.9004 (mmtt) cc_final: 0.8760 (mmtt) REVERT: AG 69 PHE cc_start: 0.8634 (OUTLIER) cc_final: 0.8101 (t80) REVERT: AH 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.7932 (t80) REVERT: AI 95 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8421 (mmtt) REVERT: AL 69 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8026 (t80) REVERT: AL 94 GLU cc_start: 0.8948 (pm20) cc_final: 0.8619 (pm20) REVERT: AL 95 LYS cc_start: 0.8779 (mmtt) cc_final: 0.8504 (mmtt) REVERT: AM 83 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8980 (mp) REVERT: AN 5 THR cc_start: 0.7438 (p) cc_final: 0.7124 (t) REVERT: AP 83 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8822 (mp) REVERT: AQ 69 PHE cc_start: 0.8587 (OUTLIER) cc_final: 0.7972 (t80) REVERT: AU 69 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8069 (t80) REVERT: AY 26 LEU cc_start: 0.9217 (mp) cc_final: 0.9008 (mp) REVERT: AZ 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.7983 (t80) REVERT: A0 93 MET cc_start: 0.8854 (tpp) cc_final: 0.8547 (tpp) REVERT: A1 62 MET cc_start: 0.8486 (mmm) cc_final: 0.8280 (mmm) REVERT: A1 69 PHE cc_start: 0.8294 (OUTLIER) cc_final: 0.7036 (t80) REVERT: A1 93 MET cc_start: 0.8871 (tpp) cc_final: 0.8533 (tpp) REVERT: A2 69 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.7447 (t80) REVERT: A3 44 ASN cc_start: 0.8726 (m-40) cc_final: 0.8504 (p0) REVERT: A3 69 PHE cc_start: 0.8609 (OUTLIER) cc_final: 0.7997 (t80) REVERT: A5 69 PHE cc_start: 0.8581 (OUTLIER) cc_final: 0.8165 (m-80) REVERT: A7 44 ASN cc_start: 0.8814 (m-40) cc_final: 0.8608 (p0) REVERT: A8 44 ASN cc_start: 0.8775 (m-40) cc_final: 0.8503 (p0) REVERT: A8 69 PHE cc_start: 0.8619 (OUTLIER) cc_final: 0.7972 (t80) REVERT: A9 44 ASN cc_start: 0.8711 (m-40) cc_final: 0.8501 (p0) REVERT: BA 44 ASN cc_start: 0.8682 (m-40) cc_final: 0.8276 (p0) REVERT: BA 69 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.8049 (t80) REVERT: BD 44 ASN cc_start: 0.8678 (m-40) cc_final: 0.8393 (p0) REVERT: BF 69 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8031 (t80) REVERT: BG 69 PHE cc_start: 0.8647 (OUTLIER) cc_final: 0.8076 (t80) REVERT: BI 44 ASN cc_start: 0.8943 (p0) cc_final: 0.8579 (p0) REVERT: BI 69 PHE cc_start: 0.8713 (OUTLIER) cc_final: 0.8048 (t80) REVERT: BJ 95 LYS cc_start: 0.9072 (mmtt) cc_final: 0.8792 (mmtt) REVERT: BK 69 PHE cc_start: 0.8808 (OUTLIER) cc_final: 0.8299 (t80) REVERT: BL 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.7895 (t80) REVERT: BN 44 ASN cc_start: 0.9065 (p0) cc_final: 0.8616 (p0) REVERT: BN 93 MET cc_start: 0.9061 (mmm) cc_final: 0.8667 (tpp) REVERT: BP 44 ASN cc_start: 0.9047 (p0) cc_final: 0.8568 (p0) REVERT: BQ 44 ASN cc_start: 0.8930 (p0) cc_final: 0.8485 (p0) REVERT: BR 44 ASN cc_start: 0.8951 (p0) cc_final: 0.8635 (p0) REVERT: BR 69 PHE cc_start: 0.8759 (OUTLIER) cc_final: 0.8341 (t80) REVERT: BS 44 ASN cc_start: 0.9034 (p0) cc_final: 0.8560 (p0) REVERT: BS 69 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.8367 (t80) REVERT: BT 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.7923 (t80) REVERT: BU 69 PHE cc_start: 0.8783 (OUTLIER) cc_final: 0.8144 (t80) REVERT: BX 44 ASN cc_start: 0.8865 (p0) cc_final: 0.8559 (p0) REVERT: BX 69 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8044 (t80) REVERT: BX 95 LYS cc_start: 0.9178 (tptt) cc_final: 0.8833 (mmtm) REVERT: BY 5 THR cc_start: 0.6772 (OUTLIER) cc_final: 0.6549 (t) REVERT: BY 69 PHE cc_start: 0.8812 (OUTLIER) cc_final: 0.8030 (t80) REVERT: B0 62 MET cc_start: 0.8275 (mtp) cc_final: 0.7869 (mtm) REVERT: B0 69 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.8296 (t80) REVERT: B0 95 LYS cc_start: 0.9015 (mmtt) cc_final: 0.8813 (mmtt) REVERT: B4 44 ASN cc_start: 0.9018 (p0) cc_final: 0.8756 (p0) REVERT: B5 69 PHE cc_start: 0.8610 (OUTLIER) cc_final: 0.8174 (m-80) REVERT: B6 69 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.7975 (t80) REVERT: B7 69 PHE cc_start: 0.8828 (OUTLIER) cc_final: 0.8039 (t80) REVERT: B7 95 LYS cc_start: 0.9162 (tptt) cc_final: 0.8897 (tptt) REVERT: B9 69 PHE cc_start: 0.8629 (OUTLIER) cc_final: 0.8176 (m-80) REVERT: CE 69 PHE cc_start: 0.8727 (OUTLIER) cc_final: 0.8086 (t80) REVERT: CG 95 LYS cc_start: 0.8913 (mmtt) cc_final: 0.8663 (mmtm) REVERT: CI 69 PHE cc_start: 0.8582 (OUTLIER) cc_final: 0.7589 (t80) REVERT: CJ 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8097 (t80) REVERT: CL 44 ASN cc_start: 0.9038 (p0) cc_final: 0.8802 (p0) REVERT: CL 69 PHE cc_start: 0.8744 (OUTLIER) cc_final: 0.8195 (t80) REVERT: CM 44 ASN cc_start: 0.8947 (p0) cc_final: 0.8706 (p0) REVERT: CN 69 PHE cc_start: 0.8902 (OUTLIER) cc_final: 0.8347 (t80) REVERT: CP 44 ASN cc_start: 0.8816 (p0) cc_final: 0.8548 (p0) REVERT: CQ 44 ASN cc_start: 0.8897 (p0) cc_final: 0.8629 (p0) REVERT: CQ 69 PHE cc_start: 0.8701 (OUTLIER) cc_final: 0.8287 (t80) REVERT: CQ 93 MET cc_start: 0.8365 (tpp) cc_final: 0.8092 (mpp) REVERT: CR 69 PHE cc_start: 0.8647 (OUTLIER) cc_final: 0.8193 (t80) REVERT: CT 44 ASN cc_start: 0.8988 (p0) cc_final: 0.8712 (p0) REVERT: CT 69 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8318 (t80) REVERT: CU 69 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.7361 (t80) REVERT: CW 69 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.8325 (t80) REVERT: CW 93 MET cc_start: 0.8586 (tpp) cc_final: 0.8322 (mpp) REVERT: CX 44 ASN cc_start: 0.8946 (p0) cc_final: 0.8646 (p0) REVERT: CY 69 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8323 (t80) REVERT: CY 93 MET cc_start: 0.8786 (tpp) cc_final: 0.8515 (tpp) REVERT: C0 69 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.8163 (t80) REVERT: C1 44 ASN cc_start: 0.8912 (p0) cc_final: 0.8699 (p0) REVERT: C1 69 PHE cc_start: 0.8468 (OUTLIER) cc_final: 0.8222 (t80) REVERT: C2 44 ASN cc_start: 0.8720 (p0) cc_final: 0.8490 (p0) REVERT: C3 44 ASN cc_start: 0.8945 (p0) cc_final: 0.8684 (p0) REVERT: C4 44 ASN cc_start: 0.8992 (p0) cc_final: 0.8648 (p0) REVERT: C4 69 PHE cc_start: 0.8539 (OUTLIER) cc_final: 0.7464 (t80) REVERT: C5 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8137 (t80) REVERT: C6 44 ASN cc_start: 0.8853 (p0) cc_final: 0.8563 (p0) REVERT: C6 69 PHE cc_start: 0.8474 (OUTLIER) cc_final: 0.7225 (t80) REVERT: C8 69 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.7918 (t80) REVERT: DC 69 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.6939 (t80) REVERT: DK 44 ASN cc_start: 0.8046 (t0) cc_final: 0.7610 (p0) REVERT: DK 62 MET cc_start: 0.8623 (mmp) cc_final: 0.8405 (mmm) REVERT: DK 69 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7320 (t80) REVERT: DM 44 ASN cc_start: 0.8098 (t0) cc_final: 0.7888 (p0) REVERT: DN 44 ASN cc_start: 0.8172 (t0) cc_final: 0.7646 (p0) REVERT: DN 69 PHE cc_start: 0.8693 (OUTLIER) cc_final: 0.8309 (t80) REVERT: DR 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.8115 (t80) REVERT: DT 44 ASN cc_start: 0.7995 (t0) cc_final: 0.7784 (p0) REVERT: DV 69 PHE cc_start: 0.8720 (OUTLIER) cc_final: 0.8239 (t80) REVERT: DW 34 PHE cc_start: 0.8395 (t80) cc_final: 0.8132 (t80) REVERT: DW 44 ASN cc_start: 0.8032 (t0) cc_final: 0.7530 (p0) REVERT: DX 69 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8199 (t80) REVERT: DY 69 PHE cc_start: 0.8485 (OUTLIER) cc_final: 0.7934 (t80) REVERT: D0 13 ILE cc_start: 0.9475 (mm) cc_final: 0.9269 (mm) REVERT: D0 95 LYS cc_start: 0.8926 (OUTLIER) cc_final: 0.8677 (tppt) REVERT: D1 44 ASN cc_start: 0.8126 (t0) cc_final: 0.7767 (p0) REVERT: D1 62 MET cc_start: 0.8311 (mmm) cc_final: 0.7915 (mtp) REVERT: D1 69 PHE cc_start: 0.8688 (OUTLIER) cc_final: 0.8308 (t80) REVERT: D2 69 PHE cc_start: 0.8765 (OUTLIER) cc_final: 0.8328 (t80) REVERT: D2 95 LYS cc_start: 0.9042 (tptt) cc_final: 0.8819 (tppt) outliers start: 484 outliers final: 267 residues processed: 2873 average time/residue: 1.0642 time to fit residues: 5499.8429 Evaluate side-chains 2856 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 2493 time to evaluate : 11.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain C residue 78 VAL Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 36 THR Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 94 GLU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 31 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain Y residue 5 THR Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 1 residue 27 SER Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 7 residue 69 PHE Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain c residue 91 ILE Chi-restraints excluded: chain d residue 5 THR Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 31 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain d residue 69 PHE Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 44 ASN Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain x residue 27 SER Chi-restraints excluded: chain y residue 27 SER Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 27 SER Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 27 SER Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 27 SER Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 27 SER Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AM residue 38 THR Chi-restraints excluded: chain AM residue 83 LEU Chi-restraints excluded: chain AN residue 38 THR Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AP residue 83 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AQ residue 94 GLU Chi-restraints excluded: chain AR residue 27 SER Chi-restraints excluded: chain AR residue 38 THR Chi-restraints excluded: chain AR residue 89 ILE Chi-restraints excluded: chain AR residue 94 GLU Chi-restraints excluded: chain AT residue 69 PHE Chi-restraints excluded: chain AT residue 90 SER Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 27 SER Chi-restraints excluded: chain AW residue 93 MET Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AY residue 27 SER Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 90 SER Chi-restraints excluded: chain A1 residue 27 SER Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 94 GLU Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 36 THR Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BA residue 93 MET Chi-restraints excluded: chain BB residue 27 SER Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 69 PHE Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain A residue 68 PHE Chi-restraints excluded: chain BE residue 27 SER Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 36 THR Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 5 THR Chi-restraints excluded: chain BT residue 27 SER Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BW residue 94 GLU Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B0 residue 93 MET Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B1 residue 94 GLU Chi-restraints excluded: chain B2 residue 36 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B3 residue 27 SER Chi-restraints excluded: chain B4 residue 27 SER Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 27 SER Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CB residue 94 GLU Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 27 SER Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CE residue 94 GLU Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CF residue 69 PHE Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CI residue 69 PHE Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CN residue 93 MET Chi-restraints excluded: chain CO residue 40 SER Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 40 SER Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 40 SER Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CX residue 93 MET Chi-restraints excluded: chain CY residue 27 SER Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain CZ residue 93 MET Chi-restraints excluded: chain C0 residue 40 SER Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C0 residue 93 MET Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C1 residue 69 PHE Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 40 SER Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 40 SER Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 27 SER Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C6 residue 38 THR Chi-restraints excluded: chain C6 residue 69 PHE Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 27 SER Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 40 SER Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DB residue 69 PHE Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 27 SER Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 40 SER Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DE residue 95 LYS Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 36 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 36 THR Chi-restraints excluded: chain DM residue 24 ILE Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DO residue 95 LYS Chi-restraints excluded: chain DP residue 27 SER Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DP residue 94 GLU Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DQ residue 69 PHE Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 36 THR Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 27 SER Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 27 SER Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain DZ residue 24 ILE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D0 residue 95 LYS Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 27 SER Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Chi-restraints excluded: chain D3 residue 93 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 1.9990 chunk 692 optimal weight: 6.9990 chunk 1036 optimal weight: 2.9990 chunk 522 optimal weight: 8.9990 chunk 340 optimal weight: 0.9990 chunk 336 optimal weight: 7.9990 chunk 1102 optimal weight: 40.0000 chunk 1181 optimal weight: 0.7980 chunk 857 optimal weight: 0.9990 chunk 161 optimal weight: 2.9990 chunk 1363 optimal weight: 9.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 HIS AZ 44 ASN A0 44 ASN A6 44 ASN BC 44 ASN A 44 ASN BJ 44 ASN BU 44 ASN B6 44 ASN DY 44 ASN DZ 56 HIS DZ 60 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.3066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 140200 Z= 0.242 Angle : 0.692 11.333 191800 Z= 0.345 Chirality : 0.043 0.256 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.936 18.521 19000 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.52 % Favored : 94.47 % Rotamer: Outliers : 3.06 % Allowed : 22.87 % Favored : 74.07 % 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: 3.51 (0.06), residues: 18400 helix: 3.37 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.20 (0.08), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISB5 56 PHE 0.021 0.001 PHEAK 34 TYR 0.014 0.001 TYR A 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 3054 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 2595 time to evaluate : 11.741 Fit side-chains REVERT: B 69 PHE cc_start: 0.8623 (OUTLIER) cc_final: 0.8127 (t80) REVERT: D 44 ASN cc_start: 0.8767 (m-40) cc_final: 0.8359 (p0) REVERT: D 62 MET cc_start: 0.8649 (mmp) cc_final: 0.8430 (mmt) REVERT: D 69 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.7885 (t80) REVERT: E 95 LYS cc_start: 0.9096 (mmtt) cc_final: 0.8112 (tmtt) REVERT: F 44 ASN cc_start: 0.8499 (m-40) cc_final: 0.8177 (p0) REVERT: F 95 LYS cc_start: 0.9164 (mmtt) cc_final: 0.8143 (tmtt) REVERT: G 95 LYS cc_start: 0.9110 (mmtt) cc_final: 0.8006 (tmtt) REVERT: I 31 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.8998 (mm) REVERT: I 60 ASN cc_start: 0.8936 (m-40) cc_final: 0.8615 (m110) REVERT: J 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.7692 (t80) REVERT: K 69 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7810 (t80) REVERT: L 69 PHE cc_start: 0.8646 (OUTLIER) cc_final: 0.8286 (t80) REVERT: M 69 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8289 (t80) REVERT: O 69 PHE cc_start: 0.8679 (OUTLIER) cc_final: 0.7844 (t80) REVERT: P 69 PHE cc_start: 0.8781 (OUTLIER) cc_final: 0.8291 (t80) REVERT: R 69 PHE cc_start: 0.8809 (OUTLIER) cc_final: 0.7644 (t80) REVERT: U 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8230 (t80) REVERT: V 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.8162 (t80) REVERT: W 31 LEU cc_start: 0.9341 (OUTLIER) cc_final: 0.9084 (mm) REVERT: Y 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.7775 (t80) REVERT: 5 69 PHE cc_start: 0.8721 (OUTLIER) cc_final: 0.8260 (t80) REVERT: 6 69 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.7783 (t80) REVERT: c 69 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.7932 (t80) REVERT: d 91 ILE cc_start: 0.9346 (tp) cc_final: 0.9097 (tp) REVERT: d 95 LYS cc_start: 0.8552 (mmtt) cc_final: 0.7907 (mmtt) REVERT: e 95 LYS cc_start: 0.9073 (mmtt) cc_final: 0.8869 (mmtt) REVERT: h 69 PHE cc_start: 0.8550 (OUTLIER) cc_final: 0.7134 (t80) REVERT: i 95 LYS cc_start: 0.8730 (mmtt) cc_final: 0.8497 (mmtt) REVERT: j 69 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.7742 (t80) REVERT: k 69 PHE cc_start: 0.8336 (OUTLIER) cc_final: 0.7793 (t80) REVERT: n 62 MET cc_start: 0.8341 (mmm) cc_final: 0.8039 (mmm) REVERT: n 69 PHE cc_start: 0.8593 (OUTLIER) cc_final: 0.8276 (t80) REVERT: o 69 PHE cc_start: 0.8585 (OUTLIER) cc_final: 0.7924 (t80) REVERT: p 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.7306 (t80) REVERT: p 95 LYS cc_start: 0.8921 (mmtt) cc_final: 0.8608 (mmtm) REVERT: t 44 ASN cc_start: 0.8767 (OUTLIER) cc_final: 0.8524 (p0) REVERT: u 9 ASP cc_start: 0.7464 (t70) cc_final: 0.7164 (t70) REVERT: u 44 ASN cc_start: 0.8888 (p0) cc_final: 0.8606 (p0) REVERT: u 69 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8243 (t80) REVERT: u 95 LYS cc_start: 0.8873 (mmtt) cc_final: 0.8475 (mmtt) REVERT: v 69 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.7882 (t80) REVERT: w 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.8023 (t80) REVERT: y 62 MET cc_start: 0.8514 (mmm) cc_final: 0.8271 (mmm) REVERT: y 69 PHE cc_start: 0.8632 (OUTLIER) cc_final: 0.8162 (t80) REVERT: AA 44 ASN cc_start: 0.8752 (m-40) cc_final: 0.8511 (p0) REVERT: AA 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8428 (m-80) REVERT: AA 93 MET cc_start: 0.8806 (tpp) cc_final: 0.8584 (mmm) REVERT: AC 69 PHE cc_start: 0.8404 (OUTLIER) cc_final: 0.7229 (t80) REVERT: AD 95 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8731 (mmtt) REVERT: AG 62 MET cc_start: 0.8528 (mmm) cc_final: 0.8260 (mmm) REVERT: AG 69 PHE cc_start: 0.8512 (OUTLIER) cc_final: 0.7949 (t80) REVERT: AH 69 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.7959 (t80) REVERT: AI 95 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8329 (mmtt) REVERT: AK 95 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8507 (mmtt) REVERT: AL 69 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8037 (t80) REVERT: AL 94 GLU cc_start: 0.8880 (pm20) cc_final: 0.8507 (pm20) REVERT: AL 95 LYS cc_start: 0.8762 (mmtt) cc_final: 0.8475 (mmtt) REVERT: AM 83 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8993 (mp) REVERT: AP 69 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7971 (t80) REVERT: AP 83 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8789 (mp) REVERT: AQ 69 PHE cc_start: 0.8530 (OUTLIER) cc_final: 0.7892 (t80) REVERT: AR 69 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8143 (t80) REVERT: AU 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8059 (t80) REVERT: AU 83 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8928 (mp) REVERT: AV 69 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.7956 (t80) REVERT: AZ 69 PHE cc_start: 0.8354 (OUTLIER) cc_final: 0.7902 (t80) REVERT: A0 62 MET cc_start: 0.8505 (mmm) cc_final: 0.8117 (mmm) REVERT: A0 69 PHE cc_start: 0.8238 (OUTLIER) cc_final: 0.7452 (t80) REVERT: A0 93 MET cc_start: 0.8776 (tpp) cc_final: 0.8425 (tpp) REVERT: A1 69 PHE cc_start: 0.8145 (OUTLIER) cc_final: 0.6898 (t80) REVERT: A2 69 PHE cc_start: 0.8275 (OUTLIER) cc_final: 0.7277 (t80) REVERT: A3 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.7938 (t80) REVERT: A4 44 ASN cc_start: 0.8728 (m-40) cc_final: 0.8517 (p0) REVERT: A5 44 ASN cc_start: 0.8760 (m-40) cc_final: 0.8470 (p0) REVERT: A5 69 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8084 (m-80) REVERT: A8 44 ASN cc_start: 0.8774 (m-40) cc_final: 0.8543 (p0) REVERT: A8 69 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.7785 (t80) REVERT: BA 44 ASN cc_start: 0.8641 (m-40) cc_final: 0.8281 (p0) REVERT: BA 69 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.7985 (t80) REVERT: BD 44 ASN cc_start: 0.8622 (m-40) cc_final: 0.8364 (p0) REVERT: BF 69 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.7992 (t80) REVERT: BG 69 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.7990 (t80) REVERT: BI 44 ASN cc_start: 0.8978 (p0) cc_final: 0.8608 (p0) REVERT: BI 69 PHE cc_start: 0.8666 (OUTLIER) cc_final: 0.7969 (t80) REVERT: BK 69 PHE cc_start: 0.8726 (OUTLIER) cc_final: 0.8277 (t80) REVERT: BL 69 PHE cc_start: 0.8613 (OUTLIER) cc_final: 0.7950 (t80) REVERT: BM 69 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8313 (t80) REVERT: BN 44 ASN cc_start: 0.9097 (p0) cc_final: 0.8655 (p0) REVERT: BN 69 PHE cc_start: 0.8655 (OUTLIER) cc_final: 0.8148 (t80) REVERT: BN 93 MET cc_start: 0.9057 (mmm) cc_final: 0.8641 (tpp) REVERT: BO 69 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.8096 (t80) REVERT: BP 44 ASN cc_start: 0.9043 (p0) cc_final: 0.8569 (p0) REVERT: BQ 44 ASN cc_start: 0.8959 (p0) cc_final: 0.8528 (p0) REVERT: BR 44 ASN cc_start: 0.9102 (p0) cc_final: 0.8789 (p0) REVERT: BR 69 PHE cc_start: 0.8692 (OUTLIER) cc_final: 0.8253 (t80) REVERT: BS 44 ASN cc_start: 0.9011 (p0) cc_final: 0.8525 (p0) REVERT: BS 69 PHE cc_start: 0.8608 (OUTLIER) cc_final: 0.8256 (t80) REVERT: BT 69 PHE cc_start: 0.8367 (OUTLIER) cc_final: 0.7726 (t80) REVERT: BU 69 PHE cc_start: 0.8704 (OUTLIER) cc_final: 0.8131 (t80) REVERT: BX 44 ASN cc_start: 0.8868 (p0) cc_final: 0.8573 (p0) REVERT: BX 69 PHE cc_start: 0.8665 (OUTLIER) cc_final: 0.8001 (t80) REVERT: BX 95 LYS cc_start: 0.9099 (tptt) cc_final: 0.8785 (mmtm) REVERT: BY 5 THR cc_start: 0.6875 (OUTLIER) cc_final: 0.6616 (t) REVERT: BY 69 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.7986 (t80) REVERT: B0 62 MET cc_start: 0.8269 (mtp) cc_final: 0.7874 (mtm) REVERT: B0 69 PHE cc_start: 0.8659 (OUTLIER) cc_final: 0.8230 (t80) REVERT: B0 95 LYS cc_start: 0.8939 (mmtt) cc_final: 0.8690 (mmtt) REVERT: B1 93 MET cc_start: 0.8567 (tpp) cc_final: 0.8143 (mtt) REVERT: B2 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8059 (t80) REVERT: B4 44 ASN cc_start: 0.9033 (p0) cc_final: 0.8761 (p0) REVERT: B5 31 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8805 (mm) REVERT: B5 69 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.8067 (m-80) REVERT: B6 69 PHE cc_start: 0.8704 (OUTLIER) cc_final: 0.8042 (t80) REVERT: B7 69 PHE cc_start: 0.8747 (OUTLIER) cc_final: 0.8056 (t80) REVERT: B7 95 LYS cc_start: 0.9134 (tptt) cc_final: 0.8877 (tptt) REVERT: B8 62 MET cc_start: 0.8589 (mmp) cc_final: 0.8293 (mmm) REVERT: B9 69 PHE cc_start: 0.8502 (OUTLIER) cc_final: 0.8021 (m-80) REVERT: B9 95 LYS cc_start: 0.9343 (tptt) cc_final: 0.9135 (tptt) REVERT: CE 69 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.8061 (t80) REVERT: CE 93 MET cc_start: 0.8402 (OUTLIER) cc_final: 0.8050 (mpp) REVERT: CG 95 LYS cc_start: 0.8933 (mmtt) cc_final: 0.8602 (mmtm) REVERT: CJ 69 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8034 (t80) REVERT: CL 69 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.8069 (t80) REVERT: CM 44 ASN cc_start: 0.8957 (p0) cc_final: 0.8732 (p0) REVERT: CM 93 MET cc_start: 0.8755 (tpp) cc_final: 0.8418 (mpp) REVERT: CN 69 PHE cc_start: 0.8796 (OUTLIER) cc_final: 0.8349 (t80) REVERT: CP 44 ASN cc_start: 0.8827 (p0) cc_final: 0.8563 (p0) REVERT: CP 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8026 (t80) REVERT: CQ 44 ASN cc_start: 0.8940 (p0) cc_final: 0.8682 (p0) REVERT: CQ 69 PHE cc_start: 0.8564 (OUTLIER) cc_final: 0.8191 (t80) REVERT: CQ 93 MET cc_start: 0.8339 (tpp) cc_final: 0.8072 (mpp) REVERT: CR 69 PHE cc_start: 0.8535 (OUTLIER) cc_final: 0.8118 (t80) REVERT: CT 44 ASN cc_start: 0.8991 (p0) cc_final: 0.8718 (p0) REVERT: CT 62 MET cc_start: 0.8308 (mmm) cc_final: 0.8086 (mmm) REVERT: CT 69 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.8149 (t80) REVERT: CU 69 PHE cc_start: 0.8488 (OUTLIER) cc_final: 0.7322 (t80) REVERT: CV 93 MET cc_start: 0.8661 (OUTLIER) cc_final: 0.8366 (mtp) REVERT: CW 44 ASN cc_start: 0.8802 (p0) cc_final: 0.8538 (p0) REVERT: CW 69 PHE cc_start: 0.8643 (OUTLIER) cc_final: 0.8231 (t80) REVERT: CW 93 MET cc_start: 0.8645 (tpp) cc_final: 0.8392 (mpp) REVERT: CX 62 MET cc_start: 0.8414 (mmm) cc_final: 0.8090 (mmm) REVERT: CY 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8276 (t80) REVERT: C0 69 PHE cc_start: 0.8438 (OUTLIER) cc_final: 0.8162 (t80) REVERT: C1 44 ASN cc_start: 0.8898 (p0) cc_final: 0.8691 (p0) REVERT: C2 62 MET cc_start: 0.8393 (mmp) cc_final: 0.8032 (mmm) REVERT: C3 44 ASN cc_start: 0.8993 (p0) cc_final: 0.8784 (p0) REVERT: C4 44 ASN cc_start: 0.8986 (p0) cc_final: 0.8654 (p0) REVERT: C4 69 PHE cc_start: 0.8522 (OUTLIER) cc_final: 0.7459 (t80) REVERT: C5 69 PHE cc_start: 0.8372 (OUTLIER) cc_final: 0.8077 (t80) REVERT: C6 44 ASN cc_start: 0.8880 (p0) cc_final: 0.8581 (p0) REVERT: C8 69 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.7982 (t80) REVERT: DC 69 PHE cc_start: 0.8153 (OUTLIER) cc_final: 0.6912 (t80) REVERT: DD 69 PHE cc_start: 0.8407 (OUTLIER) cc_final: 0.7943 (t80) REVERT: DE 69 PHE cc_start: 0.8250 (OUTLIER) cc_final: 0.7777 (t80) REVERT: DG 69 PHE cc_start: 0.8427 (OUTLIER) cc_final: 0.7476 (t80) REVERT: DK 44 ASN cc_start: 0.8039 (t0) cc_final: 0.7650 (p0) REVERT: DK 69 PHE cc_start: 0.8321 (OUTLIER) cc_final: 0.7242 (t80) REVERT: DM 44 ASN cc_start: 0.8141 (t0) cc_final: 0.7861 (p0) REVERT: DM 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8249 (t80) REVERT: DN 44 ASN cc_start: 0.8202 (t0) cc_final: 0.7658 (p0) REVERT: DN 69 PHE cc_start: 0.8601 (OUTLIER) cc_final: 0.8290 (t80) REVERT: DP 62 MET cc_start: 0.8140 (mmm) cc_final: 0.7938 (mmt) REVERT: DR 69 PHE cc_start: 0.8439 (OUTLIER) cc_final: 0.8012 (t80) REVERT: DS 44 ASN cc_start: 0.7832 (t0) cc_final: 0.7317 (p0) REVERT: DS 69 PHE cc_start: 0.8491 (OUTLIER) cc_final: 0.7444 (t80) REVERT: DT 44 ASN cc_start: 0.8074 (t0) cc_final: 0.7873 (p0) REVERT: DV 44 ASN cc_start: 0.8794 (p0) cc_final: 0.8579 (t0) REVERT: DV 69 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8294 (t80) REVERT: DW 44 ASN cc_start: 0.8028 (t0) cc_final: 0.7572 (p0) REVERT: DX 69 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.8155 (t80) REVERT: DY 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.7830 (t80) REVERT: DZ 62 MET cc_start: 0.7868 (mtp) cc_final: 0.7573 (mtp) REVERT: D0 95 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8617 (tppt) REVERT: D1 44 ASN cc_start: 0.8181 (t0) cc_final: 0.7885 (p0) REVERT: D1 62 MET cc_start: 0.8148 (mmm) cc_final: 0.7901 (mtp) REVERT: D1 69 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.8270 (t80) REVERT: D2 69 PHE cc_start: 0.8696 (OUTLIER) cc_final: 0.8305 (t80) REVERT: D2 95 LYS cc_start: 0.8997 (tptt) cc_final: 0.8759 (tppt) outliers start: 459 outliers final: 261 residues processed: 2897 average time/residue: 1.0769 time to fit residues: 5616.0399 Evaluate side-chains 2902 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 2536 time to evaluate : 11.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain C residue 78 VAL Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain E residue 27 SER Chi-restraints excluded: chain G residue 36 THR Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain L residue 94 GLU Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain Y residue 5 THR Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 68 PHE Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 0 residue 69 PHE Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain d residue 44 ASN Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain e residue 69 PHE Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain g residue 69 PHE Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 44 ASN Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 94 GLU Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 40 SER Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 18 LEU Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AM residue 83 LEU Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 38 THR Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AP residue 83 LEU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AR residue 94 GLU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AU residue 83 LEU Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AZ residue 44 ASN Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 44 ASN Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A0 residue 90 SER Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A1 residue 94 GLU Chi-restraints excluded: chain A2 residue 69 PHE Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 44 ASN Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 94 GLU Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BA residue 93 MET Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 38 THR Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain BC residue 44 ASN Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 18 LEU Chi-restraints excluded: chain BH residue 68 PHE Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BJ residue 44 ASN Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BL residue 94 GLU Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 5 THR Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 27 SER Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BW residue 94 GLU Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BX residue 94 GLU Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 36 THR Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 27 SER Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 44 ASN Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 94 GLU Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CB residue 94 GLU Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CE residue 93 MET Chi-restraints excluded: chain CE residue 94 GLU Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CN residue 93 MET Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 40 SER Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 93 MET Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CX residue 93 MET Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain CZ residue 69 PHE Chi-restraints excluded: chain CZ residue 93 MET Chi-restraints excluded: chain C0 residue 40 SER Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 40 SER Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 40 SER Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 69 PHE Chi-restraints excluded: chain DE residue 95 LYS Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 36 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DI residue 69 PHE Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DJ residue 95 LYS Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DK residue 69 PHE Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DM residue 69 PHE Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DO residue 95 LYS Chi-restraints excluded: chain DP residue 27 SER Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DR residue 95 LYS Chi-restraints excluded: chain DS residue 36 THR Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D0 residue 95 LYS Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Chi-restraints excluded: chain D3 residue 93 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 6.9990 chunk 1662 optimal weight: 0.9980 chunk 1516 optimal weight: 20.0000 chunk 1616 optimal weight: 5.9990 chunk 1661 optimal weight: 5.9990 chunk 973 optimal weight: 8.9990 chunk 704 optimal weight: 0.9990 chunk 1269 optimal weight: 0.0770 chunk 496 optimal weight: 1.9990 chunk 1460 optimal weight: 0.8980 chunk 1529 optimal weight: 4.9990 overall best weight: 0.9942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 56 HIS 3 56 HIS 5 56 HIS f 56 HIS AZ 44 ASN A0 44 ASN A1 44 ASN A6 44 ASN A9 44 ASN BC 44 ASN A 44 ASN BJ 44 ASN B5 44 ASN B6 44 ASN B7 44 ASN B8 44 ASN CF 44 ASN CL 44 ASN DX 56 HIS DZ 60 ASN D1 56 HIS D2 56 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8599 moved from start: 0.3174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 140200 Z= 0.225 Angle : 0.703 13.971 191800 Z= 0.346 Chirality : 0.043 0.253 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.955 21.183 19000 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.38 % Favored : 94.61 % Rotamer: Outliers : 2.84 % Allowed : 23.61 % Favored : 73.55 % 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: 3.41 (0.06), residues: 18400 helix: 3.29 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.17 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS o 56 PHE 0.022 0.001 PHEC1 34 TYR 0.011 0.001 TYR A 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 3057 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 426 poor density : 2631 time to evaluate : 14.861 Fit side-chains REVERT: B 69 PHE cc_start: 0.8536 (OUTLIER) cc_final: 0.8019 (t80) REVERT: D 44 ASN cc_start: 0.8729 (m-40) cc_final: 0.8351 (p0) REVERT: D 62 MET cc_start: 0.8607 (mmp) cc_final: 0.8341 (mmt) REVERT: D 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.7850 (t80) REVERT: E 95 LYS cc_start: 0.9045 (mmtt) cc_final: 0.8184 (tmtt) REVERT: F 44 ASN cc_start: 0.8436 (m-40) cc_final: 0.8127 (p0) REVERT: F 69 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8123 (t80) REVERT: F 95 LYS cc_start: 0.9114 (mmtt) cc_final: 0.8033 (tmtt) REVERT: I 31 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.8957 (mm) REVERT: I 60 ASN cc_start: 0.8923 (m-40) cc_final: 0.8629 (m110) REVERT: I 69 PHE cc_start: 0.8347 (t80) cc_final: 0.8064 (t80) REVERT: J 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.7567 (t80) REVERT: K 69 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.7705 (t80) REVERT: L 69 PHE cc_start: 0.8616 (OUTLIER) cc_final: 0.8152 (t80) REVERT: M 69 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.8239 (t80) REVERT: N 69 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.7665 (t80) REVERT: O 69 PHE cc_start: 0.8541 (OUTLIER) cc_final: 0.7713 (t80) REVERT: P 69 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8315 (t80) REVERT: R 69 PHE cc_start: 0.8689 (OUTLIER) cc_final: 0.7498 (t80) REVERT: T 68 PHE cc_start: 0.8412 (m-80) cc_final: 0.8178 (m-80) REVERT: U 69 PHE cc_start: 0.8535 (OUTLIER) cc_final: 0.8224 (t80) REVERT: V 69 PHE cc_start: 0.8353 (OUTLIER) cc_final: 0.7890 (t80) REVERT: W 31 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.9055 (mm) REVERT: W 69 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.7478 (t80) REVERT: 5 69 PHE cc_start: 0.8600 (OUTLIER) cc_final: 0.8231 (t80) REVERT: 6 69 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.7697 (t80) REVERT: c 69 PHE cc_start: 0.8307 (OUTLIER) cc_final: 0.7856 (t80) REVERT: d 91 ILE cc_start: 0.9305 (tp) cc_final: 0.9071 (tp) REVERT: d 95 LYS cc_start: 0.8477 (mmtt) cc_final: 0.7860 (mmtt) REVERT: f 91 ILE cc_start: 0.9335 (tp) cc_final: 0.8869 (tp) REVERT: f 95 LYS cc_start: 0.8641 (mmtt) cc_final: 0.8008 (mmtt) REVERT: h 69 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.7013 (t80) REVERT: j 69 PHE cc_start: 0.8309 (OUTLIER) cc_final: 0.7741 (t80) REVERT: j 73 TYR cc_start: 0.8595 (m-10) cc_final: 0.8244 (m-10) REVERT: n 69 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.8157 (t80) REVERT: o 69 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.7999 (t80) REVERT: p 69 PHE cc_start: 0.8300 (OUTLIER) cc_final: 0.7340 (t80) REVERT: r 69 PHE cc_start: 0.8411 (OUTLIER) cc_final: 0.7089 (t80) REVERT: t 44 ASN cc_start: 0.8735 (OUTLIER) cc_final: 0.8516 (p0) REVERT: t 69 PHE cc_start: 0.8384 (OUTLIER) cc_final: 0.8082 (t80) REVERT: u 9 ASP cc_start: 0.7415 (t70) cc_final: 0.7128 (t70) REVERT: u 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8219 (t80) REVERT: u 95 LYS cc_start: 0.8822 (mmtt) cc_final: 0.8424 (mmtt) REVERT: v 69 PHE cc_start: 0.8204 (OUTLIER) cc_final: 0.7827 (t80) REVERT: w 69 PHE cc_start: 0.8407 (OUTLIER) cc_final: 0.7985 (t80) REVERT: y 69 PHE cc_start: 0.8468 (OUTLIER) cc_final: 0.8101 (t80) REVERT: AA 69 PHE cc_start: 0.8541 (OUTLIER) cc_final: 0.8107 (t80) REVERT: AA 93 MET cc_start: 0.8745 (tpp) cc_final: 0.8535 (mmm) REVERT: AB 69 PHE cc_start: 0.8454 (OUTLIER) cc_final: 0.8146 (t80) REVERT: AC 69 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7049 (t80) REVERT: AC 95 LYS cc_start: 0.8992 (mmtt) cc_final: 0.8757 (mmtm) REVERT: AD 95 LYS cc_start: 0.8997 (mmtt) cc_final: 0.8711 (mmtt) REVERT: AE 69 PHE cc_start: 0.8232 (OUTLIER) cc_final: 0.7689 (t80) REVERT: AG 62 MET cc_start: 0.8560 (mmm) cc_final: 0.8345 (mmm) REVERT: AG 69 PHE cc_start: 0.8297 (OUTLIER) cc_final: 0.7932 (t80) REVERT: AH 69 PHE cc_start: 0.8147 (OUTLIER) cc_final: 0.7872 (t80) REVERT: AI 69 PHE cc_start: 0.8301 (OUTLIER) cc_final: 0.7860 (t80) REVERT: AI 95 LYS cc_start: 0.8560 (OUTLIER) cc_final: 0.8226 (mmtt) REVERT: AK 95 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8431 (mmtt) REVERT: AL 69 PHE cc_start: 0.8389 (OUTLIER) cc_final: 0.8095 (t80) REVERT: AL 94 GLU cc_start: 0.8832 (pm20) cc_final: 0.8527 (pm20) REVERT: AL 95 LYS cc_start: 0.8712 (mmtt) cc_final: 0.8469 (mmtt) REVERT: AN 5 THR cc_start: 0.7641 (p) cc_final: 0.7280 (t) REVERT: AP 69 PHE cc_start: 0.8413 (OUTLIER) cc_final: 0.7928 (t80) REVERT: AP 83 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8804 (mp) REVERT: AQ 69 PHE cc_start: 0.8402 (OUTLIER) cc_final: 0.7812 (t80) REVERT: AR 69 PHE cc_start: 0.8400 (OUTLIER) cc_final: 0.8120 (t80) REVERT: AU 69 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.8102 (t80) REVERT: AU 83 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8919 (mp) REVERT: AV 69 PHE cc_start: 0.8194 (OUTLIER) cc_final: 0.7793 (t80) REVERT: AZ 62 MET cc_start: 0.8272 (mmm) cc_final: 0.7758 (mmm) REVERT: AZ 69 PHE cc_start: 0.8277 (OUTLIER) cc_final: 0.7902 (t80) REVERT: A0 69 PHE cc_start: 0.8103 (OUTLIER) cc_final: 0.7247 (t80) REVERT: A0 93 MET cc_start: 0.8724 (tpp) cc_final: 0.8314 (tpp) REVERT: A1 34 PHE cc_start: 0.8192 (t80) cc_final: 0.7989 (t80) REVERT: A1 62 MET cc_start: 0.8343 (mmm) cc_final: 0.8088 (mmm) REVERT: A3 69 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7928 (t80) REVERT: A3 93 MET cc_start: 0.8852 (tpp) cc_final: 0.8478 (tpp) REVERT: A4 44 ASN cc_start: 0.8699 (m-40) cc_final: 0.8498 (p0) REVERT: A5 44 ASN cc_start: 0.8740 (m-40) cc_final: 0.8471 (p0) REVERT: A5 69 PHE cc_start: 0.8315 (OUTLIER) cc_final: 0.7896 (m-80) REVERT: A6 20 VAL cc_start: 0.9598 (t) cc_final: 0.9397 (p) REVERT: A8 69 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.7805 (t80) REVERT: BA 44 ASN cc_start: 0.8607 (m-40) cc_final: 0.8316 (p0) REVERT: BA 69 PHE cc_start: 0.8185 (OUTLIER) cc_final: 0.7862 (t80) REVERT: BD 44 ASN cc_start: 0.8587 (m-40) cc_final: 0.8348 (p0) REVERT: BF 69 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.7942 (t80) REVERT: BG 69 PHE cc_start: 0.8533 (OUTLIER) cc_final: 0.8000 (t80) REVERT: BI 44 ASN cc_start: 0.8988 (p0) cc_final: 0.8619 (p0) REVERT: BI 62 MET cc_start: 0.8698 (mmm) cc_final: 0.8268 (mmm) REVERT: BI 69 PHE cc_start: 0.8520 (OUTLIER) cc_final: 0.7939 (t80) REVERT: BK 69 PHE cc_start: 0.8477 (OUTLIER) cc_final: 0.8157 (t80) REVERT: BL 69 PHE cc_start: 0.8458 (OUTLIER) cc_final: 0.7846 (t80) REVERT: BM 69 PHE cc_start: 0.8436 (OUTLIER) cc_final: 0.8167 (t80) REVERT: BN 44 ASN cc_start: 0.9090 (p0) cc_final: 0.8654 (p0) REVERT: BN 69 PHE cc_start: 0.8478 (OUTLIER) cc_final: 0.8108 (t80) REVERT: BN 93 MET cc_start: 0.8998 (mmm) cc_final: 0.8570 (tpp) REVERT: BO 69 PHE cc_start: 0.8657 (OUTLIER) cc_final: 0.8174 (t80) REVERT: BP 44 ASN cc_start: 0.9062 (p0) cc_final: 0.8592 (p0) REVERT: BQ 44 ASN cc_start: 0.8940 (p0) cc_final: 0.8506 (p0) REVERT: BR 44 ASN cc_start: 0.9095 (p0) cc_final: 0.8790 (p0) REVERT: BR 69 PHE cc_start: 0.8504 (OUTLIER) cc_final: 0.8237 (t80) REVERT: BS 44 ASN cc_start: 0.8997 (p0) cc_final: 0.8523 (p0) REVERT: BS 69 PHE cc_start: 0.8466 (OUTLIER) cc_final: 0.8202 (t80) REVERT: BT 69 PHE cc_start: 0.8184 (OUTLIER) cc_final: 0.7540 (t80) REVERT: BU 69 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8152 (t80) REVERT: BX 44 ASN cc_start: 0.8932 (p0) cc_final: 0.8651 (p0) REVERT: BX 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.7955 (t80) REVERT: BX 95 LYS cc_start: 0.9061 (tptt) cc_final: 0.8750 (mmtm) REVERT: BY 5 THR cc_start: 0.6836 (OUTLIER) cc_final: 0.6600 (t) REVERT: BY 69 PHE cc_start: 0.8591 (OUTLIER) cc_final: 0.7937 (t80) REVERT: B0 62 MET cc_start: 0.8231 (mtp) cc_final: 0.7844 (mtm) REVERT: B0 69 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.8112 (t80) REVERT: B0 95 LYS cc_start: 0.8851 (mmtt) cc_final: 0.8571 (mmtt) REVERT: B1 93 MET cc_start: 0.8509 (tpp) cc_final: 0.8084 (mtt) REVERT: B2 69 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8119 (t80) REVERT: B4 44 ASN cc_start: 0.9029 (p0) cc_final: 0.8755 (p0) REVERT: B5 31 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8853 (mm) REVERT: B5 69 PHE cc_start: 0.8362 (OUTLIER) cc_final: 0.8054 (m-80) REVERT: B6 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8064 (t80) REVERT: B7 69 PHE cc_start: 0.8554 (OUTLIER) cc_final: 0.8080 (t80) REVERT: B7 95 LYS cc_start: 0.9120 (tptt) cc_final: 0.8866 (tptt) REVERT: B8 38 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.8149 (p) REVERT: B8 62 MET cc_start: 0.8617 (mmp) cc_final: 0.8330 (mmm) REVERT: B9 69 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7779 (t80) REVERT: CB 38 THR cc_start: 0.8501 (OUTLIER) cc_final: 0.8222 (p) REVERT: CB 69 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.8044 (t80) REVERT: CD 69 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7978 (t80) REVERT: CE 69 PHE cc_start: 0.8477 (OUTLIER) cc_final: 0.8091 (t80) REVERT: CE 93 MET cc_start: 0.8392 (OUTLIER) cc_final: 0.7994 (mpp) REVERT: CE 95 LYS cc_start: 0.9275 (tptt) cc_final: 0.8985 (tppt) REVERT: CG 95 LYS cc_start: 0.8825 (mmtt) cc_final: 0.8491 (mmtm) REVERT: CJ 69 PHE cc_start: 0.8334 (OUTLIER) cc_final: 0.7990 (t80) REVERT: CL 69 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.8025 (t80) REVERT: CM 44 ASN cc_start: 0.8946 (p0) cc_final: 0.8722 (p0) REVERT: CN 69 PHE cc_start: 0.8589 (OUTLIER) cc_final: 0.8322 (t80) REVERT: CO 69 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.8089 (t80) REVERT: CP 44 ASN cc_start: 0.8812 (p0) cc_final: 0.8558 (p0) REVERT: CP 69 PHE cc_start: 0.8484 (OUTLIER) cc_final: 0.7877 (t80) REVERT: CQ 44 ASN cc_start: 0.8921 (p0) cc_final: 0.8670 (p0) REVERT: CQ 69 PHE cc_start: 0.8421 (OUTLIER) cc_final: 0.8117 (t80) REVERT: CQ 93 MET cc_start: 0.8365 (tpp) cc_final: 0.8112 (mpp) REVERT: CR 69 PHE cc_start: 0.8388 (OUTLIER) cc_final: 0.8056 (t80) REVERT: CT 44 ASN cc_start: 0.8955 (p0) cc_final: 0.8703 (p0) REVERT: CT 69 PHE cc_start: 0.8431 (OUTLIER) cc_final: 0.8105 (t80) REVERT: CU 69 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.7252 (t80) REVERT: CW 44 ASN cc_start: 0.8899 (p0) cc_final: 0.8615 (p0) REVERT: CW 69 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8216 (t80) REVERT: CW 93 MET cc_start: 0.8594 (tpp) cc_final: 0.8323 (tpp) REVERT: CX 62 MET cc_start: 0.8346 (mmm) cc_final: 0.8059 (mmt) REVERT: CY 69 PHE cc_start: 0.8422 (OUTLIER) cc_final: 0.8116 (t80) REVERT: CZ 31 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8924 (mm) REVERT: C0 69 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.8071 (t80) REVERT: C1 44 ASN cc_start: 0.8874 (p0) cc_final: 0.8673 (p0) REVERT: C2 62 MET cc_start: 0.8387 (mmp) cc_final: 0.7987 (mmm) REVERT: C3 44 ASN cc_start: 0.8958 (p0) cc_final: 0.8755 (p0) REVERT: C4 44 ASN cc_start: 0.8974 (p0) cc_final: 0.8641 (p0) REVERT: C4 69 PHE cc_start: 0.8387 (OUTLIER) cc_final: 0.7367 (t80) REVERT: C5 44 ASN cc_start: 0.8615 (p0) cc_final: 0.8336 (p0) REVERT: C5 69 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.7951 (t80) REVERT: C6 44 ASN cc_start: 0.8889 (p0) cc_final: 0.8616 (p0) REVERT: C7 69 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.8232 (t80) REVERT: C8 69 PHE cc_start: 0.8313 (OUTLIER) cc_final: 0.7725 (t80) REVERT: DC 69 PHE cc_start: 0.8168 (OUTLIER) cc_final: 0.6798 (t80) REVERT: DC 73 TYR cc_start: 0.8421 (m-10) cc_final: 0.6944 (m-10) REVERT: DD 69 PHE cc_start: 0.8270 (OUTLIER) cc_final: 0.7944 (t80) REVERT: DK 44 ASN cc_start: 0.8063 (t0) cc_final: 0.7623 (p0) REVERT: DM 44 ASN cc_start: 0.8110 (t0) cc_final: 0.7849 (p0) REVERT: DN 44 ASN cc_start: 0.8222 (t0) cc_final: 0.7683 (p0) REVERT: DN 69 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.8253 (t80) REVERT: DP 69 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.8181 (t80) REVERT: DR 69 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7988 (t80) REVERT: DS 44 ASN cc_start: 0.7871 (t0) cc_final: 0.7401 (p0) REVERT: DS 69 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7222 (t80) REVERT: DT 44 ASN cc_start: 0.8012 (t0) cc_final: 0.7776 (p0) REVERT: DV 69 PHE cc_start: 0.8518 (OUTLIER) cc_final: 0.8272 (t80) REVERT: DW 44 ASN cc_start: 0.8040 (t0) cc_final: 0.7544 (p0) REVERT: DX 69 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.8095 (t80) REVERT: DY 44 ASN cc_start: 0.8182 (t0) cc_final: 0.7669 (p0) REVERT: DY 69 PHE cc_start: 0.8338 (OUTLIER) cc_final: 0.7722 (t80) REVERT: D0 44 ASN cc_start: 0.8084 (t0) cc_final: 0.7641 (p0) REVERT: D0 95 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8670 (tppt) REVERT: D1 44 ASN cc_start: 0.8142 (t0) cc_final: 0.7842 (p0) REVERT: D1 69 PHE cc_start: 0.8557 (OUTLIER) cc_final: 0.8238 (t80) REVERT: D2 69 PHE cc_start: 0.8569 (OUTLIER) cc_final: 0.8320 (t80) REVERT: D2 95 LYS cc_start: 0.8942 (tptt) cc_final: 0.8665 (tppt) outliers start: 426 outliers final: 235 residues processed: 2902 average time/residue: 1.0750 time to fit residues: 5619.6221 Evaluate side-chains 2914 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 2568 time to evaluate : 11.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain C residue 68 PHE Chi-restraints excluded: chain D residue 27 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain E residue 68 PHE Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 68 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain H residue 78 VAL Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain N residue 69 PHE Chi-restraints excluded: chain N residue 94 GLU Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain P residue 68 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 69 PHE Chi-restraints excluded: chain Q residue 73 TYR Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 44 ASN Chi-restraints excluded: chain U residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 69 PHE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 38 THR Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 44 ASN Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 95 LYS Chi-restraints excluded: chain t residue 44 ASN Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain t residue 95 LYS Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AM residue 69 PHE Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AP residue 83 LEU Chi-restraints excluded: chain AP residue 94 GLU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AR residue 94 GLU Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AU residue 83 LEU Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AZ residue 44 ASN Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 44 ASN Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 68 PHE Chi-restraints excluded: chain A1 residue 94 GLU Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 44 ASN Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 94 GLU Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 38 THR Chi-restraints excluded: chain BB residue 68 PHE Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain A residue 44 ASN Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 18 LEU Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BM residue 95 LYS Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 27 SER Chi-restraints excluded: chain BV residue 68 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BW residue 94 GLU Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BX residue 94 GLU Chi-restraints excluded: chain BY residue 5 THR Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 38 THR Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B5 residue 93 MET Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 44 ASN Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 44 ASN Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B8 residue 44 ASN Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CA residue 94 GLU Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CB residue 94 GLU Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CE residue 93 MET Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CF residue 44 ASN Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CH residue 73 TYR Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 44 ASN Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CM residue 69 PHE Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CN residue 93 MET Chi-restraints excluded: chain CO residue 40 SER Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 40 SER Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CX residue 93 MET Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain C0 residue 40 SER Chi-restraints excluded: chain C0 residue 69 PHE Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 40 SER Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 40 SER Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C7 residue 69 PHE Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 36 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 40 SER Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DE residue 95 LYS Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 36 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DN residue 69 PHE Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DP residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DV residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 68 PHE Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D0 residue 95 LYS Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 69 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 0.4980 chunk 1061 optimal weight: 0.9990 chunk 1709 optimal weight: 3.9990 chunk 1043 optimal weight: 0.9980 chunk 811 optimal weight: 4.9990 chunk 1188 optimal weight: 10.0000 chunk 1793 optimal weight: 0.9990 chunk 1650 optimal weight: 7.9990 chunk 1427 optimal weight: 0.9990 chunk 148 optimal weight: 20.0000 chunk 1103 optimal weight: 0.9990 overall best weight: 0.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 56 HIS AZ 44 ASN A0 44 ASN A1 44 ASN A2 44 ASN A3 44 ASN A6 44 ASN A 44 ASN BU 44 ASN B5 44 ASN B7 44 ASN B8 44 ASN CF 44 ASN CL 44 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.3237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 140200 Z= 0.227 Angle : 0.722 14.729 191800 Z= 0.352 Chirality : 0.043 0.258 25200 Planarity : 0.006 0.049 23000 Dihedral : 3.954 22.115 19000 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 9.48 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.23 % Favored : 94.71 % Rotamer: Outliers : 2.53 % Allowed : 24.20 % Favored : 73.27 % 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: 3.32 (0.06), residues: 18400 helix: 3.23 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.22 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBO 56 PHE 0.022 0.001 PHE A 34 TYR 0.011 0.001 TYRA3 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 3008 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 2629 time to evaluate : 11.626 Fit side-chains REVERT: B 69 PHE cc_start: 0.8566 (OUTLIER) cc_final: 0.8056 (t80) REVERT: B 90 SER cc_start: 0.9188 (OUTLIER) cc_final: 0.8773 (p) REVERT: D 44 ASN cc_start: 0.8738 (m-40) cc_final: 0.8425 (p0) REVERT: D 62 MET cc_start: 0.8594 (mmp) cc_final: 0.8313 (mmt) REVERT: D 69 PHE cc_start: 0.8435 (OUTLIER) cc_final: 0.7834 (t80) REVERT: E 95 LYS cc_start: 0.9012 (mmtt) cc_final: 0.8178 (tmtt) REVERT: F 44 ASN cc_start: 0.8427 (m-40) cc_final: 0.8130 (p0) REVERT: F 69 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.8128 (t80) REVERT: F 95 LYS cc_start: 0.9092 (mmtt) cc_final: 0.8018 (tmtt) REVERT: I 31 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.8952 (mm) REVERT: I 60 ASN cc_start: 0.8892 (m-40) cc_final: 0.8641 (m110) REVERT: I 69 PHE cc_start: 0.8310 (t80) cc_final: 0.8034 (t80) REVERT: J 69 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.7561 (t80) REVERT: K 69 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7598 (t80) REVERT: L 69 PHE cc_start: 0.8514 (OUTLIER) cc_final: 0.8036 (t80) REVERT: M 69 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8294 (t80) REVERT: O 69 PHE cc_start: 0.8539 (OUTLIER) cc_final: 0.7644 (t80) REVERT: P 69 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8343 (t80) REVERT: R 69 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.7356 (t80) REVERT: S 62 MET cc_start: 0.8154 (mtm) cc_final: 0.7866 (mtm) REVERT: T 68 PHE cc_start: 0.8403 (m-80) cc_final: 0.8182 (m-80) REVERT: U 69 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8232 (t80) REVERT: V 69 PHE cc_start: 0.8294 (OUTLIER) cc_final: 0.7771 (t80) REVERT: W 31 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.9031 (mm) REVERT: Y 69 PHE cc_start: 0.8322 (OUTLIER) cc_final: 0.7427 (t80) REVERT: 5 69 PHE cc_start: 0.8473 (OUTLIER) cc_final: 0.8120 (t80) REVERT: 6 69 PHE cc_start: 0.8437 (OUTLIER) cc_final: 0.7673 (t80) REVERT: 8 60 ASN cc_start: 0.8808 (m-40) cc_final: 0.8563 (m-40) REVERT: c 69 PHE cc_start: 0.8247 (OUTLIER) cc_final: 0.7798 (t80) REVERT: d 91 ILE cc_start: 0.9263 (tp) cc_final: 0.9030 (tp) REVERT: d 95 LYS cc_start: 0.8471 (mmtt) cc_final: 0.7841 (mmtt) REVERT: f 91 ILE cc_start: 0.9334 (tp) cc_final: 0.8890 (tp) REVERT: f 95 LYS cc_start: 0.8660 (mmtt) cc_final: 0.8003 (mmtt) REVERT: h 69 PHE cc_start: 0.8305 (OUTLIER) cc_final: 0.6842 (t80) REVERT: i 95 LYS cc_start: 0.8597 (mmtt) cc_final: 0.8127 (mmtt) REVERT: j 69 PHE cc_start: 0.8227 (OUTLIER) cc_final: 0.7682 (t80) REVERT: j 73 TYR cc_start: 0.8562 (m-10) cc_final: 0.8201 (m-10) REVERT: k 69 PHE cc_start: 0.8082 (OUTLIER) cc_final: 0.7648 (t80) REVERT: l 69 PHE cc_start: 0.8211 (OUTLIER) cc_final: 0.7792 (t80) REVERT: n 69 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.8111 (t80) REVERT: o 69 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.8002 (t80) REVERT: p 69 PHE cc_start: 0.8332 (OUTLIER) cc_final: 0.7362 (t80) REVERT: r 69 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.7085 (t80) REVERT: t 69 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.8041 (t80) REVERT: u 9 ASP cc_start: 0.7435 (t70) cc_final: 0.7170 (t70) REVERT: u 69 PHE cc_start: 0.8370 (OUTLIER) cc_final: 0.8138 (t80) REVERT: u 95 LYS cc_start: 0.8806 (mmtt) cc_final: 0.8407 (mmtt) REVERT: v 69 PHE cc_start: 0.8205 (OUTLIER) cc_final: 0.7872 (t80) REVERT: w 69 PHE cc_start: 0.8327 (OUTLIER) cc_final: 0.8006 (t80) REVERT: y 69 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.8113 (t80) REVERT: z 69 PHE cc_start: 0.8065 (OUTLIER) cc_final: 0.7309 (t80) REVERT: AA 69 PHE cc_start: 0.8442 (OUTLIER) cc_final: 0.8056 (t80) REVERT: AB 69 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.8116 (t80) REVERT: AC 69 PHE cc_start: 0.8173 (OUTLIER) cc_final: 0.6934 (t80) REVERT: AC 95 LYS cc_start: 0.8959 (mmtt) cc_final: 0.8724 (mmtm) REVERT: AD 95 LYS cc_start: 0.8974 (mmtt) cc_final: 0.8683 (mmtt) REVERT: AE 69 PHE cc_start: 0.8176 (OUTLIER) cc_final: 0.7642 (t80) REVERT: AG 69 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.8098 (t80) REVERT: AH 69 PHE cc_start: 0.8051 (OUTLIER) cc_final: 0.7817 (t80) REVERT: AI 69 PHE cc_start: 0.8236 (OUTLIER) cc_final: 0.7881 (t80) REVERT: AI 95 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8169 (mmtt) REVERT: AK 95 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.8380 (mmtt) REVERT: AL 69 PHE cc_start: 0.8295 (OUTLIER) cc_final: 0.8034 (t80) REVERT: AL 94 GLU cc_start: 0.8765 (pm20) cc_final: 0.8506 (pm20) REVERT: AL 95 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8460 (mmtt) REVERT: AN 5 THR cc_start: 0.7652 (p) cc_final: 0.7271 (t) REVERT: AP 69 PHE cc_start: 0.8339 (OUTLIER) cc_final: 0.7987 (t80) REVERT: AP 83 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8788 (mp) REVERT: AQ 69 PHE cc_start: 0.8357 (OUTLIER) cc_final: 0.7766 (t80) REVERT: AR 69 PHE cc_start: 0.8289 (OUTLIER) cc_final: 0.8024 (t80) REVERT: AU 69 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.8063 (t80) REVERT: AU 83 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8908 (mp) REVERT: AV 69 PHE cc_start: 0.8112 (OUTLIER) cc_final: 0.7734 (t80) REVERT: AW 31 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8838 (mm) REVERT: AZ 62 MET cc_start: 0.8345 (mmm) cc_final: 0.7869 (mmm) REVERT: AZ 69 PHE cc_start: 0.8195 (OUTLIER) cc_final: 0.7875 (t80) REVERT: A0 69 PHE cc_start: 0.8152 (OUTLIER) cc_final: 0.7249 (t80) REVERT: A1 62 MET cc_start: 0.8422 (mmm) cc_final: 0.8101 (mmm) REVERT: A1 69 PHE cc_start: 0.7978 (OUTLIER) cc_final: 0.6835 (t80) REVERT: A3 69 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7848 (t80) REVERT: A3 93 MET cc_start: 0.8860 (tpp) cc_final: 0.8475 (tpp) REVERT: A5 44 ASN cc_start: 0.8697 (m-40) cc_final: 0.8438 (p0) REVERT: A5 69 PHE cc_start: 0.8274 (OUTLIER) cc_final: 0.7852 (m-80) REVERT: A8 69 PHE cc_start: 0.8300 (OUTLIER) cc_final: 0.7774 (t80) REVERT: A9 44 ASN cc_start: 0.8704 (m-40) cc_final: 0.8483 (p0) REVERT: BA 44 ASN cc_start: 0.8588 (m-40) cc_final: 0.8318 (p0) REVERT: BA 69 PHE cc_start: 0.8177 (OUTLIER) cc_final: 0.7889 (t80) REVERT: BD 44 ASN cc_start: 0.8579 (m-40) cc_final: 0.8350 (p0) REVERT: BF 69 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7911 (t80) REVERT: BG 69 PHE cc_start: 0.8428 (OUTLIER) cc_final: 0.7947 (t80) REVERT: BI 44 ASN cc_start: 0.9006 (p0) cc_final: 0.8626 (p0) REVERT: BI 69 PHE cc_start: 0.8402 (OUTLIER) cc_final: 0.7935 (t80) REVERT: BJ 44 ASN cc_start: 0.8186 (t0) cc_final: 0.7893 (p0) REVERT: BK 69 PHE cc_start: 0.8398 (OUTLIER) cc_final: 0.8121 (t80) REVERT: BL 69 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.7838 (t80) REVERT: BM 69 PHE cc_start: 0.8345 (OUTLIER) cc_final: 0.8121 (t80) REVERT: BN 44 ASN cc_start: 0.9028 (p0) cc_final: 0.8604 (p0) REVERT: BN 69 PHE cc_start: 0.8404 (OUTLIER) cc_final: 0.8047 (t80) REVERT: BO 69 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.8136 (t80) REVERT: BP 44 ASN cc_start: 0.9041 (p0) cc_final: 0.8586 (p0) REVERT: BQ 44 ASN cc_start: 0.8947 (p0) cc_final: 0.8507 (p0) REVERT: BR 44 ASN cc_start: 0.9085 (p0) cc_final: 0.8790 (p0) REVERT: BR 69 PHE cc_start: 0.8448 (OUTLIER) cc_final: 0.8200 (t80) REVERT: BS 44 ASN cc_start: 0.8987 (p0) cc_final: 0.8554 (p0) REVERT: BS 69 PHE cc_start: 0.8327 (OUTLIER) cc_final: 0.8122 (t80) REVERT: BT 69 PHE cc_start: 0.8172 (OUTLIER) cc_final: 0.7506 (t80) REVERT: BU 69 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.8123 (t80) REVERT: BX 44 ASN cc_start: 0.8924 (p0) cc_final: 0.8653 (p0) REVERT: BX 69 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.8030 (t80) REVERT: BX 95 LYS cc_start: 0.9045 (tptt) cc_final: 0.8735 (mmtm) REVERT: BY 69 PHE cc_start: 0.8509 (OUTLIER) cc_final: 0.7913 (t80) REVERT: B0 62 MET cc_start: 0.8256 (mtp) cc_final: 0.7863 (mtm) REVERT: B0 69 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.8133 (t80) REVERT: B0 95 LYS cc_start: 0.8840 (mmtt) cc_final: 0.8552 (mmtt) REVERT: B1 93 MET cc_start: 0.8473 (tpp) cc_final: 0.8195 (mtp) REVERT: B2 69 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8080 (t80) REVERT: B4 44 ASN cc_start: 0.9014 (p0) cc_final: 0.8733 (p0) REVERT: B5 31 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8826 (mm) REVERT: B5 69 PHE cc_start: 0.8282 (OUTLIER) cc_final: 0.8012 (m-80) REVERT: B7 69 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.8036 (t80) REVERT: B7 95 LYS cc_start: 0.9121 (tptt) cc_final: 0.8905 (tptt) REVERT: B8 62 MET cc_start: 0.8617 (mmp) cc_final: 0.8336 (mmm) REVERT: B9 69 PHE cc_start: 0.8225 (OUTLIER) cc_final: 0.7756 (t80) REVERT: B9 95 LYS cc_start: 0.9296 (tptt) cc_final: 0.9019 (tptt) REVERT: CB 38 THR cc_start: 0.8483 (OUTLIER) cc_final: 0.8154 (p) REVERT: CB 69 PHE cc_start: 0.8322 (OUTLIER) cc_final: 0.7996 (t80) REVERT: CD 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.8023 (t80) REVERT: CE 69 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.8073 (t80) REVERT: CE 93 MET cc_start: 0.8417 (OUTLIER) cc_final: 0.7929 (mpp) REVERT: CJ 69 PHE cc_start: 0.8303 (OUTLIER) cc_final: 0.7995 (t80) REVERT: CL 69 PHE cc_start: 0.8381 (OUTLIER) cc_final: 0.8024 (t80) REVERT: CM 44 ASN cc_start: 0.8944 (p0) cc_final: 0.8714 (p0) REVERT: CM 93 MET cc_start: 0.8738 (tpp) cc_final: 0.8488 (mpp) REVERT: CN 69 PHE cc_start: 0.8526 (OUTLIER) cc_final: 0.8296 (t80) REVERT: CO 69 PHE cc_start: 0.8354 (OUTLIER) cc_final: 0.8064 (t80) REVERT: CP 44 ASN cc_start: 0.8810 (p0) cc_final: 0.8598 (p0) REVERT: CP 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.7761 (t80) REVERT: CP 95 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8741 (tppt) REVERT: CQ 44 ASN cc_start: 0.8902 (p0) cc_final: 0.8700 (p0) REVERT: CQ 69 PHE cc_start: 0.8344 (OUTLIER) cc_final: 0.8065 (t80) REVERT: CQ 93 MET cc_start: 0.8368 (tpp) cc_final: 0.8103 (mpp) REVERT: CR 69 PHE cc_start: 0.8333 (OUTLIER) cc_final: 0.8060 (t80) REVERT: CT 44 ASN cc_start: 0.8941 (p0) cc_final: 0.8701 (p0) REVERT: CT 69 PHE cc_start: 0.8391 (OUTLIER) cc_final: 0.8020 (t80) REVERT: CU 69 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.7208 (t80) REVERT: CW 44 ASN cc_start: 0.8905 (p0) cc_final: 0.8624 (p0) REVERT: CW 69 PHE cc_start: 0.8421 (OUTLIER) cc_final: 0.8191 (t80) REVERT: CW 93 MET cc_start: 0.8584 (tpp) cc_final: 0.8340 (tpp) REVERT: CX 62 MET cc_start: 0.8365 (mmm) cc_final: 0.8069 (mmt) REVERT: CY 69 PHE cc_start: 0.8373 (OUTLIER) cc_final: 0.8082 (t80) REVERT: CZ 31 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8885 (mm) REVERT: C2 62 MET cc_start: 0.8458 (mmp) cc_final: 0.8051 (mmm) REVERT: C4 44 ASN cc_start: 0.8958 (p0) cc_final: 0.8639 (p0) REVERT: C4 69 PHE cc_start: 0.8398 (OUTLIER) cc_final: 0.7413 (t80) REVERT: C5 44 ASN cc_start: 0.8662 (p0) cc_final: 0.8388 (p0) REVERT: C5 69 PHE cc_start: 0.8231 (OUTLIER) cc_final: 0.7983 (t80) REVERT: C6 44 ASN cc_start: 0.8867 (p0) cc_final: 0.8608 (p0) REVERT: C8 69 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7656 (t80) REVERT: DA 62 MET cc_start: 0.8687 (mmp) cc_final: 0.8395 (mmt) REVERT: DC 69 PHE cc_start: 0.8086 (OUTLIER) cc_final: 0.6806 (t80) REVERT: DC 73 TYR cc_start: 0.8401 (m-10) cc_final: 0.6970 (m-10) REVERT: DD 69 PHE cc_start: 0.8125 (OUTLIER) cc_final: 0.7849 (t80) REVERT: DG 69 PHE cc_start: 0.8294 (OUTLIER) cc_final: 0.7339 (t80) REVERT: DK 44 ASN cc_start: 0.8007 (t0) cc_final: 0.7561 (p0) REVERT: DM 44 ASN cc_start: 0.8122 (t0) cc_final: 0.7855 (p0) REVERT: DN 44 ASN cc_start: 0.8228 (t0) cc_final: 0.7589 (p0) REVERT: DR 69 PHE cc_start: 0.8264 (OUTLIER) cc_final: 0.7820 (t80) REVERT: DS 44 ASN cc_start: 0.7908 (t0) cc_final: 0.7439 (p0) REVERT: DS 69 PHE cc_start: 0.8270 (OUTLIER) cc_final: 0.7115 (t80) REVERT: DT 44 ASN cc_start: 0.8027 (t0) cc_final: 0.7764 (p0) REVERT: DV 44 ASN cc_start: 0.8087 (t0) cc_final: 0.7451 (p0) REVERT: DW 44 ASN cc_start: 0.8010 (t0) cc_final: 0.7487 (p0) REVERT: DX 69 PHE cc_start: 0.8442 (OUTLIER) cc_final: 0.8114 (t80) REVERT: DY 44 ASN cc_start: 0.8153 (t0) cc_final: 0.7702 (p0) REVERT: DY 69 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.7633 (t80) REVERT: D0 44 ASN cc_start: 0.8092 (t0) cc_final: 0.7654 (p0) REVERT: D0 95 LYS cc_start: 0.8887 (OUTLIER) cc_final: 0.8663 (tppt) REVERT: D1 44 ASN cc_start: 0.8048 (t0) cc_final: 0.7819 (p0) REVERT: D1 69 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8275 (t80) REVERT: D2 95 LYS cc_start: 0.8933 (tptt) cc_final: 0.8645 (tppt) outliers start: 379 outliers final: 223 residues processed: 2859 average time/residue: 1.0783 time to fit residues: 5542.3761 Evaluate side-chains 2915 residues out of total 15000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 2584 time to evaluate : 11.489 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 69 PHE Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain D residue 69 PHE Chi-restraints excluded: chain D residue 78 VAL Chi-restraints excluded: chain E residue 78 VAL Chi-restraints excluded: chain F residue 69 PHE Chi-restraints excluded: chain G residue 69 PHE Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 69 PHE Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain J residue 69 PHE Chi-restraints excluded: chain K residue 69 PHE Chi-restraints excluded: chain K residue 83 LEU Chi-restraints excluded: chain L residue 69 PHE Chi-restraints excluded: chain M residue 18 LEU Chi-restraints excluded: chain M residue 69 PHE Chi-restraints excluded: chain N residue 5 THR Chi-restraints excluded: chain O residue 18 LEU Chi-restraints excluded: chain O residue 69 PHE Chi-restraints excluded: chain P residue 18 LEU Chi-restraints excluded: chain P residue 68 PHE Chi-restraints excluded: chain P residue 69 PHE Chi-restraints excluded: chain Q residue 73 TYR Chi-restraints excluded: chain R residue 18 LEU Chi-restraints excluded: chain R residue 69 PHE Chi-restraints excluded: chain S residue 69 PHE Chi-restraints excluded: chain T residue 18 LEU Chi-restraints excluded: chain T residue 69 PHE Chi-restraints excluded: chain U residue 18 LEU Chi-restraints excluded: chain U residue 44 ASN Chi-restraints excluded: chain U residue 68 PHE Chi-restraints excluded: chain U residue 69 PHE Chi-restraints excluded: chain V residue 69 PHE Chi-restraints excluded: chain W residue 18 LEU Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain Y residue 5 THR Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 69 PHE Chi-restraints excluded: chain Z residue 5 THR Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 69 PHE Chi-restraints excluded: chain 0 residue 44 ASN Chi-restraints excluded: chain 1 residue 69 PHE Chi-restraints excluded: chain 2 residue 44 ASN Chi-restraints excluded: chain 2 residue 69 PHE Chi-restraints excluded: chain 3 residue 18 LEU Chi-restraints excluded: chain 3 residue 44 ASN Chi-restraints excluded: chain 3 residue 69 PHE Chi-restraints excluded: chain 4 residue 44 ASN Chi-restraints excluded: chain 4 residue 69 PHE Chi-restraints excluded: chain 5 residue 44 ASN Chi-restraints excluded: chain 5 residue 69 PHE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 6 residue 69 PHE Chi-restraints excluded: chain 7 residue 44 ASN Chi-restraints excluded: chain 8 residue 18 LEU Chi-restraints excluded: chain 8 residue 69 PHE Chi-restraints excluded: chain 9 residue 44 ASN Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 18 LEU Chi-restraints excluded: chain a residue 69 PHE Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 69 PHE Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 69 PHE Chi-restraints excluded: chain d residue 18 LEU Chi-restraints excluded: chain e residue 44 ASN Chi-restraints excluded: chain f residue 68 PHE Chi-restraints excluded: chain g residue 44 ASN Chi-restraints excluded: chain h residue 69 PHE Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 44 ASN Chi-restraints excluded: chain i residue 69 PHE Chi-restraints excluded: chain j residue 44 ASN Chi-restraints excluded: chain j residue 69 PHE Chi-restraints excluded: chain k residue 18 LEU Chi-restraints excluded: chain k residue 68 PHE Chi-restraints excluded: chain k residue 69 PHE Chi-restraints excluded: chain l residue 44 ASN Chi-restraints excluded: chain l residue 69 PHE Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 69 PHE Chi-restraints excluded: chain o residue 69 PHE Chi-restraints excluded: chain p residue 69 PHE Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 69 PHE Chi-restraints excluded: chain r residue 69 PHE Chi-restraints excluded: chain s residue 44 ASN Chi-restraints excluded: chain s residue 91 ILE Chi-restraints excluded: chain s residue 95 LYS Chi-restraints excluded: chain t residue 69 PHE Chi-restraints excluded: chain u residue 69 PHE Chi-restraints excluded: chain v residue 69 PHE Chi-restraints excluded: chain w residue 69 PHE Chi-restraints excluded: chain y residue 69 PHE Chi-restraints excluded: chain z residue 69 PHE Chi-restraints excluded: chain AA residue 69 PHE Chi-restraints excluded: chain AB residue 69 PHE Chi-restraints excluded: chain AC residue 44 ASN Chi-restraints excluded: chain AC residue 69 PHE Chi-restraints excluded: chain AD residue 69 PHE Chi-restraints excluded: chain AE residue 69 PHE Chi-restraints excluded: chain AF residue 5 THR Chi-restraints excluded: chain AF residue 18 LEU Chi-restraints excluded: chain AF residue 69 PHE Chi-restraints excluded: chain AG residue 69 PHE Chi-restraints excluded: chain AH residue 69 PHE Chi-restraints excluded: chain AI residue 18 LEU Chi-restraints excluded: chain AI residue 69 PHE Chi-restraints excluded: chain AI residue 95 LYS Chi-restraints excluded: chain AJ residue 38 THR Chi-restraints excluded: chain AK residue 69 PHE Chi-restraints excluded: chain AK residue 95 LYS Chi-restraints excluded: chain AL residue 69 PHE Chi-restraints excluded: chain AN residue 94 GLU Chi-restraints excluded: chain AO residue 5 THR Chi-restraints excluded: chain AO residue 69 PHE Chi-restraints excluded: chain AP residue 18 LEU Chi-restraints excluded: chain AP residue 69 PHE Chi-restraints excluded: chain AP residue 83 LEU Chi-restraints excluded: chain AP residue 94 GLU Chi-restraints excluded: chain AQ residue 69 PHE Chi-restraints excluded: chain AQ residue 83 LEU Chi-restraints excluded: chain AR residue 31 LEU Chi-restraints excluded: chain AR residue 69 PHE Chi-restraints excluded: chain AU residue 18 LEU Chi-restraints excluded: chain AU residue 69 PHE Chi-restraints excluded: chain AU residue 83 LEU Chi-restraints excluded: chain AV residue 69 PHE Chi-restraints excluded: chain AW residue 31 LEU Chi-restraints excluded: chain AW residue 95 LYS Chi-restraints excluded: chain AZ residue 69 PHE Chi-restraints excluded: chain A0 residue 69 PHE Chi-restraints excluded: chain A1 residue 69 PHE Chi-restraints excluded: chain A1 residue 94 GLU Chi-restraints excluded: chain A2 residue 94 GLU Chi-restraints excluded: chain A3 residue 69 PHE Chi-restraints excluded: chain A4 residue 69 PHE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A5 residue 69 PHE Chi-restraints excluded: chain A6 residue 68 PHE Chi-restraints excluded: chain A6 residue 95 LYS Chi-restraints excluded: chain A7 residue 38 THR Chi-restraints excluded: chain A7 residue 69 PHE Chi-restraints excluded: chain A7 residue 95 LYS Chi-restraints excluded: chain A8 residue 40 SER Chi-restraints excluded: chain A8 residue 68 PHE Chi-restraints excluded: chain A8 residue 69 PHE Chi-restraints excluded: chain A9 residue 69 PHE Chi-restraints excluded: chain BA residue 69 PHE Chi-restraints excluded: chain BB residue 31 LEU Chi-restraints excluded: chain BB residue 38 THR Chi-restraints excluded: chain BB residue 69 PHE Chi-restraints excluded: chain A residue 69 PHE Chi-restraints excluded: chain BE residue 38 THR Chi-restraints excluded: chain BE residue 68 PHE Chi-restraints excluded: chain BF residue 38 THR Chi-restraints excluded: chain BF residue 69 PHE Chi-restraints excluded: chain BG residue 38 THR Chi-restraints excluded: chain BG residue 69 PHE Chi-restraints excluded: chain BH residue 18 LEU Chi-restraints excluded: chain BH residue 69 PHE Chi-restraints excluded: chain BH residue 94 GLU Chi-restraints excluded: chain BI residue 38 THR Chi-restraints excluded: chain BI residue 69 PHE Chi-restraints excluded: chain BJ residue 38 THR Chi-restraints excluded: chain BK residue 69 PHE Chi-restraints excluded: chain BL residue 69 PHE Chi-restraints excluded: chain BM residue 69 PHE Chi-restraints excluded: chain BM residue 95 LYS Chi-restraints excluded: chain BN residue 69 PHE Chi-restraints excluded: chain BO residue 18 LEU Chi-restraints excluded: chain BO residue 69 PHE Chi-restraints excluded: chain BP residue 69 PHE Chi-restraints excluded: chain BQ residue 69 PHE Chi-restraints excluded: chain BR residue 69 PHE Chi-restraints excluded: chain BS residue 69 PHE Chi-restraints excluded: chain BT residue 69 PHE Chi-restraints excluded: chain BU residue 44 ASN Chi-restraints excluded: chain BU residue 69 PHE Chi-restraints excluded: chain BV residue 69 PHE Chi-restraints excluded: chain BV residue 93 MET Chi-restraints excluded: chain BW residue 69 PHE Chi-restraints excluded: chain BW residue 94 GLU Chi-restraints excluded: chain BX residue 69 PHE Chi-restraints excluded: chain BX residue 94 GLU Chi-restraints excluded: chain BY residue 38 THR Chi-restraints excluded: chain BY residue 69 PHE Chi-restraints excluded: chain BZ residue 38 THR Chi-restraints excluded: chain B0 residue 26 LEU Chi-restraints excluded: chain B0 residue 69 PHE Chi-restraints excluded: chain B1 residue 38 THR Chi-restraints excluded: chain B1 residue 69 PHE Chi-restraints excluded: chain B2 residue 38 THR Chi-restraints excluded: chain B2 residue 69 PHE Chi-restraints excluded: chain B3 residue 69 PHE Chi-restraints excluded: chain B5 residue 31 LEU Chi-restraints excluded: chain B5 residue 44 ASN Chi-restraints excluded: chain B5 residue 69 PHE Chi-restraints excluded: chain B6 residue 38 THR Chi-restraints excluded: chain B6 residue 69 PHE Chi-restraints excluded: chain B6 residue 94 GLU Chi-restraints excluded: chain B7 residue 44 ASN Chi-restraints excluded: chain B7 residue 69 PHE Chi-restraints excluded: chain B8 residue 38 THR Chi-restraints excluded: chain B8 residue 44 ASN Chi-restraints excluded: chain B8 residue 94 GLU Chi-restraints excluded: chain B9 residue 69 PHE Chi-restraints excluded: chain CA residue 38 THR Chi-restraints excluded: chain CA residue 94 GLU Chi-restraints excluded: chain CB residue 38 THR Chi-restraints excluded: chain CB residue 69 PHE Chi-restraints excluded: chain CB residue 94 GLU Chi-restraints excluded: chain CC residue 38 THR Chi-restraints excluded: chain CD residue 38 THR Chi-restraints excluded: chain CD residue 69 PHE Chi-restraints excluded: chain CE residue 38 THR Chi-restraints excluded: chain CE residue 69 PHE Chi-restraints excluded: chain CE residue 93 MET Chi-restraints excluded: chain CF residue 38 THR Chi-restraints excluded: chain CF residue 44 ASN Chi-restraints excluded: chain CG residue 38 THR Chi-restraints excluded: chain CG residue 69 PHE Chi-restraints excluded: chain CH residue 38 THR Chi-restraints excluded: chain CH residue 69 PHE Chi-restraints excluded: chain CI residue 18 LEU Chi-restraints excluded: chain CI residue 38 THR Chi-restraints excluded: chain CJ residue 18 LEU Chi-restraints excluded: chain CJ residue 69 PHE Chi-restraints excluded: chain CK residue 18 LEU Chi-restraints excluded: chain CK residue 38 THR Chi-restraints excluded: chain CK residue 69 PHE Chi-restraints excluded: chain CL residue 18 LEU Chi-restraints excluded: chain CL residue 44 ASN Chi-restraints excluded: chain CL residue 69 PHE Chi-restraints excluded: chain CL residue 93 MET Chi-restraints excluded: chain CN residue 69 PHE Chi-restraints excluded: chain CN residue 93 MET Chi-restraints excluded: chain CO residue 69 PHE Chi-restraints excluded: chain CP residue 38 THR Chi-restraints excluded: chain CP residue 69 PHE Chi-restraints excluded: chain CP residue 95 LYS Chi-restraints excluded: chain CQ residue 18 LEU Chi-restraints excluded: chain CQ residue 38 THR Chi-restraints excluded: chain CQ residue 69 PHE Chi-restraints excluded: chain CR residue 38 THR Chi-restraints excluded: chain CR residue 69 PHE Chi-restraints excluded: chain CS residue 18 LEU Chi-restraints excluded: chain CS residue 40 SER Chi-restraints excluded: chain CT residue 38 THR Chi-restraints excluded: chain CT residue 69 PHE Chi-restraints excluded: chain CU residue 69 PHE Chi-restraints excluded: chain CV residue 18 LEU Chi-restraints excluded: chain CV residue 38 THR Chi-restraints excluded: chain CV residue 68 PHE Chi-restraints excluded: chain CV residue 93 MET Chi-restraints excluded: chain CW residue 38 THR Chi-restraints excluded: chain CW residue 69 PHE Chi-restraints excluded: chain CX residue 18 LEU Chi-restraints excluded: chain CX residue 69 PHE Chi-restraints excluded: chain CX residue 93 MET Chi-restraints excluded: chain CY residue 38 THR Chi-restraints excluded: chain CY residue 69 PHE Chi-restraints excluded: chain CZ residue 31 LEU Chi-restraints excluded: chain CZ residue 38 THR Chi-restraints excluded: chain CZ residue 93 MET Chi-restraints excluded: chain C0 residue 40 SER Chi-restraints excluded: chain C1 residue 38 THR Chi-restraints excluded: chain C2 residue 18 LEU Chi-restraints excluded: chain C2 residue 40 SER Chi-restraints excluded: chain C3 residue 38 THR Chi-restraints excluded: chain C3 residue 69 PHE Chi-restraints excluded: chain C4 residue 18 LEU Chi-restraints excluded: chain C4 residue 38 THR Chi-restraints excluded: chain C4 residue 69 PHE Chi-restraints excluded: chain C5 residue 69 PHE Chi-restraints excluded: chain C7 residue 38 THR Chi-restraints excluded: chain C8 residue 38 THR Chi-restraints excluded: chain C8 residue 69 PHE Chi-restraints excluded: chain C9 residue 18 LEU Chi-restraints excluded: chain C9 residue 36 THR Chi-restraints excluded: chain C9 residue 69 PHE Chi-restraints excluded: chain DA residue 5 THR Chi-restraints excluded: chain DA residue 40 SER Chi-restraints excluded: chain DA residue 69 PHE Chi-restraints excluded: chain DB residue 5 THR Chi-restraints excluded: chain DC residue 5 THR Chi-restraints excluded: chain DC residue 69 PHE Chi-restraints excluded: chain DC residue 95 LYS Chi-restraints excluded: chain DD residue 69 PHE Chi-restraints excluded: chain DE residue 5 THR Chi-restraints excluded: chain DF residue 5 THR Chi-restraints excluded: chain DF residue 36 THR Chi-restraints excluded: chain DF residue 38 THR Chi-restraints excluded: chain DF residue 69 PHE Chi-restraints excluded: chain DF residue 95 LYS Chi-restraints excluded: chain DG residue 5 THR Chi-restraints excluded: chain DG residue 69 PHE Chi-restraints excluded: chain DH residue 5 THR Chi-restraints excluded: chain DH residue 69 PHE Chi-restraints excluded: chain DI residue 5 THR Chi-restraints excluded: chain DJ residue 26 LEU Chi-restraints excluded: chain DJ residue 36 THR Chi-restraints excluded: chain DK residue 5 THR Chi-restraints excluded: chain DL residue 95 LYS Chi-restraints excluded: chain DM residue 5 THR Chi-restraints excluded: chain DM residue 36 THR Chi-restraints excluded: chain DN residue 36 THR Chi-restraints excluded: chain DO residue 5 THR Chi-restraints excluded: chain DO residue 69 PHE Chi-restraints excluded: chain DQ residue 5 THR Chi-restraints excluded: chain DR residue 69 PHE Chi-restraints excluded: chain DS residue 69 PHE Chi-restraints excluded: chain DT residue 27 SER Chi-restraints excluded: chain DT residue 95 LYS Chi-restraints excluded: chain DU residue 5 THR Chi-restraints excluded: chain DU residue 38 THR Chi-restraints excluded: chain DU residue 69 PHE Chi-restraints excluded: chain DW residue 38 THR Chi-restraints excluded: chain DW residue 69 PHE Chi-restraints excluded: chain DX residue 5 THR Chi-restraints excluded: chain DX residue 69 PHE Chi-restraints excluded: chain DY residue 5 THR Chi-restraints excluded: chain DY residue 69 PHE Chi-restraints excluded: chain D0 residue 5 THR Chi-restraints excluded: chain D0 residue 93 MET Chi-restraints excluded: chain D0 residue 95 LYS Chi-restraints excluded: chain D1 residue 69 PHE Chi-restraints excluded: chain D2 residue 93 MET Chi-restraints excluded: chain D3 residue 93 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.7980 chunk 1134 optimal weight: 10.0000 chunk 1521 optimal weight: 5.9990 chunk 437 optimal weight: 2.9990 chunk 1316 optimal weight: 0.7980 chunk 210 optimal weight: 4.9990 chunk 396 optimal weight: 6.9990 chunk 1430 optimal weight: 4.9990 chunk 598 optimal weight: 9.9990 chunk 1468 optimal weight: 3.9990 chunk 181 optimal weight: 4.9990 overall best weight: 2.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 HIS 1 56 HIS 2 56 HIS 3 56 HIS 5 56 HIS f 56 HIS AU 44 ASN AZ 44 ASN A0 44 ASN A1 44 ASN A2 44 ASN A3 44 ASN A6 44 ASN A7 44 ASN A8 44 ASN A 44 ASN BH 44 ASN BM 44 ASN B5 44 ASN C3 44 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.068244 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2868 r_free = 0.2868 target = 0.053318 restraints weight = 441163.596| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.055003 restraints weight = 269781.389| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.056164 restraints weight = 196842.409| |-----------------------------------------------------------------------------| r_work (final): 0.2942 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.3286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 140200 Z= 0.297 Angle : 0.749 13.965 191800 Z= 0.369 Chirality : 0.044 0.270 25200 Planarity : 0.006 0.050 23000 Dihedral : 3.955 23.494 19000 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.27 % Favored : 94.68 % Rotamer: Outliers : 2.40 % Allowed : 24.62 % Favored : 72.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.38 (0.06), residues: 18400 helix: 3.26 (0.04), residues: 15800 sheet: None (None), residues: 0 loop : -5.15 (0.07), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HISB5 56 PHE 0.027 0.002 PHEAS 34 TYR 0.018 0.001 TYR A 73 =============================================================================== Job complete usr+sys time: 67844.83 seconds wall clock time: 1166 minutes 48.23 seconds (70008.23 seconds total)