Starting phenix.real_space_refine on Wed Mar 20 07:45:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7a4f_11631/03_2024/7a4f_11631.pdb" } resolution = 3.5 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- 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= -0.000 sd= 1.000 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 360 5.16 5 C 89508 2.51 5 N 25140 2.21 5 O 26424 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA GLU 69": "OE1" <-> "OE2" Residue "AA GLU 92": "OE1" <-> "OE2" Residue "AA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 134": "NH1" <-> "NH2" Residue "AA GLU 171": "OE1" <-> "OE2" Residue "AA ARG 181": "NH1" <-> "NH2" Residue "AB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 69": "OE1" <-> "OE2" Residue "AB GLU 73": "OE1" <-> "OE2" Residue "AB GLU 92": "OE1" <-> "OE2" Residue "AB GLU 171": "OE1" <-> "OE2" Residue "AC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 92": "OE1" <-> "OE2" Residue "AC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 171": "OE1" <-> "OE2" Residue "AC ARG 181": "NH1" <-> "NH2" Residue "AD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 92": "OE1" <-> "OE2" Residue "AE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE GLU 92": "OE1" <-> "OE2" Residue "AE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE ARG 153": "NH1" <-> "NH2" Residue "AE ARG 165": "NH1" <-> "NH2" Residue "AE GLU 171": "OE1" <-> "OE2" Residue "AF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 92": "OE1" <-> "OE2" Residue "AF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF GLU 124": "OE1" <-> "OE2" Residue "AF GLU 171": "OE1" <-> "OE2" Residue "AG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG GLU 92": "OE1" <-> "OE2" Residue "AG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG GLU 124": "OE1" <-> "OE2" Residue "AG ARG 196": "NH1" <-> "NH2" Residue "AH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH GLU 92": "OE1" <-> "OE2" Residue "AH GLU 171": "OE1" <-> "OE2" Residue "AI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI GLU 92": "OE1" <-> "OE2" Residue "AI GLU 171": "OE1" <-> "OE2" Residue "AJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ GLU 92": "OE1" <-> "OE2" Residue "AJ GLU 171": "OE1" <-> "OE2" Residue "BA GLU 69": "OE1" <-> "OE2" Residue "BA GLU 92": "OE1" <-> "OE2" Residue "BA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA ARG 134": "NH1" <-> "NH2" Residue "BA GLU 171": "OE1" <-> "OE2" Residue "BA ARG 181": "NH1" <-> "NH2" Residue "BB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB GLU 69": "OE1" <-> "OE2" Residue "BB GLU 73": "OE1" <-> "OE2" Residue "BB GLU 92": "OE1" <-> "OE2" Residue "BB GLU 171": "OE1" <-> "OE2" Residue "BC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC GLU 92": "OE1" <-> "OE2" Residue "BC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC GLU 171": "OE1" <-> "OE2" Residue "BC ARG 181": "NH1" <-> "NH2" Residue "BD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD GLU 92": "OE1" <-> "OE2" Residue "BE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE GLU 92": "OE1" <-> "OE2" Residue "BE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE ARG 153": "NH1" <-> "NH2" Residue "BE ARG 165": "NH1" <-> "NH2" Residue "BE GLU 171": "OE1" <-> "OE2" Residue "BF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF GLU 92": "OE1" <-> "OE2" Residue "BF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF GLU 124": "OE1" <-> "OE2" Residue "BF GLU 171": "OE1" <-> "OE2" Residue "BG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG GLU 92": "OE1" <-> "OE2" Residue "BG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG GLU 124": "OE1" <-> "OE2" Residue "BG ARG 196": "NH1" <-> "NH2" Residue "BH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH GLU 92": "OE1" <-> "OE2" Residue "BH GLU 171": "OE1" <-> "OE2" Residue "BI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI GLU 92": "OE1" <-> "OE2" Residue "BI GLU 171": "OE1" <-> "OE2" Residue "BJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ GLU 92": "OE1" <-> "OE2" Residue "BJ GLU 171": "OE1" <-> "OE2" Residue "CA GLU 69": "OE1" <-> "OE2" Residue "CA GLU 92": "OE1" <-> "OE2" Residue "CA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA ARG 134": "NH1" <-> "NH2" Residue "CA GLU 171": "OE1" <-> "OE2" Residue "CA ARG 181": "NH1" <-> "NH2" Residue "CB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB GLU 69": "OE1" <-> "OE2" Residue "CB GLU 73": "OE1" <-> "OE2" Residue "CB GLU 92": "OE1" <-> "OE2" Residue "CB GLU 171": "OE1" <-> "OE2" Residue "CC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC GLU 92": "OE1" <-> "OE2" Residue "CC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC GLU 171": "OE1" <-> "OE2" Residue "CC ARG 181": "NH1" <-> "NH2" Residue "CD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD GLU 92": "OE1" <-> "OE2" Residue "CE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE GLU 92": "OE1" <-> "OE2" Residue "CE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE ARG 153": "NH1" <-> "NH2" Residue "CE ARG 165": "NH1" <-> "NH2" Residue "CE GLU 171": "OE1" <-> "OE2" Residue "CF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF GLU 92": "OE1" <-> "OE2" Residue "CF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF GLU 124": "OE1" <-> "OE2" Residue "CF GLU 171": "OE1" <-> "OE2" Residue "CG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG GLU 92": "OE1" <-> "OE2" Residue "CG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG GLU 124": "OE1" <-> "OE2" Residue "CG ARG 196": "NH1" <-> "NH2" Residue "CH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH GLU 92": "OE1" <-> "OE2" Residue "CH GLU 171": "OE1" <-> "OE2" Residue "CI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI GLU 92": "OE1" <-> "OE2" Residue "CI GLU 171": "OE1" <-> "OE2" Residue "CJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ GLU 92": "OE1" <-> "OE2" Residue "CJ GLU 171": "OE1" <-> "OE2" Residue "DA GLU 69": "OE1" <-> "OE2" Residue "DA GLU 92": "OE1" <-> "OE2" Residue "DA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA ARG 134": "NH1" <-> "NH2" Residue "DA GLU 171": "OE1" <-> "OE2" Residue "DA ARG 181": "NH1" <-> "NH2" Residue "DB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB GLU 69": "OE1" <-> "OE2" Residue "DB GLU 73": "OE1" <-> "OE2" Residue "DB GLU 92": "OE1" <-> "OE2" Residue "DB GLU 171": "OE1" <-> "OE2" Residue "DC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC GLU 92": "OE1" <-> "OE2" Residue "DC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC GLU 171": "OE1" <-> "OE2" Residue "DC ARG 181": "NH1" <-> "NH2" Residue "DD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD GLU 92": "OE1" <-> "OE2" Residue "DE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE GLU 92": "OE1" <-> "OE2" Residue "DE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE ARG 153": "NH1" <-> "NH2" Residue "DE ARG 165": "NH1" <-> "NH2" Residue "DE GLU 171": "OE1" <-> "OE2" Residue "DF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF GLU 92": "OE1" <-> "OE2" Residue "DF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF GLU 124": "OE1" <-> "OE2" Residue "DF GLU 171": "OE1" <-> "OE2" Residue "DG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG GLU 92": "OE1" <-> "OE2" Residue "DG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG GLU 124": "OE1" <-> "OE2" Residue "DG ARG 196": "NH1" <-> "NH2" Residue "DH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH GLU 92": "OE1" <-> "OE2" Residue "DH GLU 171": "OE1" <-> "OE2" Residue "DI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI GLU 92": "OE1" <-> "OE2" Residue "DI GLU 171": "OE1" <-> "OE2" Residue "DJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ GLU 92": "OE1" <-> "OE2" Residue "DJ GLU 171": "OE1" <-> "OE2" Residue "EA GLU 69": "OE1" <-> "OE2" Residue "EA GLU 92": "OE1" <-> "OE2" Residue "EA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA ARG 134": "NH1" <-> "NH2" Residue "EA GLU 171": "OE1" <-> "OE2" Residue "EA ARG 181": "NH1" <-> "NH2" Residue "EB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB GLU 69": "OE1" <-> "OE2" Residue "EB GLU 73": "OE1" <-> "OE2" Residue "EB GLU 92": "OE1" <-> "OE2" Residue "EB GLU 171": "OE1" <-> "OE2" Residue "EC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC GLU 92": "OE1" <-> "OE2" Residue "EC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC GLU 171": "OE1" <-> "OE2" Residue "EC ARG 181": "NH1" <-> "NH2" Residue "ED PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ED TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ED PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ED GLU 92": "OE1" <-> "OE2" Residue "EE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE GLU 92": "OE1" <-> "OE2" Residue "EE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE ARG 153": "NH1" <-> "NH2" Residue "EE ARG 165": "NH1" <-> "NH2" Residue "EE GLU 171": "OE1" <-> "OE2" Residue "EF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EF GLU 92": "OE1" <-> "OE2" Residue "EF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EF GLU 124": "OE1" <-> "OE2" Residue "EF GLU 171": "OE1" <-> "OE2" Residue "EG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EG GLU 92": "OE1" <-> "OE2" Residue "EG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EG GLU 124": "OE1" <-> "OE2" Residue "EG ARG 196": "NH1" <-> "NH2" Residue "EH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EH GLU 92": "OE1" <-> "OE2" Residue "EH GLU 171": "OE1" <-> "OE2" Residue "EI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EI GLU 92": "OE1" <-> "OE2" Residue "EI GLU 171": "OE1" <-> "OE2" Residue "EJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EJ GLU 92": "OE1" <-> "OE2" Residue "EJ GLU 171": "OE1" <-> "OE2" Residue "FA GLU 69": "OE1" <-> "OE2" Residue "FA GLU 92": "OE1" <-> "OE2" Residue "FA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA ARG 134": "NH1" <-> "NH2" Residue "FA GLU 171": "OE1" <-> "OE2" Residue "FA ARG 181": "NH1" <-> "NH2" Residue "FB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB GLU 69": "OE1" <-> "OE2" Residue "FB GLU 73": "OE1" <-> "OE2" Residue "FB GLU 92": "OE1" <-> "OE2" Residue "FB GLU 171": "OE1" <-> "OE2" Residue "FC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC GLU 92": "OE1" <-> "OE2" Residue "FC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC GLU 171": "OE1" <-> "OE2" Residue "FC ARG 181": "NH1" <-> "NH2" Residue "FD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FD GLU 92": "OE1" <-> "OE2" Residue "FE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FE GLU 92": "OE1" <-> "OE2" Residue "FE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FE ARG 153": "NH1" <-> "NH2" Residue "FE ARG 165": "NH1" <-> "NH2" Residue "FE GLU 171": "OE1" <-> "OE2" Residue "FF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF GLU 92": "OE1" <-> "OE2" Residue "FF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF GLU 124": "OE1" <-> "OE2" Residue "FF GLU 171": "OE1" <-> "OE2" Residue "FG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FG GLU 92": "OE1" <-> "OE2" Residue "FG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FG GLU 124": "OE1" <-> "OE2" Residue "FG ARG 196": "NH1" <-> "NH2" Residue "FH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FH GLU 92": "OE1" <-> "OE2" Residue "FH GLU 171": "OE1" <-> "OE2" Residue "FI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FI GLU 92": "OE1" <-> "OE2" Residue "FI GLU 171": "OE1" <-> "OE2" Residue "FJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FJ GLU 92": "OE1" <-> "OE2" Residue "FJ GLU 171": "OE1" <-> "OE2" Residue "GA GLU 69": "OE1" <-> "OE2" Residue "GA GLU 92": "OE1" <-> "OE2" Residue "GA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA ARG 134": "NH1" <-> "NH2" Residue "GA GLU 171": "OE1" <-> "OE2" Residue "GA ARG 181": "NH1" <-> "NH2" Residue "GB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB GLU 69": "OE1" <-> "OE2" Residue "GB GLU 73": "OE1" <-> "OE2" Residue "GB GLU 92": "OE1" <-> "OE2" Residue "GB GLU 171": "OE1" <-> "OE2" Residue "GC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC GLU 92": "OE1" <-> "OE2" Residue "GC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC GLU 171": "OE1" <-> "OE2" Residue "GC ARG 181": "NH1" <-> "NH2" Residue "GD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GD GLU 92": "OE1" <-> "OE2" Residue "GE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GE GLU 92": "OE1" <-> "OE2" Residue "GE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GE ARG 153": "NH1" <-> "NH2" Residue "GE ARG 165": "NH1" <-> "NH2" Residue "GE GLU 171": "OE1" <-> "OE2" Residue "GF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GF GLU 92": "OE1" <-> "OE2" Residue "GF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GF GLU 124": "OE1" <-> "OE2" Residue "GF GLU 171": "OE1" <-> "OE2" Residue "GG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GG GLU 92": "OE1" <-> "OE2" Residue "GG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GG GLU 124": "OE1" <-> "OE2" Residue "GG ARG 196": "NH1" <-> "NH2" Residue "GH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GH GLU 92": "OE1" <-> "OE2" Residue "GH GLU 171": "OE1" <-> "OE2" Residue "GI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GI GLU 92": "OE1" <-> "OE2" Residue "GI GLU 171": "OE1" <-> "OE2" Residue "GJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GJ GLU 92": "OE1" <-> "OE2" Residue "GJ GLU 171": "OE1" <-> "OE2" Residue "HA GLU 69": "OE1" <-> "OE2" Residue "HA GLU 92": "OE1" <-> "OE2" Residue "HA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA ARG 134": "NH1" <-> "NH2" Residue "HA GLU 171": "OE1" <-> "OE2" Residue "HA ARG 181": "NH1" <-> "NH2" Residue "HB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB GLU 69": "OE1" <-> "OE2" Residue "HB GLU 73": "OE1" <-> "OE2" Residue "HB GLU 92": "OE1" <-> "OE2" Residue "HB GLU 171": "OE1" <-> "OE2" Residue "HC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC GLU 92": "OE1" <-> "OE2" Residue "HC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC GLU 171": "OE1" <-> "OE2" Residue "HC ARG 181": "NH1" <-> "NH2" Residue "HD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HD GLU 92": "OE1" <-> "OE2" Residue "HE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HE GLU 92": "OE1" <-> "OE2" Residue "HE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HE ARG 153": "NH1" <-> "NH2" Residue "HE ARG 165": "NH1" <-> "NH2" Residue "HE GLU 171": "OE1" <-> "OE2" Residue "HF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HF GLU 92": "OE1" <-> "OE2" Residue "HF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HF GLU 124": "OE1" <-> "OE2" Residue "HF GLU 171": "OE1" <-> "OE2" Residue "HG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HG GLU 92": "OE1" <-> "OE2" Residue "HG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HG GLU 124": "OE1" <-> "OE2" Residue "HG ARG 196": "NH1" <-> "NH2" Residue "HH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH GLU 92": "OE1" <-> "OE2" Residue "HH GLU 171": "OE1" <-> "OE2" Residue "HI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HI GLU 92": "OE1" <-> "OE2" Residue "HI GLU 171": "OE1" <-> "OE2" Residue "HJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HJ GLU 92": "OE1" <-> "OE2" Residue "HJ GLU 171": "OE1" <-> "OE2" Residue "IA GLU 69": "OE1" <-> "OE2" Residue "IA GLU 92": "OE1" <-> "OE2" Residue "IA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA ARG 134": "NH1" <-> "NH2" Residue "IA GLU 171": "OE1" <-> "OE2" Residue "IA ARG 181": "NH1" <-> "NH2" Residue "IB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB GLU 69": "OE1" <-> "OE2" Residue "IB GLU 73": "OE1" <-> "OE2" Residue "IB GLU 92": "OE1" <-> "OE2" Residue "IB GLU 171": "OE1" <-> "OE2" Residue "IC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC GLU 92": "OE1" <-> "OE2" Residue "IC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC GLU 171": "OE1" <-> "OE2" Residue "IC ARG 181": "NH1" <-> "NH2" Residue "ID PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ID TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ID PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ID GLU 92": "OE1" <-> "OE2" Residue "IE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IE GLU 92": "OE1" <-> "OE2" Residue "IE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IE ARG 153": "NH1" <-> "NH2" Residue "IE ARG 165": "NH1" <-> "NH2" Residue "IE GLU 171": "OE1" <-> "OE2" Residue "IF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IF GLU 92": "OE1" <-> "OE2" Residue "IF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IF GLU 124": "OE1" <-> "OE2" Residue "IF GLU 171": "OE1" <-> "OE2" Residue "IG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IG GLU 92": "OE1" <-> "OE2" Residue "IG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IG GLU 124": "OE1" <-> "OE2" Residue "IG ARG 196": "NH1" <-> "NH2" Residue "IH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IH GLU 92": "OE1" <-> "OE2" Residue "IH GLU 171": "OE1" <-> "OE2" Residue "II PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "II GLU 92": "OE1" <-> "OE2" Residue "II GLU 171": "OE1" <-> "OE2" Residue "IJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IJ GLU 92": "OE1" <-> "OE2" Residue "IJ GLU 171": "OE1" <-> "OE2" Residue "JA GLU 69": "OE1" <-> "OE2" Residue "JA GLU 92": "OE1" <-> "OE2" Residue "JA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA ARG 134": "NH1" <-> "NH2" Residue "JA GLU 171": "OE1" <-> "OE2" Residue "JA ARG 181": "NH1" <-> "NH2" Residue "JB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JB GLU 69": "OE1" <-> "OE2" Residue "JB GLU 73": "OE1" <-> "OE2" Residue "JB GLU 92": "OE1" <-> "OE2" Residue "JB GLU 171": "OE1" <-> "OE2" Residue "JC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC GLU 92": "OE1" <-> "OE2" Residue "JC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC GLU 171": "OE1" <-> "OE2" Residue "JC ARG 181": "NH1" <-> "NH2" Residue "JD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JD GLU 92": "OE1" <-> "OE2" Residue "JE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JE GLU 92": "OE1" <-> "OE2" Residue "JE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JE ARG 153": "NH1" <-> "NH2" Residue "JE ARG 165": "NH1" <-> "NH2" Residue "JE GLU 171": "OE1" <-> "OE2" Residue "JF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JF GLU 92": "OE1" <-> "OE2" Residue "JF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JF GLU 124": "OE1" <-> "OE2" Residue "JF GLU 171": "OE1" <-> "OE2" Residue "JG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JG GLU 92": "OE1" <-> "OE2" Residue "JG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JG GLU 124": "OE1" <-> "OE2" Residue "JG ARG 196": "NH1" <-> "NH2" Residue "JH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JH GLU 92": "OE1" <-> "OE2" Residue "JH GLU 171": "OE1" <-> "OE2" Residue "JI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JI GLU 92": "OE1" <-> "OE2" Residue "JI GLU 171": "OE1" <-> "OE2" Residue "JJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JJ GLU 92": "OE1" <-> "OE2" Residue "JJ GLU 171": "OE1" <-> "OE2" Residue "KA GLU 69": "OE1" <-> "OE2" Residue "KA GLU 92": "OE1" <-> "OE2" Residue "KA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA ARG 134": "NH1" <-> "NH2" Residue "KA GLU 171": "OE1" <-> "OE2" Residue "KA ARG 181": "NH1" <-> "NH2" Residue "KB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KB GLU 69": "OE1" <-> "OE2" Residue "KB GLU 73": "OE1" <-> "OE2" Residue "KB GLU 92": "OE1" <-> "OE2" Residue "KB GLU 171": "OE1" <-> "OE2" Residue "KC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC GLU 92": "OE1" <-> "OE2" Residue "KC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC GLU 171": "OE1" <-> "OE2" Residue "KC ARG 181": "NH1" <-> "NH2" Residue "KD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KD GLU 92": "OE1" <-> "OE2" Residue "KE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KE GLU 92": "OE1" <-> "OE2" Residue "KE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KE ARG 153": "NH1" <-> "NH2" Residue "KE ARG 165": "NH1" <-> "NH2" Residue "KE GLU 171": "OE1" <-> "OE2" Residue "KF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KF GLU 92": "OE1" <-> "OE2" Residue "KF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KF GLU 124": "OE1" <-> "OE2" Residue "KF GLU 171": "OE1" <-> "OE2" Residue "KG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KG GLU 92": "OE1" <-> "OE2" Residue "KG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KG GLU 124": "OE1" <-> "OE2" Residue "KG ARG 196": "NH1" <-> "NH2" Residue "KH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KH GLU 92": "OE1" <-> "OE2" Residue "KH GLU 171": "OE1" <-> "OE2" Residue "KI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KI GLU 92": "OE1" <-> "OE2" Residue "KI GLU 171": "OE1" <-> "OE2" Residue "KJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KJ GLU 92": "OE1" <-> "OE2" Residue "KJ GLU 171": "OE1" <-> "OE2" Residue "LA GLU 69": "OE1" <-> "OE2" Residue "LA GLU 92": "OE1" <-> "OE2" Residue "LA TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA ARG 134": "NH1" <-> "NH2" Residue "LA GLU 171": "OE1" <-> "OE2" Residue "LA ARG 181": "NH1" <-> "NH2" Residue "LB PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LB GLU 69": "OE1" <-> "OE2" Residue "LB GLU 73": "OE1" <-> "OE2" Residue "LB GLU 92": "OE1" <-> "OE2" Residue "LB GLU 171": "OE1" <-> "OE2" Residue "LC PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC GLU 92": "OE1" <-> "OE2" Residue "LC PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC GLU 171": "OE1" <-> "OE2" Residue "LC ARG 181": "NH1" <-> "NH2" Residue "LD PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LD TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LD PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LD GLU 92": "OE1" <-> "OE2" Residue "LE PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LE TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LE GLU 92": "OE1" <-> "OE2" Residue "LE PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LE ARG 153": "NH1" <-> "NH2" Residue "LE ARG 165": "NH1" <-> "NH2" Residue "LE GLU 171": "OE1" <-> "OE2" Residue "LF PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF GLU 92": "OE1" <-> "OE2" Residue "LF TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF GLU 124": "OE1" <-> "OE2" Residue "LF GLU 171": "OE1" <-> "OE2" Residue "LG PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LG GLU 92": "OE1" <-> "OE2" Residue "LG PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LG GLU 124": "OE1" <-> "OE2" Residue "LG ARG 196": "NH1" <-> "NH2" Residue "LH PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LH TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LH GLU 92": "OE1" <-> "OE2" Residue "LH GLU 171": "OE1" <-> "OE2" Residue "LI PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LI GLU 92": "OE1" <-> "OE2" Residue "LI GLU 171": "OE1" <-> "OE2" Residue "LJ PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LJ GLU 92": "OE1" <-> "OE2" Residue "LJ GLU 171": "OE1" <-> "OE2" 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: 141432 Number of models: 1 Model: "" Number of chains: 120 Chain: "AA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "AB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "AC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "AD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "AE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "AF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "AG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "AH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "AI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "AJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "BA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "BB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "BC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "BD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "BE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "BF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "BG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "BH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "BI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "BJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "CA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "CB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "CC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "CD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "CE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "CF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "CG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "CH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "CI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "CJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "DA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "DB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "DC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "DD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "DE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "DF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "DG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "DH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "DI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "DJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "EA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "EB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "EC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "ED" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "EE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "EF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "EG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "EH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "EI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "EJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "FA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "FB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "FC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "FD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "FE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "FF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "FG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "FH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "FI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "FJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "GA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "GB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "GC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "GD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "GE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "GF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "GG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "GH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "GI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "GJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "HA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "HB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "HC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "HD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "HE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "HF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "HG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "HH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "HI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "HJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "IA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "IB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "IC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "ID" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "IE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "IF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "IG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "IH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "II" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "IJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "JA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "JB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "JC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "JD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "JE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "JF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "JG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "JH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "JI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "JJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "KA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "KB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "KC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "KD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "KE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "KF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "KG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "KH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "KI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "KJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "LA" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "LB" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1174 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 3, 'TRANS': 150} Chain breaks: 1 Chain: "LC" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "LD" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "LE" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Chain: "LF" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "LG" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "LH" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1182 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain breaks: 1 Chain: "LI" Number of atoms: 1188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1188 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 4, 'TRANS': 151} Chain breaks: 1 Chain: "LJ" Number of atoms: 1170 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1170 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 3, 'TRANS': 149} Chain breaks: 1 Time building chain proxies: 52.71, per 1000 atoms: 0.37 Number of scatterers: 141432 At special positions: 0 Unit cell: (248.875, 250.25, 250.25, 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 360 16.00 O 26424 8.00 N 25140 7.00 C 89508 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 40.84 Conformation dependent library (CDL) restraints added in 18.7 seconds 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33432 Finding SS restraints... Secondary structure from input PDB file: 780 helices and 120 sheets defined 58.5% alpha, 17.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.59 Creating SS restraints... Processing helix chain 'AA' and resid 34 through 55 Processing helix chain 'AA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALAAA 71 " --> pdb=" O THRAA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRAA 77 " --> pdb=" O GLUAA 73 " (cutoff:3.500A) Processing helix chain 'AA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUAA 85 " --> pdb=" O ASNAA 81 " (cutoff:3.500A) Processing helix chain 'AA' and resid 136 through 155 Processing helix chain 'AA' and resid 168 through 170 No H-bonds generated for 'chain 'AA' and resid 168 through 170' Processing helix chain 'AA' and resid 171 through 182 Processing helix chain 'AB' and resid 35 through 55 Processing helix chain 'AB' and resid 67 through 76 Processing helix chain 'AB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUAB 85 " --> pdb=" O ASNAB 81 " (cutoff:3.500A) Processing helix chain 'AB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGAB 142 " --> pdb=" O ALAAB 138 " (cutoff:3.500A) Processing helix chain 'AB' and resid 157 through 159 No H-bonds generated for 'chain 'AB' and resid 157 through 159' Processing helix chain 'AB' and resid 168 through 170 No H-bonds generated for 'chain 'AB' and resid 168 through 170' Processing helix chain 'AB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAAB 175 " --> pdb=" O GLUAB 171 " (cutoff:3.500A) Processing helix chain 'AC' and resid 35 through 55 Processing helix chain 'AC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRAC 77 " --> pdb=" O GLUAC 73 " (cutoff:3.500A) Processing helix chain 'AC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUAC 85 " --> pdb=" O ASNAC 81 " (cutoff:3.500A) Processing helix chain 'AC' and resid 136 through 155 Processing helix chain 'AC' and resid 157 through 159 No H-bonds generated for 'chain 'AC' and resid 157 through 159' Processing helix chain 'AC' and resid 168 through 170 No H-bonds generated for 'chain 'AC' and resid 168 through 170' Processing helix chain 'AC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAAC 175 " --> pdb=" O GLUAC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUAC 178 " --> pdb=" O VALAC 174 " (cutoff:3.500A) Processing helix chain 'AD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEAD 39 " --> pdb=" O HISAD 35 " (cutoff:3.500A) Processing helix chain 'AD' and resid 67 through 77 Processing helix chain 'AD' and resid 78 through 80 No H-bonds generated for 'chain 'AD' and resid 78 through 80' Processing helix chain 'AD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUAD 85 " --> pdb=" O ASNAD 81 " (cutoff:3.500A) Processing helix chain 'AD' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGAD 142 " --> pdb=" O ALAAD 138 " (cutoff:3.500A) Processing helix chain 'AD' and resid 168 through 170 No H-bonds generated for 'chain 'AD' and resid 168 through 170' Processing helix chain 'AD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAAD 175 " --> pdb=" O GLUAD 171 " (cutoff:3.500A) Processing helix chain 'AE' and resid 35 through 55 Processing helix chain 'AE' and resid 67 through 77 removed outlier: 3.752A pdb=" N ALAAE 71 " --> pdb=" O THRAE 67 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THRAE 77 " --> pdb=" O GLUAE 73 " (cutoff:3.500A) Processing helix chain 'AE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUAE 85 " --> pdb=" O ASNAE 81 " (cutoff:3.500A) Processing helix chain 'AE' and resid 136 through 155 Processing helix chain 'AE' and resid 168 through 170 No H-bonds generated for 'chain 'AE' and resid 168 through 170' Processing helix chain 'AE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLUAE 178 " --> pdb=" O VALAE 174 " (cutoff:3.500A) Processing helix chain 'AF' and resid 35 through 55 Processing helix chain 'AF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAAF 71 " --> pdb=" O THRAF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRAF 77 " --> pdb=" O GLUAF 73 " (cutoff:3.500A) Processing helix chain 'AF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUAF 85 " --> pdb=" O ASNAF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYAF 102 " --> pdb=" O LYSAF 98 " (cutoff:3.500A) Processing helix chain 'AF' and resid 136 through 155 Processing helix chain 'AF' and resid 157 through 160 Processing helix chain 'AF' and resid 168 through 170 No H-bonds generated for 'chain 'AF' and resid 168 through 170' Processing helix chain 'AF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALAAF 175 " --> pdb=" O GLUAF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLUAF 178 " --> pdb=" O VALAF 174 " (cutoff:3.500A) Processing helix chain 'AG' and resid 35 through 55 Processing helix chain 'AG' and resid 67 through 75 Processing helix chain 'AG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUAG 85 " --> pdb=" O ASNAG 81 " (cutoff:3.500A) Processing helix chain 'AG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGAG 142 " --> pdb=" O ALAAG 138 " (cutoff:3.500A) Processing helix chain 'AG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUAG 178 " --> pdb=" O VALAG 174 " (cutoff:3.500A) Processing helix chain 'AH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPAH 37 " --> pdb=" O THRAH 33 " (cutoff:3.500A) Processing helix chain 'AH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAAH 71 " --> pdb=" O THRAH 67 " (cutoff:3.500A) Processing helix chain 'AH' and resid 81 through 102 Processing helix chain 'AH' and resid 136 through 155 Processing helix chain 'AH' and resid 157 through 159 No H-bonds generated for 'chain 'AH' and resid 157 through 159' Processing helix chain 'AH' and resid 168 through 170 No H-bonds generated for 'chain 'AH' and resid 168 through 170' Processing helix chain 'AH' and resid 171 through 182 removed outlier: 3.656A pdb=" N GLUAH 178 " --> pdb=" O VALAH 174 " (cutoff:3.500A) Processing helix chain 'AI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPAI 37 " --> pdb=" O THRAI 33 " (cutoff:3.500A) Processing helix chain 'AI' and resid 67 through 77 Processing helix chain 'AI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUAI 85 " --> pdb=" O ASNAI 81 " (cutoff:3.500A) Processing helix chain 'AI' and resid 136 through 155 Processing helix chain 'AI' and resid 157 through 159 No H-bonds generated for 'chain 'AI' and resid 157 through 159' Processing helix chain 'AI' and resid 168 through 170 No H-bonds generated for 'chain 'AI' and resid 168 through 170' Processing helix chain 'AI' and resid 171 through 182 removed outlier: 3.677A pdb=" N ALAAI 175 " --> pdb=" O GLUAI 171 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 35 through 55 Processing helix chain 'AJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAAJ 71 " --> pdb=" O THRAJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRAJ 77 " --> pdb=" O GLUAJ 73 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUAJ 85 " --> pdb=" O ASNAJ 81 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGAJ 142 " --> pdb=" O ALAAJ 138 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 168 through 170 No H-bonds generated for 'chain 'AJ' and resid 168 through 170' Processing helix chain 'AJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUAJ 178 " --> pdb=" O VALAJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUAJ 179 " --> pdb=" O ALAAJ 175 " (cutoff:3.500A) Processing helix chain 'BA' and resid 35 through 55 Processing helix chain 'BA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALABA 71 " --> pdb=" O THRBA 67 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N THRBA 77 " --> pdb=" O GLUBA 73 " (cutoff:3.500A) Processing helix chain 'BA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUBA 85 " --> pdb=" O ASNBA 81 " (cutoff:3.500A) Processing helix chain 'BA' and resid 136 through 155 Processing helix chain 'BA' and resid 168 through 170 No H-bonds generated for 'chain 'BA' and resid 168 through 170' Processing helix chain 'BA' and resid 171 through 182 Processing helix chain 'BB' and resid 35 through 55 Processing helix chain 'BB' and resid 67 through 76 Processing helix chain 'BB' and resid 81 through 102 removed outlier: 4.038A pdb=" N GLUBB 85 " --> pdb=" O ASNBB 81 " (cutoff:3.500A) Processing helix chain 'BB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGBB 142 " --> pdb=" O ALABB 138 " (cutoff:3.500A) Processing helix chain 'BB' and resid 157 through 159 No H-bonds generated for 'chain 'BB' and resid 157 through 159' Processing helix chain 'BB' and resid 168 through 170 No H-bonds generated for 'chain 'BB' and resid 168 through 170' Processing helix chain 'BB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALABB 175 " --> pdb=" O GLUBB 171 " (cutoff:3.500A) Processing helix chain 'BC' and resid 35 through 55 Processing helix chain 'BC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRBC 77 " --> pdb=" O GLUBC 73 " (cutoff:3.500A) Processing helix chain 'BC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUBC 85 " --> pdb=" O ASNBC 81 " (cutoff:3.500A) Processing helix chain 'BC' and resid 136 through 155 Processing helix chain 'BC' and resid 157 through 159 No H-bonds generated for 'chain 'BC' and resid 157 through 159' Processing helix chain 'BC' and resid 168 through 170 No H-bonds generated for 'chain 'BC' and resid 168 through 170' Processing helix chain 'BC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALABC 175 " --> pdb=" O GLUBC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUBC 178 " --> pdb=" O VALBC 174 " (cutoff:3.500A) Processing helix chain 'BD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEBD 39 " --> pdb=" O HISBD 35 " (cutoff:3.500A) Processing helix chain 'BD' and resid 67 through 77 Processing helix chain 'BD' and resid 78 through 80 No H-bonds generated for 'chain 'BD' and resid 78 through 80' Processing helix chain 'BD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUBD 85 " --> pdb=" O ASNBD 81 " (cutoff:3.500A) Processing helix chain 'BD' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGBD 142 " --> pdb=" O ALABD 138 " (cutoff:3.500A) Processing helix chain 'BD' and resid 168 through 170 No H-bonds generated for 'chain 'BD' and resid 168 through 170' Processing helix chain 'BD' and resid 171 through 182 removed outlier: 3.530A pdb=" N ALABD 175 " --> pdb=" O GLUBD 171 " (cutoff:3.500A) Processing helix chain 'BE' and resid 35 through 55 Processing helix chain 'BE' and resid 67 through 77 removed outlier: 3.752A pdb=" N ALABE 71 " --> pdb=" O THRBE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRBE 77 " --> pdb=" O GLUBE 73 " (cutoff:3.500A) Processing helix chain 'BE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUBE 85 " --> pdb=" O ASNBE 81 " (cutoff:3.500A) Processing helix chain 'BE' and resid 136 through 155 Processing helix chain 'BE' and resid 168 through 170 No H-bonds generated for 'chain 'BE' and resid 168 through 170' Processing helix chain 'BE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUBE 178 " --> pdb=" O VALBE 174 " (cutoff:3.500A) Processing helix chain 'BF' and resid 35 through 55 Processing helix chain 'BF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALABF 71 " --> pdb=" O THRBF 67 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N THRBF 77 " --> pdb=" O GLUBF 73 " (cutoff:3.500A) Processing helix chain 'BF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUBF 85 " --> pdb=" O ASNBF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYBF 102 " --> pdb=" O LYSBF 98 " (cutoff:3.500A) Processing helix chain 'BF' and resid 136 through 155 Processing helix chain 'BF' and resid 157 through 160 Processing helix chain 'BF' and resid 168 through 170 No H-bonds generated for 'chain 'BF' and resid 168 through 170' Processing helix chain 'BF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALABF 175 " --> pdb=" O GLUBF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLUBF 178 " --> pdb=" O VALBF 174 " (cutoff:3.500A) Processing helix chain 'BG' and resid 35 through 55 Processing helix chain 'BG' and resid 67 through 75 Processing helix chain 'BG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUBG 85 " --> pdb=" O ASNBG 81 " (cutoff:3.500A) Processing helix chain 'BG' and resid 136 through 155 removed outlier: 4.454A pdb=" N ARGBG 142 " --> pdb=" O ALABG 138 " (cutoff:3.500A) Processing helix chain 'BG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUBG 178 " --> pdb=" O VALBG 174 " (cutoff:3.500A) Processing helix chain 'BH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPBH 37 " --> pdb=" O THRBH 33 " (cutoff:3.500A) Processing helix chain 'BH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALABH 71 " --> pdb=" O THRBH 67 " (cutoff:3.500A) Processing helix chain 'BH' and resid 81 through 102 Processing helix chain 'BH' and resid 136 through 155 Processing helix chain 'BH' and resid 157 through 159 No H-bonds generated for 'chain 'BH' and resid 157 through 159' Processing helix chain 'BH' and resid 168 through 170 No H-bonds generated for 'chain 'BH' and resid 168 through 170' Processing helix chain 'BH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUBH 178 " --> pdb=" O VALBH 174 " (cutoff:3.500A) Processing helix chain 'BI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPBI 37 " --> pdb=" O THRBI 33 " (cutoff:3.500A) Processing helix chain 'BI' and resid 67 through 77 Processing helix chain 'BI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUBI 85 " --> pdb=" O ASNBI 81 " (cutoff:3.500A) Processing helix chain 'BI' and resid 136 through 155 Processing helix chain 'BI' and resid 157 through 159 No H-bonds generated for 'chain 'BI' and resid 157 through 159' Processing helix chain 'BI' and resid 168 through 170 No H-bonds generated for 'chain 'BI' and resid 168 through 170' Processing helix chain 'BI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALABI 175 " --> pdb=" O GLUBI 171 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 35 through 55 Processing helix chain 'BJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALABJ 71 " --> pdb=" O THRBJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRBJ 77 " --> pdb=" O GLUBJ 73 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 81 through 102 removed outlier: 3.867A pdb=" N GLUBJ 85 " --> pdb=" O ASNBJ 81 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGBJ 142 " --> pdb=" O ALABJ 138 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 168 through 170 No H-bonds generated for 'chain 'BJ' and resid 168 through 170' Processing helix chain 'BJ' and resid 171 through 182 removed outlier: 3.961A pdb=" N GLUBJ 178 " --> pdb=" O VALBJ 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEUBJ 179 " --> pdb=" O ALABJ 175 " (cutoff:3.500A) Processing helix chain 'CA' and resid 35 through 55 Processing helix chain 'CA' and resid 67 through 77 removed outlier: 3.614A pdb=" N ALACA 71 " --> pdb=" O THRCA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRCA 77 " --> pdb=" O GLUCA 73 " (cutoff:3.500A) Processing helix chain 'CA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUCA 85 " --> pdb=" O ASNCA 81 " (cutoff:3.500A) Processing helix chain 'CA' and resid 136 through 155 Processing helix chain 'CA' and resid 168 through 170 No H-bonds generated for 'chain 'CA' and resid 168 through 170' Processing helix chain 'CA' and resid 171 through 182 Processing helix chain 'CB' and resid 35 through 55 Processing helix chain 'CB' and resid 67 through 76 Processing helix chain 'CB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUCB 85 " --> pdb=" O ASNCB 81 " (cutoff:3.500A) Processing helix chain 'CB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGCB 142 " --> pdb=" O ALACB 138 " (cutoff:3.500A) Processing helix chain 'CB' and resid 157 through 159 No H-bonds generated for 'chain 'CB' and resid 157 through 159' Processing helix chain 'CB' and resid 168 through 170 No H-bonds generated for 'chain 'CB' and resid 168 through 170' Processing helix chain 'CB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALACB 175 " --> pdb=" O GLUCB 171 " (cutoff:3.500A) Processing helix chain 'CC' and resid 35 through 55 Processing helix chain 'CC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRCC 77 " --> pdb=" O GLUCC 73 " (cutoff:3.500A) Processing helix chain 'CC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUCC 85 " --> pdb=" O ASNCC 81 " (cutoff:3.500A) Processing helix chain 'CC' and resid 136 through 155 Processing helix chain 'CC' and resid 157 through 159 No H-bonds generated for 'chain 'CC' and resid 157 through 159' Processing helix chain 'CC' and resid 168 through 170 No H-bonds generated for 'chain 'CC' and resid 168 through 170' Processing helix chain 'CC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALACC 175 " --> pdb=" O GLUCC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUCC 178 " --> pdb=" O VALCC 174 " (cutoff:3.500A) Processing helix chain 'CD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILECD 39 " --> pdb=" O HISCD 35 " (cutoff:3.500A) Processing helix chain 'CD' and resid 67 through 77 Processing helix chain 'CD' and resid 78 through 80 No H-bonds generated for 'chain 'CD' and resid 78 through 80' Processing helix chain 'CD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUCD 85 " --> pdb=" O ASNCD 81 " (cutoff:3.500A) Processing helix chain 'CD' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGCD 142 " --> pdb=" O ALACD 138 " (cutoff:3.500A) Processing helix chain 'CD' and resid 168 through 170 No H-bonds generated for 'chain 'CD' and resid 168 through 170' Processing helix chain 'CD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALACD 175 " --> pdb=" O GLUCD 171 " (cutoff:3.500A) Processing helix chain 'CE' and resid 35 through 55 Processing helix chain 'CE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALACE 71 " --> pdb=" O THRCE 67 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THRCE 77 " --> pdb=" O GLUCE 73 " (cutoff:3.500A) Processing helix chain 'CE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUCE 85 " --> pdb=" O ASNCE 81 " (cutoff:3.500A) Processing helix chain 'CE' and resid 136 through 155 Processing helix chain 'CE' and resid 168 through 170 No H-bonds generated for 'chain 'CE' and resid 168 through 170' Processing helix chain 'CE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLUCE 178 " --> pdb=" O VALCE 174 " (cutoff:3.500A) Processing helix chain 'CF' and resid 35 through 55 Processing helix chain 'CF' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALACF 71 " --> pdb=" O THRCF 67 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N THRCF 77 " --> pdb=" O GLUCF 73 " (cutoff:3.500A) Processing helix chain 'CF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUCF 85 " --> pdb=" O ASNCF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYCF 102 " --> pdb=" O LYSCF 98 " (cutoff:3.500A) Processing helix chain 'CF' and resid 136 through 155 Processing helix chain 'CF' and resid 157 through 160 Processing helix chain 'CF' and resid 168 through 170 No H-bonds generated for 'chain 'CF' and resid 168 through 170' Processing helix chain 'CF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALACF 175 " --> pdb=" O GLUCF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUCF 178 " --> pdb=" O VALCF 174 " (cutoff:3.500A) Processing helix chain 'CG' and resid 35 through 55 Processing helix chain 'CG' and resid 67 through 75 Processing helix chain 'CG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUCG 85 " --> pdb=" O ASNCG 81 " (cutoff:3.500A) Processing helix chain 'CG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGCG 142 " --> pdb=" O ALACG 138 " (cutoff:3.500A) Processing helix chain 'CG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUCG 178 " --> pdb=" O VALCG 174 " (cutoff:3.500A) Processing helix chain 'CH' and resid 33 through 55 removed outlier: 4.628A pdb=" N ASPCH 37 " --> pdb=" O THRCH 33 " (cutoff:3.500A) Processing helix chain 'CH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALACH 71 " --> pdb=" O THRCH 67 " (cutoff:3.500A) Processing helix chain 'CH' and resid 81 through 102 Processing helix chain 'CH' and resid 136 through 155 Processing helix chain 'CH' and resid 157 through 159 No H-bonds generated for 'chain 'CH' and resid 157 through 159' Processing helix chain 'CH' and resid 168 through 170 No H-bonds generated for 'chain 'CH' and resid 168 through 170' Processing helix chain 'CH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUCH 178 " --> pdb=" O VALCH 174 " (cutoff:3.500A) Processing helix chain 'CI' and resid 33 through 55 removed outlier: 4.457A pdb=" N ASPCI 37 " --> pdb=" O THRCI 33 " (cutoff:3.500A) Processing helix chain 'CI' and resid 67 through 77 Processing helix chain 'CI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUCI 85 " --> pdb=" O ASNCI 81 " (cutoff:3.500A) Processing helix chain 'CI' and resid 136 through 155 Processing helix chain 'CI' and resid 157 through 159 No H-bonds generated for 'chain 'CI' and resid 157 through 159' Processing helix chain 'CI' and resid 168 through 170 No H-bonds generated for 'chain 'CI' and resid 168 through 170' Processing helix chain 'CI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALACI 175 " --> pdb=" O GLUCI 171 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 35 through 55 Processing helix chain 'CJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALACJ 71 " --> pdb=" O THRCJ 67 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THRCJ 77 " --> pdb=" O GLUCJ 73 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUCJ 85 " --> pdb=" O ASNCJ 81 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGCJ 142 " --> pdb=" O ALACJ 138 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 168 through 170 No H-bonds generated for 'chain 'CJ' and resid 168 through 170' Processing helix chain 'CJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUCJ 178 " --> pdb=" O VALCJ 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEUCJ 179 " --> pdb=" O ALACJ 175 " (cutoff:3.500A) Processing helix chain 'DA' and resid 35 through 55 Processing helix chain 'DA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALADA 71 " --> pdb=" O THRDA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRDA 77 " --> pdb=" O GLUDA 73 " (cutoff:3.500A) Processing helix chain 'DA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUDA 85 " --> pdb=" O ASNDA 81 " (cutoff:3.500A) Processing helix chain 'DA' and resid 136 through 155 Processing helix chain 'DA' and resid 168 through 170 No H-bonds generated for 'chain 'DA' and resid 168 through 170' Processing helix chain 'DA' and resid 171 through 182 Processing helix chain 'DB' and resid 35 through 55 Processing helix chain 'DB' and resid 67 through 76 Processing helix chain 'DB' and resid 81 through 102 removed outlier: 4.038A pdb=" N GLUDB 85 " --> pdb=" O ASNDB 81 " (cutoff:3.500A) Processing helix chain 'DB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGDB 142 " --> pdb=" O ALADB 138 " (cutoff:3.500A) Processing helix chain 'DB' and resid 157 through 159 No H-bonds generated for 'chain 'DB' and resid 157 through 159' Processing helix chain 'DB' and resid 168 through 170 No H-bonds generated for 'chain 'DB' and resid 168 through 170' Processing helix chain 'DB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALADB 175 " --> pdb=" O GLUDB 171 " (cutoff:3.500A) Processing helix chain 'DC' and resid 35 through 55 Processing helix chain 'DC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRDC 77 " --> pdb=" O GLUDC 73 " (cutoff:3.500A) Processing helix chain 'DC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUDC 85 " --> pdb=" O ASNDC 81 " (cutoff:3.500A) Processing helix chain 'DC' and resid 136 through 155 Processing helix chain 'DC' and resid 157 through 159 No H-bonds generated for 'chain 'DC' and resid 157 through 159' Processing helix chain 'DC' and resid 168 through 170 No H-bonds generated for 'chain 'DC' and resid 168 through 170' Processing helix chain 'DC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALADC 175 " --> pdb=" O GLUDC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUDC 178 " --> pdb=" O VALDC 174 " (cutoff:3.500A) Processing helix chain 'DD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEDD 39 " --> pdb=" O HISDD 35 " (cutoff:3.500A) Processing helix chain 'DD' and resid 67 through 77 Processing helix chain 'DD' and resid 78 through 80 No H-bonds generated for 'chain 'DD' and resid 78 through 80' Processing helix chain 'DD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUDD 85 " --> pdb=" O ASNDD 81 " (cutoff:3.500A) Processing helix chain 'DD' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGDD 142 " --> pdb=" O ALADD 138 " (cutoff:3.500A) Processing helix chain 'DD' and resid 168 through 170 No H-bonds generated for 'chain 'DD' and resid 168 through 170' Processing helix chain 'DD' and resid 171 through 182 removed outlier: 3.528A pdb=" N ALADD 175 " --> pdb=" O GLUDD 171 " (cutoff:3.500A) Processing helix chain 'DE' and resid 35 through 55 Processing helix chain 'DE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALADE 71 " --> pdb=" O THRDE 67 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THRDE 77 " --> pdb=" O GLUDE 73 " (cutoff:3.500A) Processing helix chain 'DE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUDE 85 " --> pdb=" O ASNDE 81 " (cutoff:3.500A) Processing helix chain 'DE' and resid 136 through 155 Processing helix chain 'DE' and resid 168 through 170 No H-bonds generated for 'chain 'DE' and resid 168 through 170' Processing helix chain 'DE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUDE 178 " --> pdb=" O VALDE 174 " (cutoff:3.500A) Processing helix chain 'DF' and resid 35 through 55 Processing helix chain 'DF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALADF 71 " --> pdb=" O THRDF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRDF 77 " --> pdb=" O GLUDF 73 " (cutoff:3.500A) Processing helix chain 'DF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUDF 85 " --> pdb=" O ASNDF 81 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLYDF 102 " --> pdb=" O LYSDF 98 " (cutoff:3.500A) Processing helix chain 'DF' and resid 136 through 155 Processing helix chain 'DF' and resid 157 through 160 Processing helix chain 'DF' and resid 168 through 170 No H-bonds generated for 'chain 'DF' and resid 168 through 170' Processing helix chain 'DF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALADF 175 " --> pdb=" O GLUDF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLUDF 178 " --> pdb=" O VALDF 174 " (cutoff:3.500A) Processing helix chain 'DG' and resid 35 through 55 Processing helix chain 'DG' and resid 67 through 75 Processing helix chain 'DG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUDG 85 " --> pdb=" O ASNDG 81 " (cutoff:3.500A) Processing helix chain 'DG' and resid 136 through 155 removed outlier: 4.454A pdb=" N ARGDG 142 " --> pdb=" O ALADG 138 " (cutoff:3.500A) Processing helix chain 'DG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUDG 178 " --> pdb=" O VALDG 174 " (cutoff:3.500A) Processing helix chain 'DH' and resid 33 through 55 removed outlier: 4.628A pdb=" N ASPDH 37 " --> pdb=" O THRDH 33 " (cutoff:3.500A) Processing helix chain 'DH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALADH 71 " --> pdb=" O THRDH 67 " (cutoff:3.500A) Processing helix chain 'DH' and resid 81 through 102 Processing helix chain 'DH' and resid 136 through 155 Processing helix chain 'DH' and resid 157 through 159 No H-bonds generated for 'chain 'DH' and resid 157 through 159' Processing helix chain 'DH' and resid 168 through 170 No H-bonds generated for 'chain 'DH' and resid 168 through 170' Processing helix chain 'DH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUDH 178 " --> pdb=" O VALDH 174 " (cutoff:3.500A) Processing helix chain 'DI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPDI 37 " --> pdb=" O THRDI 33 " (cutoff:3.500A) Processing helix chain 'DI' and resid 67 through 77 Processing helix chain 'DI' and resid 81 through 102 removed outlier: 3.651A pdb=" N GLUDI 85 " --> pdb=" O ASNDI 81 " (cutoff:3.500A) Processing helix chain 'DI' and resid 136 through 155 Processing helix chain 'DI' and resid 157 through 159 No H-bonds generated for 'chain 'DI' and resid 157 through 159' Processing helix chain 'DI' and resid 168 through 170 No H-bonds generated for 'chain 'DI' and resid 168 through 170' Processing helix chain 'DI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALADI 175 " --> pdb=" O GLUDI 171 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 35 through 55 Processing helix chain 'DJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALADJ 71 " --> pdb=" O THRDJ 67 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THRDJ 77 " --> pdb=" O GLUDJ 73 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 81 through 102 removed outlier: 3.867A pdb=" N GLUDJ 85 " --> pdb=" O ASNDJ 81 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 136 through 154 removed outlier: 3.728A pdb=" N ARGDJ 142 " --> pdb=" O ALADJ 138 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 168 through 170 No H-bonds generated for 'chain 'DJ' and resid 168 through 170' Processing helix chain 'DJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUDJ 178 " --> pdb=" O VALDJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUDJ 179 " --> pdb=" O ALADJ 175 " (cutoff:3.500A) Processing helix chain 'EA' and resid 35 through 55 Processing helix chain 'EA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALAEA 71 " --> pdb=" O THREA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THREA 77 " --> pdb=" O GLUEA 73 " (cutoff:3.500A) Processing helix chain 'EA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUEA 85 " --> pdb=" O ASNEA 81 " (cutoff:3.500A) Processing helix chain 'EA' and resid 136 through 155 Processing helix chain 'EA' and resid 168 through 170 No H-bonds generated for 'chain 'EA' and resid 168 through 170' Processing helix chain 'EA' and resid 171 through 182 Processing helix chain 'EB' and resid 35 through 55 Processing helix chain 'EB' and resid 67 through 76 Processing helix chain 'EB' and resid 81 through 102 removed outlier: 4.036A pdb=" N GLUEB 85 " --> pdb=" O ASNEB 81 " (cutoff:3.500A) Processing helix chain 'EB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGEB 142 " --> pdb=" O ALAEB 138 " (cutoff:3.500A) Processing helix chain 'EB' and resid 157 through 159 No H-bonds generated for 'chain 'EB' and resid 157 through 159' Processing helix chain 'EB' and resid 168 through 170 No H-bonds generated for 'chain 'EB' and resid 168 through 170' Processing helix chain 'EB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAEB 175 " --> pdb=" O GLUEB 171 " (cutoff:3.500A) Processing helix chain 'EC' and resid 35 through 55 Processing helix chain 'EC' and resid 67 through 77 removed outlier: 4.058A pdb=" N THREC 77 " --> pdb=" O GLUEC 73 " (cutoff:3.500A) Processing helix chain 'EC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUEC 85 " --> pdb=" O ASNEC 81 " (cutoff:3.500A) Processing helix chain 'EC' and resid 136 through 155 Processing helix chain 'EC' and resid 157 through 159 No H-bonds generated for 'chain 'EC' and resid 157 through 159' Processing helix chain 'EC' and resid 168 through 170 No H-bonds generated for 'chain 'EC' and resid 168 through 170' Processing helix chain 'EC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAEC 175 " --> pdb=" O GLUEC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUEC 178 " --> pdb=" O VALEC 174 " (cutoff:3.500A) Processing helix chain 'ED' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEED 39 " --> pdb=" O HISED 35 " (cutoff:3.500A) Processing helix chain 'ED' and resid 67 through 77 Processing helix chain 'ED' and resid 78 through 80 No H-bonds generated for 'chain 'ED' and resid 78 through 80' Processing helix chain 'ED' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUED 85 " --> pdb=" O ASNED 81 " (cutoff:3.500A) Processing helix chain 'ED' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGED 142 " --> pdb=" O ALAED 138 " (cutoff:3.500A) Processing helix chain 'ED' and resid 168 through 170 No H-bonds generated for 'chain 'ED' and resid 168 through 170' Processing helix chain 'ED' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAED 175 " --> pdb=" O GLUED 171 " (cutoff:3.500A) Processing helix chain 'EE' and resid 35 through 55 Processing helix chain 'EE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALAEE 71 " --> pdb=" O THREE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THREE 77 " --> pdb=" O GLUEE 73 " (cutoff:3.500A) Processing helix chain 'EE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUEE 85 " --> pdb=" O ASNEE 81 " (cutoff:3.500A) Processing helix chain 'EE' and resid 136 through 155 Processing helix chain 'EE' and resid 168 through 170 No H-bonds generated for 'chain 'EE' and resid 168 through 170' Processing helix chain 'EE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUEE 178 " --> pdb=" O VALEE 174 " (cutoff:3.500A) Processing helix chain 'EF' and resid 35 through 55 Processing helix chain 'EF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAEF 71 " --> pdb=" O THREF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THREF 77 " --> pdb=" O GLUEF 73 " (cutoff:3.500A) Processing helix chain 'EF' and resid 81 through 102 removed outlier: 4.025A pdb=" N GLUEF 85 " --> pdb=" O ASNEF 81 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLYEF 102 " --> pdb=" O LYSEF 98 " (cutoff:3.500A) Processing helix chain 'EF' and resid 136 through 155 Processing helix chain 'EF' and resid 157 through 160 Processing helix chain 'EF' and resid 168 through 170 No H-bonds generated for 'chain 'EF' and resid 168 through 170' Processing helix chain 'EF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALAEF 175 " --> pdb=" O GLUEF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUEF 178 " --> pdb=" O VALEF 174 " (cutoff:3.500A) Processing helix chain 'EG' and resid 35 through 55 Processing helix chain 'EG' and resid 67 through 75 Processing helix chain 'EG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUEG 85 " --> pdb=" O ASNEG 81 " (cutoff:3.500A) Processing helix chain 'EG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGEG 142 " --> pdb=" O ALAEG 138 " (cutoff:3.500A) Processing helix chain 'EG' and resid 172 through 181 removed outlier: 3.810A pdb=" N GLUEG 178 " --> pdb=" O VALEG 174 " (cutoff:3.500A) Processing helix chain 'EH' and resid 33 through 55 removed outlier: 4.628A pdb=" N ASPEH 37 " --> pdb=" O THREH 33 " (cutoff:3.500A) Processing helix chain 'EH' and resid 67 through 75 removed outlier: 3.591A pdb=" N ALAEH 71 " --> pdb=" O THREH 67 " (cutoff:3.500A) Processing helix chain 'EH' and resid 81 through 102 Processing helix chain 'EH' and resid 136 through 155 Processing helix chain 'EH' and resid 157 through 159 No H-bonds generated for 'chain 'EH' and resid 157 through 159' Processing helix chain 'EH' and resid 168 through 170 No H-bonds generated for 'chain 'EH' and resid 168 through 170' Processing helix chain 'EH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUEH 178 " --> pdb=" O VALEH 174 " (cutoff:3.500A) Processing helix chain 'EI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPEI 37 " --> pdb=" O THREI 33 " (cutoff:3.500A) Processing helix chain 'EI' and resid 67 through 77 Processing helix chain 'EI' and resid 81 through 102 removed outlier: 3.651A pdb=" N GLUEI 85 " --> pdb=" O ASNEI 81 " (cutoff:3.500A) Processing helix chain 'EI' and resid 136 through 155 Processing helix chain 'EI' and resid 157 through 159 No H-bonds generated for 'chain 'EI' and resid 157 through 159' Processing helix chain 'EI' and resid 168 through 170 No H-bonds generated for 'chain 'EI' and resid 168 through 170' Processing helix chain 'EI' and resid 171 through 182 removed outlier: 3.677A pdb=" N ALAEI 175 " --> pdb=" O GLUEI 171 " (cutoff:3.500A) Processing helix chain 'EJ' and resid 35 through 55 Processing helix chain 'EJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAEJ 71 " --> pdb=" O THREJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THREJ 77 " --> pdb=" O GLUEJ 73 " (cutoff:3.500A) Processing helix chain 'EJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUEJ 85 " --> pdb=" O ASNEJ 81 " (cutoff:3.500A) Processing helix chain 'EJ' and resid 136 through 154 removed outlier: 3.730A pdb=" N ARGEJ 142 " --> pdb=" O ALAEJ 138 " (cutoff:3.500A) Processing helix chain 'EJ' and resid 168 through 170 No H-bonds generated for 'chain 'EJ' and resid 168 through 170' Processing helix chain 'EJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUEJ 178 " --> pdb=" O VALEJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUEJ 179 " --> pdb=" O ALAEJ 175 " (cutoff:3.500A) Processing helix chain 'FA' and resid 35 through 55 Processing helix chain 'FA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALAFA 71 " --> pdb=" O THRFA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRFA 77 " --> pdb=" O GLUFA 73 " (cutoff:3.500A) Processing helix chain 'FA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUFA 85 " --> pdb=" O ASNFA 81 " (cutoff:3.500A) Processing helix chain 'FA' and resid 136 through 155 Processing helix chain 'FA' and resid 168 through 170 No H-bonds generated for 'chain 'FA' and resid 168 through 170' Processing helix chain 'FA' and resid 171 through 182 Processing helix chain 'FB' and resid 35 through 55 Processing helix chain 'FB' and resid 67 through 76 Processing helix chain 'FB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUFB 85 " --> pdb=" O ASNFB 81 " (cutoff:3.500A) Processing helix chain 'FB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGFB 142 " --> pdb=" O ALAFB 138 " (cutoff:3.500A) Processing helix chain 'FB' and resid 157 through 159 No H-bonds generated for 'chain 'FB' and resid 157 through 159' Processing helix chain 'FB' and resid 168 through 170 No H-bonds generated for 'chain 'FB' and resid 168 through 170' Processing helix chain 'FB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAFB 175 " --> pdb=" O GLUFB 171 " (cutoff:3.500A) Processing helix chain 'FC' and resid 35 through 55 Processing helix chain 'FC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRFC 77 " --> pdb=" O GLUFC 73 " (cutoff:3.500A) Processing helix chain 'FC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUFC 85 " --> pdb=" O ASNFC 81 " (cutoff:3.500A) Processing helix chain 'FC' and resid 136 through 155 Processing helix chain 'FC' and resid 157 through 159 No H-bonds generated for 'chain 'FC' and resid 157 through 159' Processing helix chain 'FC' and resid 168 through 170 No H-bonds generated for 'chain 'FC' and resid 168 through 170' Processing helix chain 'FC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAFC 175 " --> pdb=" O GLUFC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUFC 178 " --> pdb=" O VALFC 174 " (cutoff:3.500A) Processing helix chain 'FD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEFD 39 " --> pdb=" O HISFD 35 " (cutoff:3.500A) Processing helix chain 'FD' and resid 67 through 77 Processing helix chain 'FD' and resid 78 through 80 No H-bonds generated for 'chain 'FD' and resid 78 through 80' Processing helix chain 'FD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUFD 85 " --> pdb=" O ASNFD 81 " (cutoff:3.500A) Processing helix chain 'FD' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGFD 142 " --> pdb=" O ALAFD 138 " (cutoff:3.500A) Processing helix chain 'FD' and resid 168 through 170 No H-bonds generated for 'chain 'FD' and resid 168 through 170' Processing helix chain 'FD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAFD 175 " --> pdb=" O GLUFD 171 " (cutoff:3.500A) Processing helix chain 'FE' and resid 35 through 55 Processing helix chain 'FE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALAFE 71 " --> pdb=" O THRFE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRFE 77 " --> pdb=" O GLUFE 73 " (cutoff:3.500A) Processing helix chain 'FE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUFE 85 " --> pdb=" O ASNFE 81 " (cutoff:3.500A) Processing helix chain 'FE' and resid 136 through 155 Processing helix chain 'FE' and resid 168 through 170 No H-bonds generated for 'chain 'FE' and resid 168 through 170' Processing helix chain 'FE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUFE 178 " --> pdb=" O VALFE 174 " (cutoff:3.500A) Processing helix chain 'FF' and resid 35 through 55 Processing helix chain 'FF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAFF 71 " --> pdb=" O THRFF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRFF 77 " --> pdb=" O GLUFF 73 " (cutoff:3.500A) Processing helix chain 'FF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUFF 85 " --> pdb=" O ASNFF 81 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLYFF 102 " --> pdb=" O LYSFF 98 " (cutoff:3.500A) Processing helix chain 'FF' and resid 136 through 155 Processing helix chain 'FF' and resid 157 through 160 Processing helix chain 'FF' and resid 168 through 170 No H-bonds generated for 'chain 'FF' and resid 168 through 170' Processing helix chain 'FF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALAFF 175 " --> pdb=" O GLUFF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUFF 178 " --> pdb=" O VALFF 174 " (cutoff:3.500A) Processing helix chain 'FG' and resid 35 through 55 Processing helix chain 'FG' and resid 67 through 75 Processing helix chain 'FG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUFG 85 " --> pdb=" O ASNFG 81 " (cutoff:3.500A) Processing helix chain 'FG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGFG 142 " --> pdb=" O ALAFG 138 " (cutoff:3.500A) Processing helix chain 'FG' and resid 172 through 181 removed outlier: 3.808A pdb=" N GLUFG 178 " --> pdb=" O VALFG 174 " (cutoff:3.500A) Processing helix chain 'FH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPFH 37 " --> pdb=" O THRFH 33 " (cutoff:3.500A) Processing helix chain 'FH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAFH 71 " --> pdb=" O THRFH 67 " (cutoff:3.500A) Processing helix chain 'FH' and resid 81 through 102 Processing helix chain 'FH' and resid 136 through 155 Processing helix chain 'FH' and resid 157 through 159 No H-bonds generated for 'chain 'FH' and resid 157 through 159' Processing helix chain 'FH' and resid 168 through 170 No H-bonds generated for 'chain 'FH' and resid 168 through 170' Processing helix chain 'FH' and resid 171 through 182 removed outlier: 3.656A pdb=" N GLUFH 178 " --> pdb=" O VALFH 174 " (cutoff:3.500A) Processing helix chain 'FI' and resid 33 through 55 removed outlier: 4.459A pdb=" N ASPFI 37 " --> pdb=" O THRFI 33 " (cutoff:3.500A) Processing helix chain 'FI' and resid 67 through 77 Processing helix chain 'FI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUFI 85 " --> pdb=" O ASNFI 81 " (cutoff:3.500A) Processing helix chain 'FI' and resid 136 through 155 Processing helix chain 'FI' and resid 157 through 159 No H-bonds generated for 'chain 'FI' and resid 157 through 159' Processing helix chain 'FI' and resid 168 through 170 No H-bonds generated for 'chain 'FI' and resid 168 through 170' Processing helix chain 'FI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALAFI 175 " --> pdb=" O GLUFI 171 " (cutoff:3.500A) Processing helix chain 'FJ' and resid 35 through 55 Processing helix chain 'FJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAFJ 71 " --> pdb=" O THRFJ 67 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THRFJ 77 " --> pdb=" O GLUFJ 73 " (cutoff:3.500A) Processing helix chain 'FJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUFJ 85 " --> pdb=" O ASNFJ 81 " (cutoff:3.500A) Processing helix chain 'FJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGFJ 142 " --> pdb=" O ALAFJ 138 " (cutoff:3.500A) Processing helix chain 'FJ' and resid 168 through 170 No H-bonds generated for 'chain 'FJ' and resid 168 through 170' Processing helix chain 'FJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUFJ 178 " --> pdb=" O VALFJ 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEUFJ 179 " --> pdb=" O ALAFJ 175 " (cutoff:3.500A) Processing helix chain 'GA' and resid 35 through 55 Processing helix chain 'GA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALAGA 71 " --> pdb=" O THRGA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRGA 77 " --> pdb=" O GLUGA 73 " (cutoff:3.500A) Processing helix chain 'GA' and resid 81 through 102 removed outlier: 4.048A pdb=" N GLUGA 85 " --> pdb=" O ASNGA 81 " (cutoff:3.500A) Processing helix chain 'GA' and resid 136 through 155 Processing helix chain 'GA' and resid 168 through 170 No H-bonds generated for 'chain 'GA' and resid 168 through 170' Processing helix chain 'GA' and resid 171 through 182 Processing helix chain 'GB' and resid 35 through 55 Processing helix chain 'GB' and resid 67 through 76 Processing helix chain 'GB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUGB 85 " --> pdb=" O ASNGB 81 " (cutoff:3.500A) Processing helix chain 'GB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGGB 142 " --> pdb=" O ALAGB 138 " (cutoff:3.500A) Processing helix chain 'GB' and resid 157 through 159 No H-bonds generated for 'chain 'GB' and resid 157 through 159' Processing helix chain 'GB' and resid 168 through 170 No H-bonds generated for 'chain 'GB' and resid 168 through 170' Processing helix chain 'GB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAGB 175 " --> pdb=" O GLUGB 171 " (cutoff:3.500A) Processing helix chain 'GC' and resid 35 through 55 Processing helix chain 'GC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRGC 77 " --> pdb=" O GLUGC 73 " (cutoff:3.500A) Processing helix chain 'GC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUGC 85 " --> pdb=" O ASNGC 81 " (cutoff:3.500A) Processing helix chain 'GC' and resid 136 through 155 Processing helix chain 'GC' and resid 157 through 159 No H-bonds generated for 'chain 'GC' and resid 157 through 159' Processing helix chain 'GC' and resid 168 through 170 No H-bonds generated for 'chain 'GC' and resid 168 through 170' Processing helix chain 'GC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAGC 175 " --> pdb=" O GLUGC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUGC 178 " --> pdb=" O VALGC 174 " (cutoff:3.500A) Processing helix chain 'GD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEGD 39 " --> pdb=" O HISGD 35 " (cutoff:3.500A) Processing helix chain 'GD' and resid 67 through 77 Processing helix chain 'GD' and resid 78 through 80 No H-bonds generated for 'chain 'GD' and resid 78 through 80' Processing helix chain 'GD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUGD 85 " --> pdb=" O ASNGD 81 " (cutoff:3.500A) Processing helix chain 'GD' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGGD 142 " --> pdb=" O ALAGD 138 " (cutoff:3.500A) Processing helix chain 'GD' and resid 168 through 170 No H-bonds generated for 'chain 'GD' and resid 168 through 170' Processing helix chain 'GD' and resid 171 through 182 removed outlier: 3.530A pdb=" N ALAGD 175 " --> pdb=" O GLUGD 171 " (cutoff:3.500A) Processing helix chain 'GE' and resid 35 through 55 Processing helix chain 'GE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALAGE 71 " --> pdb=" O THRGE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRGE 77 " --> pdb=" O GLUGE 73 " (cutoff:3.500A) Processing helix chain 'GE' and resid 81 through 102 removed outlier: 3.720A pdb=" N GLUGE 85 " --> pdb=" O ASNGE 81 " (cutoff:3.500A) Processing helix chain 'GE' and resid 136 through 155 Processing helix chain 'GE' and resid 168 through 170 No H-bonds generated for 'chain 'GE' and resid 168 through 170' Processing helix chain 'GE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUGE 178 " --> pdb=" O VALGE 174 " (cutoff:3.500A) Processing helix chain 'GF' and resid 35 through 55 Processing helix chain 'GF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAGF 71 " --> pdb=" O THRGF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRGF 77 " --> pdb=" O GLUGF 73 " (cutoff:3.500A) Processing helix chain 'GF' and resid 81 through 102 removed outlier: 4.025A pdb=" N GLUGF 85 " --> pdb=" O ASNGF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYGF 102 " --> pdb=" O LYSGF 98 " (cutoff:3.500A) Processing helix chain 'GF' and resid 136 through 155 Processing helix chain 'GF' and resid 157 through 160 Processing helix chain 'GF' and resid 168 through 170 No H-bonds generated for 'chain 'GF' and resid 168 through 170' Processing helix chain 'GF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALAGF 175 " --> pdb=" O GLUGF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUGF 178 " --> pdb=" O VALGF 174 " (cutoff:3.500A) Processing helix chain 'GG' and resid 35 through 55 Processing helix chain 'GG' and resid 67 through 75 Processing helix chain 'GG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUGG 85 " --> pdb=" O ASNGG 81 " (cutoff:3.500A) Processing helix chain 'GG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGGG 142 " --> pdb=" O ALAGG 138 " (cutoff:3.500A) Processing helix chain 'GG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUGG 178 " --> pdb=" O VALGG 174 " (cutoff:3.500A) Processing helix chain 'GH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPGH 37 " --> pdb=" O THRGH 33 " (cutoff:3.500A) Processing helix chain 'GH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAGH 71 " --> pdb=" O THRGH 67 " (cutoff:3.500A) Processing helix chain 'GH' and resid 81 through 102 Processing helix chain 'GH' and resid 136 through 155 Processing helix chain 'GH' and resid 157 through 159 No H-bonds generated for 'chain 'GH' and resid 157 through 159' Processing helix chain 'GH' and resid 168 through 170 No H-bonds generated for 'chain 'GH' and resid 168 through 170' Processing helix chain 'GH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUGH 178 " --> pdb=" O VALGH 174 " (cutoff:3.500A) Processing helix chain 'GI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPGI 37 " --> pdb=" O THRGI 33 " (cutoff:3.500A) Processing helix chain 'GI' and resid 67 through 77 Processing helix chain 'GI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUGI 85 " --> pdb=" O ASNGI 81 " (cutoff:3.500A) Processing helix chain 'GI' and resid 136 through 155 Processing helix chain 'GI' and resid 157 through 159 No H-bonds generated for 'chain 'GI' and resid 157 through 159' Processing helix chain 'GI' and resid 168 through 170 No H-bonds generated for 'chain 'GI' and resid 168 through 170' Processing helix chain 'GI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALAGI 175 " --> pdb=" O GLUGI 171 " (cutoff:3.500A) Processing helix chain 'GJ' and resid 35 through 55 Processing helix chain 'GJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAGJ 71 " --> pdb=" O THRGJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRGJ 77 " --> pdb=" O GLUGJ 73 " (cutoff:3.500A) Processing helix chain 'GJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUGJ 85 " --> pdb=" O ASNGJ 81 " (cutoff:3.500A) Processing helix chain 'GJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGGJ 142 " --> pdb=" O ALAGJ 138 " (cutoff:3.500A) Processing helix chain 'GJ' and resid 168 through 170 No H-bonds generated for 'chain 'GJ' and resid 168 through 170' Processing helix chain 'GJ' and resid 171 through 182 removed outlier: 3.961A pdb=" N GLUGJ 178 " --> pdb=" O VALGJ 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEUGJ 179 " --> pdb=" O ALAGJ 175 " (cutoff:3.500A) Processing helix chain 'HA' and resid 35 through 55 Processing helix chain 'HA' and resid 67 through 77 removed outlier: 3.614A pdb=" N ALAHA 71 " --> pdb=" O THRHA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRHA 77 " --> pdb=" O GLUHA 73 " (cutoff:3.500A) Processing helix chain 'HA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUHA 85 " --> pdb=" O ASNHA 81 " (cutoff:3.500A) Processing helix chain 'HA' and resid 136 through 155 Processing helix chain 'HA' and resid 168 through 170 No H-bonds generated for 'chain 'HA' and resid 168 through 170' Processing helix chain 'HA' and resid 171 through 182 Processing helix chain 'HB' and resid 35 through 55 Processing helix chain 'HB' and resid 67 through 76 Processing helix chain 'HB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUHB 85 " --> pdb=" O ASNHB 81 " (cutoff:3.500A) Processing helix chain 'HB' and resid 136 through 155 removed outlier: 3.653A pdb=" N ARGHB 142 " --> pdb=" O ALAHB 138 " (cutoff:3.500A) Processing helix chain 'HB' and resid 157 through 159 No H-bonds generated for 'chain 'HB' and resid 157 through 159' Processing helix chain 'HB' and resid 168 through 170 No H-bonds generated for 'chain 'HB' and resid 168 through 170' Processing helix chain 'HB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAHB 175 " --> pdb=" O GLUHB 171 " (cutoff:3.500A) Processing helix chain 'HC' and resid 35 through 55 Processing helix chain 'HC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRHC 77 " --> pdb=" O GLUHC 73 " (cutoff:3.500A) Processing helix chain 'HC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUHC 85 " --> pdb=" O ASNHC 81 " (cutoff:3.500A) Processing helix chain 'HC' and resid 136 through 155 Processing helix chain 'HC' and resid 157 through 159 No H-bonds generated for 'chain 'HC' and resid 157 through 159' Processing helix chain 'HC' and resid 168 through 170 No H-bonds generated for 'chain 'HC' and resid 168 through 170' Processing helix chain 'HC' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAHC 175 " --> pdb=" O GLUHC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUHC 178 " --> pdb=" O VALHC 174 " (cutoff:3.500A) Processing helix chain 'HD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEHD 39 " --> pdb=" O HISHD 35 " (cutoff:3.500A) Processing helix chain 'HD' and resid 67 through 77 Processing helix chain 'HD' and resid 78 through 80 No H-bonds generated for 'chain 'HD' and resid 78 through 80' Processing helix chain 'HD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUHD 85 " --> pdb=" O ASNHD 81 " (cutoff:3.500A) Processing helix chain 'HD' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGHD 142 " --> pdb=" O ALAHD 138 " (cutoff:3.500A) Processing helix chain 'HD' and resid 168 through 170 No H-bonds generated for 'chain 'HD' and resid 168 through 170' Processing helix chain 'HD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAHD 175 " --> pdb=" O GLUHD 171 " (cutoff:3.500A) Processing helix chain 'HE' and resid 35 through 55 Processing helix chain 'HE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALAHE 71 " --> pdb=" O THRHE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRHE 77 " --> pdb=" O GLUHE 73 " (cutoff:3.500A) Processing helix chain 'HE' and resid 81 through 102 removed outlier: 3.722A pdb=" N GLUHE 85 " --> pdb=" O ASNHE 81 " (cutoff:3.500A) Processing helix chain 'HE' and resid 136 through 155 Processing helix chain 'HE' and resid 168 through 170 No H-bonds generated for 'chain 'HE' and resid 168 through 170' Processing helix chain 'HE' and resid 171 through 182 removed outlier: 3.628A pdb=" N GLUHE 178 " --> pdb=" O VALHE 174 " (cutoff:3.500A) Processing helix chain 'HF' and resid 35 through 55 Processing helix chain 'HF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAHF 71 " --> pdb=" O THRHF 67 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N THRHF 77 " --> pdb=" O GLUHF 73 " (cutoff:3.500A) Processing helix chain 'HF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUHF 85 " --> pdb=" O ASNHF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYHF 102 " --> pdb=" O LYSHF 98 " (cutoff:3.500A) Processing helix chain 'HF' and resid 136 through 155 Processing helix chain 'HF' and resid 157 through 160 Processing helix chain 'HF' and resid 168 through 170 No H-bonds generated for 'chain 'HF' and resid 168 through 170' Processing helix chain 'HF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALAHF 175 " --> pdb=" O GLUHF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLUHF 178 " --> pdb=" O VALHF 174 " (cutoff:3.500A) Processing helix chain 'HG' and resid 35 through 55 Processing helix chain 'HG' and resid 67 through 75 Processing helix chain 'HG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUHG 85 " --> pdb=" O ASNHG 81 " (cutoff:3.500A) Processing helix chain 'HG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGHG 142 " --> pdb=" O ALAHG 138 " (cutoff:3.500A) Processing helix chain 'HG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUHG 178 " --> pdb=" O VALHG 174 " (cutoff:3.500A) Processing helix chain 'HH' and resid 33 through 55 removed outlier: 4.628A pdb=" N ASPHH 37 " --> pdb=" O THRHH 33 " (cutoff:3.500A) Processing helix chain 'HH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAHH 71 " --> pdb=" O THRHH 67 " (cutoff:3.500A) Processing helix chain 'HH' and resid 81 through 102 Processing helix chain 'HH' and resid 136 through 155 Processing helix chain 'HH' and resid 157 through 159 No H-bonds generated for 'chain 'HH' and resid 157 through 159' Processing helix chain 'HH' and resid 168 through 170 No H-bonds generated for 'chain 'HH' and resid 168 through 170' Processing helix chain 'HH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUHH 178 " --> pdb=" O VALHH 174 " (cutoff:3.500A) Processing helix chain 'HI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPHI 37 " --> pdb=" O THRHI 33 " (cutoff:3.500A) Processing helix chain 'HI' and resid 67 through 77 Processing helix chain 'HI' and resid 81 through 102 removed outlier: 3.651A pdb=" N GLUHI 85 " --> pdb=" O ASNHI 81 " (cutoff:3.500A) Processing helix chain 'HI' and resid 136 through 155 Processing helix chain 'HI' and resid 157 through 159 No H-bonds generated for 'chain 'HI' and resid 157 through 159' Processing helix chain 'HI' and resid 168 through 170 No H-bonds generated for 'chain 'HI' and resid 168 through 170' Processing helix chain 'HI' and resid 171 through 182 removed outlier: 3.677A pdb=" N ALAHI 175 " --> pdb=" O GLUHI 171 " (cutoff:3.500A) Processing helix chain 'HJ' and resid 35 through 55 Processing helix chain 'HJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAHJ 71 " --> pdb=" O THRHJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRHJ 77 " --> pdb=" O GLUHJ 73 " (cutoff:3.500A) Processing helix chain 'HJ' and resid 81 through 102 removed outlier: 3.867A pdb=" N GLUHJ 85 " --> pdb=" O ASNHJ 81 " (cutoff:3.500A) Processing helix chain 'HJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGHJ 142 " --> pdb=" O ALAHJ 138 " (cutoff:3.500A) Processing helix chain 'HJ' and resid 168 through 170 No H-bonds generated for 'chain 'HJ' and resid 168 through 170' Processing helix chain 'HJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUHJ 178 " --> pdb=" O VALHJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUHJ 179 " --> pdb=" O ALAHJ 175 " (cutoff:3.500A) Processing helix chain 'IA' and resid 35 through 55 Processing helix chain 'IA' and resid 67 through 77 removed outlier: 3.614A pdb=" N ALAIA 71 " --> pdb=" O THRIA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRIA 77 " --> pdb=" O GLUIA 73 " (cutoff:3.500A) Processing helix chain 'IA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUIA 85 " --> pdb=" O ASNIA 81 " (cutoff:3.500A) Processing helix chain 'IA' and resid 136 through 155 Processing helix chain 'IA' and resid 168 through 170 No H-bonds generated for 'chain 'IA' and resid 168 through 170' Processing helix chain 'IA' and resid 171 through 182 Processing helix chain 'IB' and resid 35 through 55 Processing helix chain 'IB' and resid 67 through 76 Processing helix chain 'IB' and resid 81 through 102 removed outlier: 4.038A pdb=" N GLUIB 85 " --> pdb=" O ASNIB 81 " (cutoff:3.500A) Processing helix chain 'IB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGIB 142 " --> pdb=" O ALAIB 138 " (cutoff:3.500A) Processing helix chain 'IB' and resid 157 through 159 No H-bonds generated for 'chain 'IB' and resid 157 through 159' Processing helix chain 'IB' and resid 168 through 170 No H-bonds generated for 'chain 'IB' and resid 168 through 170' Processing helix chain 'IB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAIB 175 " --> pdb=" O GLUIB 171 " (cutoff:3.500A) Processing helix chain 'IC' and resid 35 through 55 Processing helix chain 'IC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRIC 77 " --> pdb=" O GLUIC 73 " (cutoff:3.500A) Processing helix chain 'IC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUIC 85 " --> pdb=" O ASNIC 81 " (cutoff:3.500A) Processing helix chain 'IC' and resid 136 through 155 Processing helix chain 'IC' and resid 157 through 159 No H-bonds generated for 'chain 'IC' and resid 157 through 159' Processing helix chain 'IC' and resid 168 through 170 No H-bonds generated for 'chain 'IC' and resid 168 through 170' Processing helix chain 'IC' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAIC 175 " --> pdb=" O GLUIC 171 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLUIC 178 " --> pdb=" O VALIC 174 " (cutoff:3.500A) Processing helix chain 'ID' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEID 39 " --> pdb=" O HISID 35 " (cutoff:3.500A) Processing helix chain 'ID' and resid 67 through 77 Processing helix chain 'ID' and resid 78 through 80 No H-bonds generated for 'chain 'ID' and resid 78 through 80' Processing helix chain 'ID' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUID 85 " --> pdb=" O ASNID 81 " (cutoff:3.500A) Processing helix chain 'ID' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGID 142 " --> pdb=" O ALAID 138 " (cutoff:3.500A) Processing helix chain 'ID' and resid 168 through 170 No H-bonds generated for 'chain 'ID' and resid 168 through 170' Processing helix chain 'ID' and resid 171 through 182 removed outlier: 3.528A pdb=" N ALAID 175 " --> pdb=" O GLUID 171 " (cutoff:3.500A) Processing helix chain 'IE' and resid 35 through 55 Processing helix chain 'IE' and resid 67 through 77 removed outlier: 3.752A pdb=" N ALAIE 71 " --> pdb=" O THRIE 67 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THRIE 77 " --> pdb=" O GLUIE 73 " (cutoff:3.500A) Processing helix chain 'IE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUIE 85 " --> pdb=" O ASNIE 81 " (cutoff:3.500A) Processing helix chain 'IE' and resid 136 through 155 Processing helix chain 'IE' and resid 168 through 170 No H-bonds generated for 'chain 'IE' and resid 168 through 170' Processing helix chain 'IE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLUIE 178 " --> pdb=" O VALIE 174 " (cutoff:3.500A) Processing helix chain 'IF' and resid 35 through 55 Processing helix chain 'IF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAIF 71 " --> pdb=" O THRIF 67 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N THRIF 77 " --> pdb=" O GLUIF 73 " (cutoff:3.500A) Processing helix chain 'IF' and resid 81 through 102 removed outlier: 4.025A pdb=" N GLUIF 85 " --> pdb=" O ASNIF 81 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLYIF 102 " --> pdb=" O LYSIF 98 " (cutoff:3.500A) Processing helix chain 'IF' and resid 136 through 155 Processing helix chain 'IF' and resid 157 through 160 Processing helix chain 'IF' and resid 168 through 170 No H-bonds generated for 'chain 'IF' and resid 168 through 170' Processing helix chain 'IF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALAIF 175 " --> pdb=" O GLUIF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUIF 178 " --> pdb=" O VALIF 174 " (cutoff:3.500A) Processing helix chain 'IG' and resid 35 through 55 Processing helix chain 'IG' and resid 67 through 75 Processing helix chain 'IG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUIG 85 " --> pdb=" O ASNIG 81 " (cutoff:3.500A) Processing helix chain 'IG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGIG 142 " --> pdb=" O ALAIG 138 " (cutoff:3.500A) Processing helix chain 'IG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUIG 178 " --> pdb=" O VALIG 174 " (cutoff:3.500A) Processing helix chain 'IH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPIH 37 " --> pdb=" O THRIH 33 " (cutoff:3.500A) Processing helix chain 'IH' and resid 67 through 75 removed outlier: 3.591A pdb=" N ALAIH 71 " --> pdb=" O THRIH 67 " (cutoff:3.500A) Processing helix chain 'IH' and resid 81 through 102 Processing helix chain 'IH' and resid 136 through 155 Processing helix chain 'IH' and resid 157 through 159 No H-bonds generated for 'chain 'IH' and resid 157 through 159' Processing helix chain 'IH' and resid 168 through 170 No H-bonds generated for 'chain 'IH' and resid 168 through 170' Processing helix chain 'IH' and resid 171 through 182 removed outlier: 3.656A pdb=" N GLUIH 178 " --> pdb=" O VALIH 174 " (cutoff:3.500A) Processing helix chain 'II' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPII 37 " --> pdb=" O THRII 33 " (cutoff:3.500A) Processing helix chain 'II' and resid 67 through 77 Processing helix chain 'II' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUII 85 " --> pdb=" O ASNII 81 " (cutoff:3.500A) Processing helix chain 'II' and resid 136 through 155 Processing helix chain 'II' and resid 157 through 159 No H-bonds generated for 'chain 'II' and resid 157 through 159' Processing helix chain 'II' and resid 168 through 170 No H-bonds generated for 'chain 'II' and resid 168 through 170' Processing helix chain 'II' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALAII 175 " --> pdb=" O GLUII 171 " (cutoff:3.500A) Processing helix chain 'IJ' and resid 35 through 55 Processing helix chain 'IJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAIJ 71 " --> pdb=" O THRIJ 67 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THRIJ 77 " --> pdb=" O GLUIJ 73 " (cutoff:3.500A) Processing helix chain 'IJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUIJ 85 " --> pdb=" O ASNIJ 81 " (cutoff:3.500A) Processing helix chain 'IJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGIJ 142 " --> pdb=" O ALAIJ 138 " (cutoff:3.500A) Processing helix chain 'IJ' and resid 168 through 170 No H-bonds generated for 'chain 'IJ' and resid 168 through 170' Processing helix chain 'IJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUIJ 178 " --> pdb=" O VALIJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUIJ 179 " --> pdb=" O ALAIJ 175 " (cutoff:3.500A) Processing helix chain 'JA' and resid 35 through 55 Processing helix chain 'JA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALAJA 71 " --> pdb=" O THRJA 67 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N THRJA 77 " --> pdb=" O GLUJA 73 " (cutoff:3.500A) Processing helix chain 'JA' and resid 81 through 102 removed outlier: 4.048A pdb=" N GLUJA 85 " --> pdb=" O ASNJA 81 " (cutoff:3.500A) Processing helix chain 'JA' and resid 136 through 155 Processing helix chain 'JA' and resid 168 through 170 No H-bonds generated for 'chain 'JA' and resid 168 through 170' Processing helix chain 'JA' and resid 171 through 182 Processing helix chain 'JB' and resid 35 through 55 Processing helix chain 'JB' and resid 67 through 76 Processing helix chain 'JB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUJB 85 " --> pdb=" O ASNJB 81 " (cutoff:3.500A) Processing helix chain 'JB' and resid 136 through 155 removed outlier: 3.655A pdb=" N ARGJB 142 " --> pdb=" O ALAJB 138 " (cutoff:3.500A) Processing helix chain 'JB' and resid 157 through 159 No H-bonds generated for 'chain 'JB' and resid 157 through 159' Processing helix chain 'JB' and resid 168 through 170 No H-bonds generated for 'chain 'JB' and resid 168 through 170' Processing helix chain 'JB' and resid 171 through 182 removed outlier: 3.507A pdb=" N ALAJB 175 " --> pdb=" O GLUJB 171 " (cutoff:3.500A) Processing helix chain 'JC' and resid 35 through 55 Processing helix chain 'JC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRJC 77 " --> pdb=" O GLUJC 73 " (cutoff:3.500A) Processing helix chain 'JC' and resid 81 through 102 removed outlier: 4.057A pdb=" N GLUJC 85 " --> pdb=" O ASNJC 81 " (cutoff:3.500A) Processing helix chain 'JC' and resid 136 through 155 Processing helix chain 'JC' and resid 157 through 159 No H-bonds generated for 'chain 'JC' and resid 157 through 159' Processing helix chain 'JC' and resid 168 through 170 No H-bonds generated for 'chain 'JC' and resid 168 through 170' Processing helix chain 'JC' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAJC 175 " --> pdb=" O GLUJC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUJC 178 " --> pdb=" O VALJC 174 " (cutoff:3.500A) Processing helix chain 'JD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEJD 39 " --> pdb=" O HISJD 35 " (cutoff:3.500A) Processing helix chain 'JD' and resid 67 through 77 Processing helix chain 'JD' and resid 78 through 80 No H-bonds generated for 'chain 'JD' and resid 78 through 80' Processing helix chain 'JD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUJD 85 " --> pdb=" O ASNJD 81 " (cutoff:3.500A) Processing helix chain 'JD' and resid 136 through 154 removed outlier: 4.195A pdb=" N ARGJD 142 " --> pdb=" O ALAJD 138 " (cutoff:3.500A) Processing helix chain 'JD' and resid 168 through 170 No H-bonds generated for 'chain 'JD' and resid 168 through 170' Processing helix chain 'JD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAJD 175 " --> pdb=" O GLUJD 171 " (cutoff:3.500A) Processing helix chain 'JE' and resid 35 through 55 Processing helix chain 'JE' and resid 67 through 77 removed outlier: 3.752A pdb=" N ALAJE 71 " --> pdb=" O THRJE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRJE 77 " --> pdb=" O GLUJE 73 " (cutoff:3.500A) Processing helix chain 'JE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLUJE 85 " --> pdb=" O ASNJE 81 " (cutoff:3.500A) Processing helix chain 'JE' and resid 136 through 155 Processing helix chain 'JE' and resid 168 through 170 No H-bonds generated for 'chain 'JE' and resid 168 through 170' Processing helix chain 'JE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLUJE 178 " --> pdb=" O VALJE 174 " (cutoff:3.500A) Processing helix chain 'JF' and resid 35 through 55 Processing helix chain 'JF' and resid 67 through 77 removed outlier: 3.695A pdb=" N ALAJF 71 " --> pdb=" O THRJF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRJF 77 " --> pdb=" O GLUJF 73 " (cutoff:3.500A) Processing helix chain 'JF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUJF 85 " --> pdb=" O ASNJF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYJF 102 " --> pdb=" O LYSJF 98 " (cutoff:3.500A) Processing helix chain 'JF' and resid 136 through 155 Processing helix chain 'JF' and resid 157 through 160 Processing helix chain 'JF' and resid 168 through 170 No H-bonds generated for 'chain 'JF' and resid 168 through 170' Processing helix chain 'JF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALAJF 175 " --> pdb=" O GLUJF 171 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLUJF 178 " --> pdb=" O VALJF 174 " (cutoff:3.500A) Processing helix chain 'JG' and resid 35 through 55 Processing helix chain 'JG' and resid 67 through 75 Processing helix chain 'JG' and resid 81 through 102 removed outlier: 3.769A pdb=" N GLUJG 85 " --> pdb=" O ASNJG 81 " (cutoff:3.500A) Processing helix chain 'JG' and resid 136 through 155 removed outlier: 4.455A pdb=" N ARGJG 142 " --> pdb=" O ALAJG 138 " (cutoff:3.500A) Processing helix chain 'JG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLUJG 178 " --> pdb=" O VALJG 174 " (cutoff:3.500A) Processing helix chain 'JH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPJH 37 " --> pdb=" O THRJH 33 " (cutoff:3.500A) Processing helix chain 'JH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAJH 71 " --> pdb=" O THRJH 67 " (cutoff:3.500A) Processing helix chain 'JH' and resid 81 through 102 Processing helix chain 'JH' and resid 136 through 155 Processing helix chain 'JH' and resid 157 through 159 No H-bonds generated for 'chain 'JH' and resid 157 through 159' Processing helix chain 'JH' and resid 168 through 170 No H-bonds generated for 'chain 'JH' and resid 168 through 170' Processing helix chain 'JH' and resid 171 through 182 removed outlier: 3.657A pdb=" N GLUJH 178 " --> pdb=" O VALJH 174 " (cutoff:3.500A) Processing helix chain 'JI' and resid 33 through 55 removed outlier: 4.457A pdb=" N ASPJI 37 " --> pdb=" O THRJI 33 " (cutoff:3.500A) Processing helix chain 'JI' and resid 67 through 77 Processing helix chain 'JI' and resid 81 through 102 removed outlier: 3.652A pdb=" N GLUJI 85 " --> pdb=" O ASNJI 81 " (cutoff:3.500A) Processing helix chain 'JI' and resid 136 through 155 Processing helix chain 'JI' and resid 157 through 159 No H-bonds generated for 'chain 'JI' and resid 157 through 159' Processing helix chain 'JI' and resid 168 through 170 No H-bonds generated for 'chain 'JI' and resid 168 through 170' Processing helix chain 'JI' and resid 171 through 182 removed outlier: 3.677A pdb=" N ALAJI 175 " --> pdb=" O GLUJI 171 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 35 through 55 Processing helix chain 'JJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAJJ 71 " --> pdb=" O THRJJ 67 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THRJJ 77 " --> pdb=" O GLUJJ 73 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 81 through 102 removed outlier: 3.865A pdb=" N GLUJJ 85 " --> pdb=" O ASNJJ 81 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGJJ 142 " --> pdb=" O ALAJJ 138 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 168 through 170 No H-bonds generated for 'chain 'JJ' and resid 168 through 170' Processing helix chain 'JJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLUJJ 178 " --> pdb=" O VALJJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUJJ 179 " --> pdb=" O ALAJJ 175 " (cutoff:3.500A) Processing helix chain 'KA' and resid 35 through 55 Processing helix chain 'KA' and resid 67 through 77 removed outlier: 3.614A pdb=" N ALAKA 71 " --> pdb=" O THRKA 67 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N THRKA 77 " --> pdb=" O GLUKA 73 " (cutoff:3.500A) Processing helix chain 'KA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLUKA 85 " --> pdb=" O ASNKA 81 " (cutoff:3.500A) Processing helix chain 'KA' and resid 136 through 155 Processing helix chain 'KA' and resid 168 through 170 No H-bonds generated for 'chain 'KA' and resid 168 through 170' Processing helix chain 'KA' and resid 171 through 182 Processing helix chain 'KB' and resid 35 through 55 Processing helix chain 'KB' and resid 67 through 76 Processing helix chain 'KB' and resid 81 through 102 removed outlier: 4.037A pdb=" N GLUKB 85 " --> pdb=" O ASNKB 81 " (cutoff:3.500A) Processing helix chain 'KB' and resid 136 through 155 removed outlier: 3.654A pdb=" N ARGKB 142 " --> pdb=" O ALAKB 138 " (cutoff:3.500A) Processing helix chain 'KB' and resid 157 through 159 No H-bonds generated for 'chain 'KB' and resid 157 through 159' Processing helix chain 'KB' and resid 168 through 170 No H-bonds generated for 'chain 'KB' and resid 168 through 170' Processing helix chain 'KB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALAKB 175 " --> pdb=" O GLUKB 171 " (cutoff:3.500A) Processing helix chain 'KC' and resid 35 through 55 Processing helix chain 'KC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRKC 77 " --> pdb=" O GLUKC 73 " (cutoff:3.500A) Processing helix chain 'KC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLUKC 85 " --> pdb=" O ASNKC 81 " (cutoff:3.500A) Processing helix chain 'KC' and resid 136 through 155 Processing helix chain 'KC' and resid 157 through 159 No H-bonds generated for 'chain 'KC' and resid 157 through 159' Processing helix chain 'KC' and resid 168 through 170 No H-bonds generated for 'chain 'KC' and resid 168 through 170' Processing helix chain 'KC' and resid 171 through 182 removed outlier: 3.508A pdb=" N ALAKC 175 " --> pdb=" O GLUKC 171 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLUKC 178 " --> pdb=" O VALKC 174 " (cutoff:3.500A) Processing helix chain 'KD' and resid 33 through 55 removed outlier: 3.990A pdb=" N ILEKD 39 " --> pdb=" O HISKD 35 " (cutoff:3.500A) Processing helix chain 'KD' and resid 67 through 77 Processing helix chain 'KD' and resid 78 through 80 No H-bonds generated for 'chain 'KD' and resid 78 through 80' Processing helix chain 'KD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLUKD 85 " --> pdb=" O ASNKD 81 " (cutoff:3.500A) Processing helix chain 'KD' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGKD 142 " --> pdb=" O ALAKD 138 " (cutoff:3.500A) Processing helix chain 'KD' and resid 168 through 170 No H-bonds generated for 'chain 'KD' and resid 168 through 170' Processing helix chain 'KD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALAKD 175 " --> pdb=" O GLUKD 171 " (cutoff:3.500A) Processing helix chain 'KE' and resid 35 through 55 Processing helix chain 'KE' and resid 67 through 77 removed outlier: 3.752A pdb=" N ALAKE 71 " --> pdb=" O THRKE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRKE 77 " --> pdb=" O GLUKE 73 " (cutoff:3.500A) Processing helix chain 'KE' and resid 81 through 102 removed outlier: 3.720A pdb=" N GLUKE 85 " --> pdb=" O ASNKE 81 " (cutoff:3.500A) Processing helix chain 'KE' and resid 136 through 155 Processing helix chain 'KE' and resid 168 through 170 No H-bonds generated for 'chain 'KE' and resid 168 through 170' Processing helix chain 'KE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLUKE 178 " --> pdb=" O VALKE 174 " (cutoff:3.500A) Processing helix chain 'KF' and resid 35 through 55 Processing helix chain 'KF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALAKF 71 " --> pdb=" O THRKF 67 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N THRKF 77 " --> pdb=" O GLUKF 73 " (cutoff:3.500A) Processing helix chain 'KF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLUKF 85 " --> pdb=" O ASNKF 81 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLYKF 102 " --> pdb=" O LYSKF 98 " (cutoff:3.500A) Processing helix chain 'KF' and resid 136 through 155 Processing helix chain 'KF' and resid 157 through 160 Processing helix chain 'KF' and resid 168 through 170 No H-bonds generated for 'chain 'KF' and resid 168 through 170' Processing helix chain 'KF' and resid 171 through 182 removed outlier: 3.569A pdb=" N ALAKF 175 " --> pdb=" O GLUKF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLUKF 178 " --> pdb=" O VALKF 174 " (cutoff:3.500A) Processing helix chain 'KG' and resid 35 through 55 Processing helix chain 'KG' and resid 67 through 75 Processing helix chain 'KG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLUKG 85 " --> pdb=" O ASNKG 81 " (cutoff:3.500A) Processing helix chain 'KG' and resid 136 through 155 removed outlier: 4.454A pdb=" N ARGKG 142 " --> pdb=" O ALAKG 138 " (cutoff:3.500A) Processing helix chain 'KG' and resid 172 through 181 removed outlier: 3.808A pdb=" N GLUKG 178 " --> pdb=" O VALKG 174 " (cutoff:3.500A) Processing helix chain 'KH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPKH 37 " --> pdb=" O THRKH 33 " (cutoff:3.500A) Processing helix chain 'KH' and resid 67 through 75 removed outlier: 3.592A pdb=" N ALAKH 71 " --> pdb=" O THRKH 67 " (cutoff:3.500A) Processing helix chain 'KH' and resid 81 through 102 Processing helix chain 'KH' and resid 136 through 155 Processing helix chain 'KH' and resid 157 through 159 No H-bonds generated for 'chain 'KH' and resid 157 through 159' Processing helix chain 'KH' and resid 168 through 170 No H-bonds generated for 'chain 'KH' and resid 168 through 170' Processing helix chain 'KH' and resid 171 through 182 removed outlier: 3.656A pdb=" N GLUKH 178 " --> pdb=" O VALKH 174 " (cutoff:3.500A) Processing helix chain 'KI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPKI 37 " --> pdb=" O THRKI 33 " (cutoff:3.500A) Processing helix chain 'KI' and resid 67 through 77 Processing helix chain 'KI' and resid 81 through 102 removed outlier: 3.651A pdb=" N GLUKI 85 " --> pdb=" O ASNKI 81 " (cutoff:3.500A) Processing helix chain 'KI' and resid 136 through 155 Processing helix chain 'KI' and resid 157 through 159 No H-bonds generated for 'chain 'KI' and resid 157 through 159' Processing helix chain 'KI' and resid 168 through 170 No H-bonds generated for 'chain 'KI' and resid 168 through 170' Processing helix chain 'KI' and resid 171 through 182 removed outlier: 3.678A pdb=" N ALAKI 175 " --> pdb=" O GLUKI 171 " (cutoff:3.500A) Processing helix chain 'KJ' and resid 35 through 55 Processing helix chain 'KJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALAKJ 71 " --> pdb=" O THRKJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRKJ 77 " --> pdb=" O GLUKJ 73 " (cutoff:3.500A) Processing helix chain 'KJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLUKJ 85 " --> pdb=" O ASNKJ 81 " (cutoff:3.500A) Processing helix chain 'KJ' and resid 136 through 154 removed outlier: 3.729A pdb=" N ARGKJ 142 " --> pdb=" O ALAKJ 138 " (cutoff:3.500A) Processing helix chain 'KJ' and resid 168 through 170 No H-bonds generated for 'chain 'KJ' and resid 168 through 170' Processing helix chain 'KJ' and resid 171 through 182 removed outlier: 3.963A pdb=" N GLUKJ 178 " --> pdb=" O VALKJ 174 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUKJ 179 " --> pdb=" O ALAKJ 175 " (cutoff:3.500A) Processing helix chain 'LA' and resid 35 through 55 Processing helix chain 'LA' and resid 67 through 77 removed outlier: 3.615A pdb=" N ALALA 71 " --> pdb=" O THRLA 67 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N THRLA 77 " --> pdb=" O GLULA 73 " (cutoff:3.500A) Processing helix chain 'LA' and resid 81 through 102 removed outlier: 4.049A pdb=" N GLULA 85 " --> pdb=" O ASNLA 81 " (cutoff:3.500A) Processing helix chain 'LA' and resid 136 through 155 Processing helix chain 'LA' and resid 168 through 170 No H-bonds generated for 'chain 'LA' and resid 168 through 170' Processing helix chain 'LA' and resid 171 through 182 Processing helix chain 'LB' and resid 35 through 55 Processing helix chain 'LB' and resid 67 through 76 Processing helix chain 'LB' and resid 81 through 102 removed outlier: 4.038A pdb=" N GLULB 85 " --> pdb=" O ASNLB 81 " (cutoff:3.500A) Processing helix chain 'LB' and resid 136 through 155 removed outlier: 3.655A pdb=" N ARGLB 142 " --> pdb=" O ALALB 138 " (cutoff:3.500A) Processing helix chain 'LB' and resid 157 through 159 No H-bonds generated for 'chain 'LB' and resid 157 through 159' Processing helix chain 'LB' and resid 168 through 170 No H-bonds generated for 'chain 'LB' and resid 168 through 170' Processing helix chain 'LB' and resid 171 through 182 removed outlier: 3.506A pdb=" N ALALB 175 " --> pdb=" O GLULB 171 " (cutoff:3.500A) Processing helix chain 'LC' and resid 35 through 55 Processing helix chain 'LC' and resid 67 through 77 removed outlier: 4.059A pdb=" N THRLC 77 " --> pdb=" O GLULC 73 " (cutoff:3.500A) Processing helix chain 'LC' and resid 81 through 102 removed outlier: 4.056A pdb=" N GLULC 85 " --> pdb=" O ASNLC 81 " (cutoff:3.500A) Processing helix chain 'LC' and resid 136 through 155 Processing helix chain 'LC' and resid 157 through 159 No H-bonds generated for 'chain 'LC' and resid 157 through 159' Processing helix chain 'LC' and resid 168 through 170 No H-bonds generated for 'chain 'LC' and resid 168 through 170' Processing helix chain 'LC' and resid 171 through 182 removed outlier: 3.508A pdb=" N ALALC 175 " --> pdb=" O GLULC 171 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLULC 178 " --> pdb=" O VALLC 174 " (cutoff:3.500A) Processing helix chain 'LD' and resid 33 through 55 removed outlier: 3.989A pdb=" N ILELD 39 " --> pdb=" O HISLD 35 " (cutoff:3.500A) Processing helix chain 'LD' and resid 67 through 77 Processing helix chain 'LD' and resid 78 through 80 No H-bonds generated for 'chain 'LD' and resid 78 through 80' Processing helix chain 'LD' and resid 81 through 102 removed outlier: 4.022A pdb=" N GLULD 85 " --> pdb=" O ASNLD 81 " (cutoff:3.500A) Processing helix chain 'LD' and resid 136 through 154 removed outlier: 4.194A pdb=" N ARGLD 142 " --> pdb=" O ALALD 138 " (cutoff:3.500A) Processing helix chain 'LD' and resid 168 through 170 No H-bonds generated for 'chain 'LD' and resid 168 through 170' Processing helix chain 'LD' and resid 171 through 182 removed outlier: 3.529A pdb=" N ALALD 175 " --> pdb=" O GLULD 171 " (cutoff:3.500A) Processing helix chain 'LE' and resid 35 through 55 Processing helix chain 'LE' and resid 67 through 77 removed outlier: 3.753A pdb=" N ALALE 71 " --> pdb=" O THRLE 67 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THRLE 77 " --> pdb=" O GLULE 73 " (cutoff:3.500A) Processing helix chain 'LE' and resid 81 through 102 removed outlier: 3.721A pdb=" N GLULE 85 " --> pdb=" O ASNLE 81 " (cutoff:3.500A) Processing helix chain 'LE' and resid 136 through 155 Processing helix chain 'LE' and resid 168 through 170 No H-bonds generated for 'chain 'LE' and resid 168 through 170' Processing helix chain 'LE' and resid 171 through 182 removed outlier: 3.627A pdb=" N GLULE 178 " --> pdb=" O VALLE 174 " (cutoff:3.500A) Processing helix chain 'LF' and resid 35 through 55 Processing helix chain 'LF' and resid 67 through 77 removed outlier: 3.696A pdb=" N ALALF 71 " --> pdb=" O THRLF 67 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N THRLF 77 " --> pdb=" O GLULF 73 " (cutoff:3.500A) Processing helix chain 'LF' and resid 81 through 102 removed outlier: 4.026A pdb=" N GLULF 85 " --> pdb=" O ASNLF 81 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLYLF 102 " --> pdb=" O LYSLF 98 " (cutoff:3.500A) Processing helix chain 'LF' and resid 136 through 155 Processing helix chain 'LF' and resid 157 through 160 Processing helix chain 'LF' and resid 168 through 170 No H-bonds generated for 'chain 'LF' and resid 168 through 170' Processing helix chain 'LF' and resid 171 through 182 removed outlier: 3.568A pdb=" N ALALF 175 " --> pdb=" O GLULF 171 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLULF 178 " --> pdb=" O VALLF 174 " (cutoff:3.500A) Processing helix chain 'LG' and resid 35 through 55 Processing helix chain 'LG' and resid 67 through 75 Processing helix chain 'LG' and resid 81 through 102 removed outlier: 3.770A pdb=" N GLULG 85 " --> pdb=" O ASNLG 81 " (cutoff:3.500A) Processing helix chain 'LG' and resid 136 through 155 removed outlier: 4.454A pdb=" N ARGLG 142 " --> pdb=" O ALALG 138 " (cutoff:3.500A) Processing helix chain 'LG' and resid 172 through 181 removed outlier: 3.809A pdb=" N GLULG 178 " --> pdb=" O VALLG 174 " (cutoff:3.500A) Processing helix chain 'LH' and resid 33 through 55 removed outlier: 4.627A pdb=" N ASPLH 37 " --> pdb=" O THRLH 33 " (cutoff:3.500A) Processing helix chain 'LH' and resid 67 through 75 removed outlier: 3.591A pdb=" N ALALH 71 " --> pdb=" O THRLH 67 " (cutoff:3.500A) Processing helix chain 'LH' and resid 81 through 102 Processing helix chain 'LH' and resid 136 through 155 Processing helix chain 'LH' and resid 157 through 159 No H-bonds generated for 'chain 'LH' and resid 157 through 159' Processing helix chain 'LH' and resid 168 through 170 No H-bonds generated for 'chain 'LH' and resid 168 through 170' Processing helix chain 'LH' and resid 171 through 182 removed outlier: 3.656A pdb=" N GLULH 178 " --> pdb=" O VALLH 174 " (cutoff:3.500A) Processing helix chain 'LI' and resid 33 through 55 removed outlier: 4.458A pdb=" N ASPLI 37 " --> pdb=" O THRLI 33 " (cutoff:3.500A) Processing helix chain 'LI' and resid 67 through 77 Processing helix chain 'LI' and resid 81 through 102 removed outlier: 3.651A pdb=" N GLULI 85 " --> pdb=" O ASNLI 81 " (cutoff:3.500A) Processing helix chain 'LI' and resid 136 through 155 Processing helix chain 'LI' and resid 157 through 159 No H-bonds generated for 'chain 'LI' and resid 157 through 159' Processing helix chain 'LI' and resid 168 through 170 No H-bonds generated for 'chain 'LI' and resid 168 through 170' Processing helix chain 'LI' and resid 171 through 182 removed outlier: 3.677A pdb=" N ALALI 175 " --> pdb=" O GLULI 171 " (cutoff:3.500A) Processing helix chain 'LJ' and resid 35 through 55 Processing helix chain 'LJ' and resid 67 through 77 removed outlier: 3.697A pdb=" N ALALJ 71 " --> pdb=" O THRLJ 67 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N THRLJ 77 " --> pdb=" O GLULJ 73 " (cutoff:3.500A) Processing helix chain 'LJ' and resid 81 through 102 removed outlier: 3.866A pdb=" N GLULJ 85 " --> pdb=" O ASNLJ 81 " (cutoff:3.500A) Processing helix chain 'LJ' and resid 136 through 154 removed outlier: 3.728A pdb=" N ARGLJ 142 " --> pdb=" O ALALJ 138 " (cutoff:3.500A) Processing helix chain 'LJ' and resid 168 through 170 No H-bonds generated for 'chain 'LJ' and resid 168 through 170' Processing helix chain 'LJ' and resid 171 through 182 removed outlier: 3.962A pdb=" N GLULJ 178 " --> pdb=" O VALLJ 174 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEULJ 179 " --> pdb=" O ALALJ 175 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'AA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THRAA 59 " --> pdb=" O ALAAA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYAA 192 " --> pdb=" O THRAA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYAA 61 " --> pdb=" O GLYAA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUAA 194 " --> pdb=" O GLYAA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEAA 63 " --> pdb=" O LEUAA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYAA 129 " --> pdb=" O ILEAA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEAA 191 " --> pdb=" O GLYAA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALAA 131 " --> pdb=" O ILEAA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALAA 193 " --> pdb=" O VALAA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERAA 133 " --> pdb=" O VALAA 193 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'AA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUAA 115 " --> pdb=" O ILEAB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYAB 129 " --> pdb=" O ILEAB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEAB 191 " --> pdb=" O GLYAB 129 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VALAB 131 " --> pdb=" O ILEAB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALAB 193 " --> pdb=" O VALAB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERAB 133 " --> pdb=" O VALAB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEAB 195 " --> pdb=" O SERAB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRAB 59 " --> pdb=" O ALAAB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYAB 192 " --> pdb=" O THRAB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYAB 61 " --> pdb=" O GLYAB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEUAB 194 " --> pdb=" O GLYAB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEAB 63 " --> pdb=" O LEUAB 194 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'AB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUAB 115 " --> pdb=" O ILEAC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYAC 129 " --> pdb=" O ILEAC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEAC 191 " --> pdb=" O GLYAC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALAC 131 " --> pdb=" O ILEAC 191 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N VALAC 193 " --> pdb=" O VALAC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERAC 133 " --> pdb=" O VALAC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEAC 195 " --> pdb=" O SERAC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRAC 59 " --> pdb=" O ALAAC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYAC 192 " --> pdb=" O THRAC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYAC 61 " --> pdb=" O GLYAC 192 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEUAC 194 " --> pdb=" O GLYAC 61 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ILEAC 63 " --> pdb=" O LEUAC 194 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'AC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUAC 115 " --> pdb=" O LEUAD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGAD 165 " --> pdb=" O GLUAC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRAC 117 " --> pdb=" O ARGAD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYAD 129 " --> pdb=" O ILEAD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEAD 191 " --> pdb=" O GLYAD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALAD 131 " --> pdb=" O ILEAD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALAD 193 " --> pdb=" O VALAD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERAD 133 " --> pdb=" O VALAD 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEAD 195 " --> pdb=" O SERAD 133 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'AD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYAE 129 " --> pdb=" O ILEAE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEAE 191 " --> pdb=" O GLYAE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALAE 131 " --> pdb=" O ILEAE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALAE 193 " --> pdb=" O VALAE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERAE 133 " --> pdb=" O VALAE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILEAE 195 " --> pdb=" O SERAE 133 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'AF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYAF 192 " --> pdb=" O GLYAF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYAF 129 " --> pdb=" O ILEAF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILEAF 191 " --> pdb=" O GLYAF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALAF 131 " --> pdb=" O ILEAF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALAF 193 " --> pdb=" O VALAF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERAF 133 " --> pdb=" O VALAF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEAF 195 " --> pdb=" O SERAF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUAF 163 " --> pdb=" O TYRAJ 117 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'AF' and resid 115 through 117 removed outlier: 6.312A pdb=" N GLUAF 115 " --> pdb=" O LEUAG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGAG 165 " --> pdb=" O GLUAF 115 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYRAF 117 " --> pdb=" O ARGAG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALAG 193 " --> pdb=" O SERAG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRAG 59 " --> pdb=" O ALAAG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYAG 192 " --> pdb=" O THRAG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYAG 61 " --> pdb=" O GLYAG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUAG 194 " --> pdb=" O GLYAG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEAG 63 " --> pdb=" O LEUAG 194 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'AG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUAG 115 " --> pdb=" O ILEAH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALAH 193 " --> pdb=" O SERAH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRAH 59 " --> pdb=" O ALAAH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYAH 192 " --> pdb=" O THRAH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYAH 61 " --> pdb=" O GLYAH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUAH 194 " --> pdb=" O GLYAH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEAH 63 " --> pdb=" O LEUAH 194 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'AH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUAH 115 " --> pdb=" O ILEAI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYAI 129 " --> pdb=" O ILEAI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEAI 191 " --> pdb=" O GLYAI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALAI 131 " --> pdb=" O ILEAI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALAI 193 " --> pdb=" O VALAI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERAI 133 " --> pdb=" O VALAI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEAI 195 " --> pdb=" O SERAI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRAI 59 " --> pdb=" O ALAAI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYAI 192 " --> pdb=" O THRAI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYAI 61 " --> pdb=" O GLYAI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUAI 194 " --> pdb=" O GLYAI 61 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILEAI 63 " --> pdb=" O LEUAI 194 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'AI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLUAI 115 " --> pdb=" O LEUAJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGAJ 165 " --> pdb=" O GLUAI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRAI 117 " --> pdb=" O ARGAJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYAJ 129 " --> pdb=" O ILEAJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEAJ 191 " --> pdb=" O GLYAJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALAJ 131 " --> pdb=" O ILEAJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALAJ 193 " --> pdb=" O VALAJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERAJ 133 " --> pdb=" O VALAJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEAJ 195 " --> pdb=" O SERAJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRAJ 59 " --> pdb=" O ALAAJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYAJ 192 " --> pdb=" O THRAJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYAJ 61 " --> pdb=" O GLYAJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUAJ 194 " --> pdb=" O GLYAJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEAJ 63 " --> pdb=" O LEUAJ 194 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'BA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THRBA 59 " --> pdb=" O ALABA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYBA 192 " --> pdb=" O THRBA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYBA 61 " --> pdb=" O GLYBA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUBA 194 " --> pdb=" O GLYBA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEBA 63 " --> pdb=" O LEUBA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYBA 129 " --> pdb=" O ILEBA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEBA 191 " --> pdb=" O GLYBA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALBA 131 " --> pdb=" O ILEBA 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALBA 193 " --> pdb=" O VALBA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERBA 133 " --> pdb=" O VALBA 193 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'BA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUBA 115 " --> pdb=" O ILEBB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYBB 129 " --> pdb=" O ILEBB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEBB 191 " --> pdb=" O GLYBB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALBB 131 " --> pdb=" O ILEBB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALBB 193 " --> pdb=" O VALBB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERBB 133 " --> pdb=" O VALBB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEBB 195 " --> pdb=" O SERBB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRBB 59 " --> pdb=" O ALABB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYBB 192 " --> pdb=" O THRBB 59 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLYBB 61 " --> pdb=" O GLYBB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUBB 194 " --> pdb=" O GLYBB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEBB 63 " --> pdb=" O LEUBB 194 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'BB' and resid 115 through 117 removed outlier: 3.519A pdb=" N GLUBB 115 " --> pdb=" O ILEBC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYBC 129 " --> pdb=" O ILEBC 189 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N ILEBC 191 " --> pdb=" O GLYBC 129 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VALBC 131 " --> pdb=" O ILEBC 191 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N VALBC 193 " --> pdb=" O VALBC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERBC 133 " --> pdb=" O VALBC 193 " (cutoff:3.500A) removed outlier: 11.521A pdb=" N ILEBC 195 " --> pdb=" O SERBC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRBC 59 " --> pdb=" O ALABC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYBC 192 " --> pdb=" O THRBC 59 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLYBC 61 " --> pdb=" O GLYBC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEUBC 194 " --> pdb=" O GLYBC 61 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ILEBC 63 " --> pdb=" O LEUBC 194 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'BC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUBC 115 " --> pdb=" O LEUBD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGBD 165 " --> pdb=" O GLUBC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRBC 117 " --> pdb=" O ARGBD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYBD 129 " --> pdb=" O ILEBD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEBD 191 " --> pdb=" O GLYBD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALBD 131 " --> pdb=" O ILEBD 191 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N VALBD 193 " --> pdb=" O VALBD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERBD 133 " --> pdb=" O VALBD 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEBD 195 " --> pdb=" O SERBD 133 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'BD' and resid 115 through 117 removed outlier: 6.187A pdb=" N GLYBE 129 " --> pdb=" O ILEBE 189 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ILEBE 191 " --> pdb=" O GLYBE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALBE 131 " --> pdb=" O ILEBE 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALBE 193 " --> pdb=" O VALBE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERBE 133 " --> pdb=" O VALBE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILEBE 195 " --> pdb=" O SERBE 133 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'BF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYBF 192 " --> pdb=" O GLYBF 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLYBF 129 " --> pdb=" O ILEBF 189 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILEBF 191 " --> pdb=" O GLYBF 129 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VALBF 131 " --> pdb=" O ILEBF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALBF 193 " --> pdb=" O VALBF 131 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N SERBF 133 " --> pdb=" O VALBF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEBF 195 " --> pdb=" O SERBF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUBF 163 " --> pdb=" O TYRBJ 117 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'BF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUBF 115 " --> pdb=" O LEUBG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGBG 165 " --> pdb=" O GLUBF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRBF 117 " --> pdb=" O ARGBG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALBG 193 " --> pdb=" O SERBG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRBG 59 " --> pdb=" O ALABG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYBG 192 " --> pdb=" O THRBG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYBG 61 " --> pdb=" O GLYBG 192 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N LEUBG 194 " --> pdb=" O GLYBG 61 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ILEBG 63 " --> pdb=" O LEUBG 194 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'BG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUBG 115 " --> pdb=" O ILEBH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALBH 193 " --> pdb=" O SERBH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRBH 59 " --> pdb=" O ALABH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYBH 192 " --> pdb=" O THRBH 59 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N GLYBH 61 " --> pdb=" O GLYBH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUBH 194 " --> pdb=" O GLYBH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEBH 63 " --> pdb=" O LEUBH 194 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'BH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLUBH 115 " --> pdb=" O ILEBI 161 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N GLYBI 129 " --> pdb=" O ILEBI 189 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N ILEBI 191 " --> pdb=" O GLYBI 129 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALBI 131 " --> pdb=" O ILEBI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALBI 193 " --> pdb=" O VALBI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERBI 133 " --> pdb=" O VALBI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEBI 195 " --> pdb=" O SERBI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRBI 59 " --> pdb=" O ALABI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYBI 192 " --> pdb=" O THRBI 59 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N GLYBI 61 " --> pdb=" O GLYBI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUBI 194 " --> pdb=" O GLYBI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEBI 63 " --> pdb=" O LEUBI 194 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'BI' and resid 115 through 117 removed outlier: 6.074A pdb=" N GLUBI 115 " --> pdb=" O LEUBJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGBJ 165 " --> pdb=" O GLUBI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRBI 117 " --> pdb=" O ARGBJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYBJ 129 " --> pdb=" O ILEBJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEBJ 191 " --> pdb=" O GLYBJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALBJ 131 " --> pdb=" O ILEBJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALBJ 193 " --> pdb=" O VALBJ 131 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N SERBJ 133 " --> pdb=" O VALBJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEBJ 195 " --> pdb=" O SERBJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRBJ 59 " --> pdb=" O ALABJ 190 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N GLYBJ 192 " --> pdb=" O THRBJ 59 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLYBJ 61 " --> pdb=" O GLYBJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUBJ 194 " --> pdb=" O GLYBJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEBJ 63 " --> pdb=" O LEUBJ 194 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'CA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRCA 59 " --> pdb=" O ALACA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYCA 192 " --> pdb=" O THRCA 59 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N GLYCA 61 " --> pdb=" O GLYCA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUCA 194 " --> pdb=" O GLYCA 61 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILECA 63 " --> pdb=" O LEUCA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYCA 129 " --> pdb=" O ILECA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILECA 191 " --> pdb=" O GLYCA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALCA 131 " --> pdb=" O ILECA 191 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N VALCA 193 " --> pdb=" O VALCA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERCA 133 " --> pdb=" O VALCA 193 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'CA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUCA 115 " --> pdb=" O ILECB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYCB 129 " --> pdb=" O ILECB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILECB 191 " --> pdb=" O GLYCB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALCB 131 " --> pdb=" O ILECB 191 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N VALCB 193 " --> pdb=" O VALCB 131 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N SERCB 133 " --> pdb=" O VALCB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILECB 195 " --> pdb=" O SERCB 133 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N THRCB 59 " --> pdb=" O ALACB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYCB 192 " --> pdb=" O THRCB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYCB 61 " --> pdb=" O GLYCB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUCB 194 " --> pdb=" O GLYCB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILECB 63 " --> pdb=" O LEUCB 194 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'CB' and resid 115 through 117 removed outlier: 3.519A pdb=" N GLUCB 115 " --> pdb=" O ILECC 161 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N GLYCC 129 " --> pdb=" O ILECC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILECC 191 " --> pdb=" O GLYCC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALCC 131 " --> pdb=" O ILECC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALCC 193 " --> pdb=" O VALCC 131 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N SERCC 133 " --> pdb=" O VALCC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILECC 195 " --> pdb=" O SERCC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRCC 59 " --> pdb=" O ALACC 190 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N GLYCC 192 " --> pdb=" O THRCC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYCC 61 " --> pdb=" O GLYCC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEUCC 194 " --> pdb=" O GLYCC 61 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ILECC 63 " --> pdb=" O LEUCC 194 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'CC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUCC 115 " --> pdb=" O LEUCD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGCD 165 " --> pdb=" O GLUCC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRCC 117 " --> pdb=" O ARGCD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYCD 129 " --> pdb=" O ILECD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILECD 191 " --> pdb=" O GLYCD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALCD 131 " --> pdb=" O ILECD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALCD 193 " --> pdb=" O VALCD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERCD 133 " --> pdb=" O VALCD 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILECD 195 " --> pdb=" O SERCD 133 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'CD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYCE 129 " --> pdb=" O ILECE 189 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ILECE 191 " --> pdb=" O GLYCE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALCE 131 " --> pdb=" O ILECE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALCE 193 " --> pdb=" O VALCE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERCE 133 " --> pdb=" O VALCE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILECE 195 " --> pdb=" O SERCE 133 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'CF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYCF 192 " --> pdb=" O GLYCF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYCF 129 " --> pdb=" O ILECF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILECF 191 " --> pdb=" O GLYCF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALCF 131 " --> pdb=" O ILECF 191 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N VALCF 193 " --> pdb=" O VALCF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERCF 133 " --> pdb=" O VALCF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILECF 195 " --> pdb=" O SERCF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUCF 163 " --> pdb=" O TYRCJ 117 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'CF' and resid 115 through 117 removed outlier: 6.312A pdb=" N GLUCF 115 " --> pdb=" O LEUCG 163 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N ARGCG 165 " --> pdb=" O GLUCF 115 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYRCF 117 " --> pdb=" O ARGCG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALCG 193 " --> pdb=" O SERCG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRCG 59 " --> pdb=" O ALACG 190 " (cutoff:3.500A) removed outlier: 8.369A pdb=" N GLYCG 192 " --> pdb=" O THRCG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYCG 61 " --> pdb=" O GLYCG 192 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N LEUCG 194 " --> pdb=" O GLYCG 61 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ILECG 63 " --> pdb=" O LEUCG 194 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'CG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUCG 115 " --> pdb=" O ILECH 161 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VALCH 193 " --> pdb=" O SERCH 133 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N THRCH 59 " --> pdb=" O ALACH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYCH 192 " --> pdb=" O THRCH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYCH 61 " --> pdb=" O GLYCH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUCH 194 " --> pdb=" O GLYCH 61 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N ILECH 63 " --> pdb=" O LEUCH 194 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'CH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLUCH 115 " --> pdb=" O ILECI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYCI 129 " --> pdb=" O ILECI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILECI 191 " --> pdb=" O GLYCI 129 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALCI 131 " --> pdb=" O ILECI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALCI 193 " --> pdb=" O VALCI 131 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N SERCI 133 " --> pdb=" O VALCI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILECI 195 " --> pdb=" O SERCI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRCI 59 " --> pdb=" O ALACI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYCI 192 " --> pdb=" O THRCI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYCI 61 " --> pdb=" O GLYCI 192 " (cutoff:3.500A) removed outlier: 7.976A pdb=" N LEUCI 194 " --> pdb=" O GLYCI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILECI 63 " --> pdb=" O LEUCI 194 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'CI' and resid 115 through 117 removed outlier: 6.074A pdb=" N GLUCI 115 " --> pdb=" O LEUCJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGCJ 165 " --> pdb=" O GLUCI 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRCI 117 " --> pdb=" O ARGCJ 165 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N GLYCJ 129 " --> pdb=" O ILECJ 189 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N ILECJ 191 " --> pdb=" O GLYCJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALCJ 131 " --> pdb=" O ILECJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALCJ 193 " --> pdb=" O VALCJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERCJ 133 " --> pdb=" O VALCJ 193 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N ILECJ 195 " --> pdb=" O SERCJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRCJ 59 " --> pdb=" O ALACJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYCJ 192 " --> pdb=" O THRCJ 59 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLYCJ 61 " --> pdb=" O GLYCJ 192 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEUCJ 194 " --> pdb=" O GLYCJ 61 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILECJ 63 " --> pdb=" O LEUCJ 194 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'DA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRDA 59 " --> pdb=" O ALADA 190 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N GLYDA 192 " --> pdb=" O THRDA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYDA 61 " --> pdb=" O GLYDA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUDA 194 " --> pdb=" O GLYDA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEDA 63 " --> pdb=" O LEUDA 194 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLYDA 129 " --> pdb=" O ILEDA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEDA 191 " --> pdb=" O GLYDA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALDA 131 " --> pdb=" O ILEDA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALDA 193 " --> pdb=" O VALDA 131 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N SERDA 133 " --> pdb=" O VALDA 193 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'DA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUDA 115 " --> pdb=" O ILEDB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYDB 129 " --> pdb=" O ILEDB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEDB 191 " --> pdb=" O GLYDB 129 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VALDB 131 " --> pdb=" O ILEDB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALDB 193 " --> pdb=" O VALDB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERDB 133 " --> pdb=" O VALDB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEDB 195 " --> pdb=" O SERDB 133 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N THRDB 59 " --> pdb=" O ALADB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYDB 192 " --> pdb=" O THRDB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYDB 61 " --> pdb=" O GLYDB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUDB 194 " --> pdb=" O GLYDB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEDB 63 " --> pdb=" O LEUDB 194 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'DB' and resid 115 through 117 removed outlier: 3.519A pdb=" N GLUDB 115 " --> pdb=" O ILEDC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYDC 129 " --> pdb=" O ILEDC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEDC 191 " --> pdb=" O GLYDC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALDC 131 " --> pdb=" O ILEDC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALDC 193 " --> pdb=" O VALDC 131 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N SERDC 133 " --> pdb=" O VALDC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEDC 195 " --> pdb=" O SERDC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRDC 59 " --> pdb=" O ALADC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYDC 192 " --> pdb=" O THRDC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYDC 61 " --> pdb=" O GLYDC 192 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N LEUDC 194 " --> pdb=" O GLYDC 61 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ILEDC 63 " --> pdb=" O LEUDC 194 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'DC' and resid 115 through 117 removed outlier: 6.252A pdb=" N GLUDC 115 " --> pdb=" O LEUDD 163 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ARGDD 165 " --> pdb=" O GLUDC 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRDC 117 " --> pdb=" O ARGDD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYDD 129 " --> pdb=" O ILEDD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEDD 191 " --> pdb=" O GLYDD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALDD 131 " --> pdb=" O ILEDD 191 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N VALDD 193 " --> pdb=" O VALDD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERDD 133 " --> pdb=" O VALDD 193 " (cutoff:3.500A) removed outlier: 10.967A pdb=" N ILEDD 195 " --> pdb=" O SERDD 133 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'DD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYDE 129 " --> pdb=" O ILEDE 189 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ILEDE 191 " --> pdb=" O GLYDE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALDE 131 " --> pdb=" O ILEDE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALDE 193 " --> pdb=" O VALDE 131 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SERDE 133 " --> pdb=" O VALDE 193 " (cutoff:3.500A) removed outlier: 11.907A pdb=" N ILEDE 195 " --> pdb=" O SERDE 133 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'DF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYDF 192 " --> pdb=" O GLYDF 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLYDF 129 " --> pdb=" O ILEDF 189 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILEDF 191 " --> pdb=" O GLYDF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALDF 131 " --> pdb=" O ILEDF 191 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N VALDF 193 " --> pdb=" O VALDF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERDF 133 " --> pdb=" O VALDF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEDF 195 " --> pdb=" O SERDF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUDF 163 " --> pdb=" O TYRDJ 117 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'DF' and resid 115 through 117 removed outlier: 6.312A pdb=" N GLUDF 115 " --> pdb=" O LEUDG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGDG 165 " --> pdb=" O GLUDF 115 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYRDF 117 " --> pdb=" O ARGDG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALDG 193 " --> pdb=" O SERDG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRDG 59 " --> pdb=" O ALADG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYDG 192 " --> pdb=" O THRDG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYDG 61 " --> pdb=" O GLYDG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUDG 194 " --> pdb=" O GLYDG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEDG 63 " --> pdb=" O LEUDG 194 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'DG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLUDG 115 " --> pdb=" O ILEDH 161 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VALDH 193 " --> pdb=" O SERDH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRDH 59 " --> pdb=" O ALADH 190 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N GLYDH 192 " --> pdb=" O THRDH 59 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N GLYDH 61 " --> pdb=" O GLYDH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUDH 194 " --> pdb=" O GLYDH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEDH 63 " --> pdb=" O LEUDH 194 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'DH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLUDH 115 " --> pdb=" O ILEDI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYDI 129 " --> pdb=" O ILEDI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEDI 191 " --> pdb=" O GLYDI 129 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALDI 131 " --> pdb=" O ILEDI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALDI 193 " --> pdb=" O VALDI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERDI 133 " --> pdb=" O VALDI 193 " (cutoff:3.500A) removed outlier: 11.605A pdb=" N ILEDI 195 " --> pdb=" O SERDI 133 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N THRDI 59 " --> pdb=" O ALADI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYDI 192 " --> pdb=" O THRDI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYDI 61 " --> pdb=" O GLYDI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUDI 194 " --> pdb=" O GLYDI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEDI 63 " --> pdb=" O LEUDI 194 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'DI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLUDI 115 " --> pdb=" O LEUDJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGDJ 165 " --> pdb=" O GLUDI 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRDI 117 " --> pdb=" O ARGDJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYDJ 129 " --> pdb=" O ILEDJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEDJ 191 " --> pdb=" O GLYDJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALDJ 131 " --> pdb=" O ILEDJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALDJ 193 " --> pdb=" O VALDJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERDJ 133 " --> pdb=" O VALDJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEDJ 195 " --> pdb=" O SERDJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRDJ 59 " --> pdb=" O ALADJ 190 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N GLYDJ 192 " --> pdb=" O THRDJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYDJ 61 " --> pdb=" O GLYDJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUDJ 194 " --> pdb=" O GLYDJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEDJ 63 " --> pdb=" O LEUDJ 194 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'EA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THREA 59 " --> pdb=" O ALAEA 190 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N GLYEA 192 " --> pdb=" O THREA 59 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLYEA 61 " --> pdb=" O GLYEA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUEA 194 " --> pdb=" O GLYEA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEEA 63 " --> pdb=" O LEUEA 194 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLYEA 129 " --> pdb=" O ILEEA 189 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N ILEEA 191 " --> pdb=" O GLYEA 129 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N VALEA 131 " --> pdb=" O ILEEA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALEA 193 " --> pdb=" O VALEA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SEREA 133 " --> pdb=" O VALEA 193 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'EA' and resid 115 through 117 removed outlier: 3.757A pdb=" N GLUEA 115 " --> pdb=" O ILEEB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYEB 129 " --> pdb=" O ILEEB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEEB 191 " --> pdb=" O GLYEB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALEB 131 " --> pdb=" O ILEEB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALEB 193 " --> pdb=" O VALEB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SEREB 133 " --> pdb=" O VALEB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEEB 195 " --> pdb=" O SEREB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THREB 59 " --> pdb=" O ALAEB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYEB 192 " --> pdb=" O THREB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYEB 61 " --> pdb=" O GLYEB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEUEB 194 " --> pdb=" O GLYEB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEEB 63 " --> pdb=" O LEUEB 194 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'EB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUEB 115 " --> pdb=" O ILEEC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYEC 129 " --> pdb=" O ILEEC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEEC 191 " --> pdb=" O GLYEC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALEC 131 " --> pdb=" O ILEEC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALEC 193 " --> pdb=" O VALEC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SEREC 133 " --> pdb=" O VALEC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEEC 195 " --> pdb=" O SEREC 133 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THREC 59 " --> pdb=" O ALAEC 190 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N GLYEC 192 " --> pdb=" O THREC 59 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N GLYEC 61 " --> pdb=" O GLYEC 192 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEUEC 194 " --> pdb=" O GLYEC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEEC 63 " --> pdb=" O LEUEC 194 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'EC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUEC 115 " --> pdb=" O LEUED 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGED 165 " --> pdb=" O GLUEC 115 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N TYREC 117 " --> pdb=" O ARGED 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYED 129 " --> pdb=" O ILEED 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEED 191 " --> pdb=" O GLYED 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALED 131 " --> pdb=" O ILEED 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALED 193 " --> pdb=" O VALED 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERED 133 " --> pdb=" O VALED 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEED 195 " --> pdb=" O SERED 133 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'ED' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYEE 129 " --> pdb=" O ILEEE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEEE 191 " --> pdb=" O GLYEE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALEE 131 " --> pdb=" O ILEEE 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALEE 193 " --> pdb=" O VALEE 131 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SEREE 133 " --> pdb=" O VALEE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILEEE 195 " --> pdb=" O SEREE 133 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'EF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYEF 192 " --> pdb=" O GLYEF 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLYEF 129 " --> pdb=" O ILEEF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILEEF 191 " --> pdb=" O GLYEF 129 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VALEF 131 " --> pdb=" O ILEEF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALEF 193 " --> pdb=" O VALEF 131 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N SEREF 133 " --> pdb=" O VALEF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEEF 195 " --> pdb=" O SEREF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUEF 163 " --> pdb=" O TYREJ 117 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'EF' and resid 115 through 117 removed outlier: 6.312A pdb=" N GLUEF 115 " --> pdb=" O LEUEG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGEG 165 " --> pdb=" O GLUEF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYREF 117 " --> pdb=" O ARGEG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALEG 193 " --> pdb=" O SEREG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THREG 59 " --> pdb=" O ALAEG 190 " (cutoff:3.500A) removed outlier: 8.369A pdb=" N GLYEG 192 " --> pdb=" O THREG 59 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLYEG 61 " --> pdb=" O GLYEG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUEG 194 " --> pdb=" O GLYEG 61 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N ILEEG 63 " --> pdb=" O LEUEG 194 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'EG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLUEG 115 " --> pdb=" O ILEEH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALEH 193 " --> pdb=" O SEREH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THREH 59 " --> pdb=" O ALAEH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYEH 192 " --> pdb=" O THREH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYEH 61 " --> pdb=" O GLYEH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUEH 194 " --> pdb=" O GLYEH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEEH 63 " --> pdb=" O LEUEH 194 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'EH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLUEH 115 " --> pdb=" O ILEEI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYEI 129 " --> pdb=" O ILEEI 189 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N ILEEI 191 " --> pdb=" O GLYEI 129 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALEI 131 " --> pdb=" O ILEEI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALEI 193 " --> pdb=" O VALEI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SEREI 133 " --> pdb=" O VALEI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEEI 195 " --> pdb=" O SEREI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THREI 59 " --> pdb=" O ALAEI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYEI 192 " --> pdb=" O THREI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYEI 61 " --> pdb=" O GLYEI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUEI 194 " --> pdb=" O GLYEI 61 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILEEI 63 " --> pdb=" O LEUEI 194 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'EI' and resid 115 through 117 removed outlier: 6.076A pdb=" N GLUEI 115 " --> pdb=" O LEUEJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGEJ 165 " --> pdb=" O GLUEI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYREI 117 " --> pdb=" O ARGEJ 165 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N GLYEJ 129 " --> pdb=" O ILEEJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEEJ 191 " --> pdb=" O GLYEJ 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N VALEJ 131 " --> pdb=" O ILEEJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALEJ 193 " --> pdb=" O VALEJ 131 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N SEREJ 133 " --> pdb=" O VALEJ 193 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N ILEEJ 195 " --> pdb=" O SEREJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THREJ 59 " --> pdb=" O ALAEJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYEJ 192 " --> pdb=" O THREJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYEJ 61 " --> pdb=" O GLYEJ 192 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEUEJ 194 " --> pdb=" O GLYEJ 61 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N ILEEJ 63 " --> pdb=" O LEUEJ 194 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'FA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRFA 59 " --> pdb=" O ALAFA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYFA 192 " --> pdb=" O THRFA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYFA 61 " --> pdb=" O GLYFA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUFA 194 " --> pdb=" O GLYFA 61 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILEFA 63 " --> pdb=" O LEUFA 194 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLYFA 129 " --> pdb=" O ILEFA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEFA 191 " --> pdb=" O GLYFA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALFA 131 " --> pdb=" O ILEFA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALFA 193 " --> pdb=" O VALFA 131 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N SERFA 133 " --> pdb=" O VALFA 193 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'FA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUFA 115 " --> pdb=" O ILEFB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYFB 129 " --> pdb=" O ILEFB 189 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ILEFB 191 " --> pdb=" O GLYFB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALFB 131 " --> pdb=" O ILEFB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALFB 193 " --> pdb=" O VALFB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERFB 133 " --> pdb=" O VALFB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEFB 195 " --> pdb=" O SERFB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRFB 59 " --> pdb=" O ALAFB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYFB 192 " --> pdb=" O THRFB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYFB 61 " --> pdb=" O GLYFB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUFB 194 " --> pdb=" O GLYFB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEFB 63 " --> pdb=" O LEUFB 194 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'FB' and resid 115 through 117 removed outlier: 3.519A pdb=" N GLUFB 115 " --> pdb=" O ILEFC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYFC 129 " --> pdb=" O ILEFC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEFC 191 " --> pdb=" O GLYFC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALFC 131 " --> pdb=" O ILEFC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALFC 193 " --> pdb=" O VALFC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERFC 133 " --> pdb=" O VALFC 193 " (cutoff:3.500A) removed outlier: 11.521A pdb=" N ILEFC 195 " --> pdb=" O SERFC 133 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THRFC 59 " --> pdb=" O ALAFC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYFC 192 " --> pdb=" O THRFC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYFC 61 " --> pdb=" O GLYFC 192 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEUFC 194 " --> pdb=" O GLYFC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEFC 63 " --> pdb=" O LEUFC 194 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'FC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUFC 115 " --> pdb=" O LEUFD 163 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ARGFD 165 " --> pdb=" O GLUFC 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRFC 117 " --> pdb=" O ARGFD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYFD 129 " --> pdb=" O ILEFD 189 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N ILEFD 191 " --> pdb=" O GLYFD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALFD 131 " --> pdb=" O ILEFD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALFD 193 " --> pdb=" O VALFD 131 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N SERFD 133 " --> pdb=" O VALFD 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEFD 195 " --> pdb=" O SERFD 133 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'FD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYFE 129 " --> pdb=" O ILEFE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEFE 191 " --> pdb=" O GLYFE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALFE 131 " --> pdb=" O ILEFE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALFE 193 " --> pdb=" O VALFE 131 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SERFE 133 " --> pdb=" O VALFE 193 " (cutoff:3.500A) removed outlier: 11.907A pdb=" N ILEFE 195 " --> pdb=" O SERFE 133 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'FF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYFF 192 " --> pdb=" O GLYFF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYFF 129 " --> pdb=" O ILEFF 189 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILEFF 191 " --> pdb=" O GLYFF 129 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VALFF 131 " --> pdb=" O ILEFF 191 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N VALFF 193 " --> pdb=" O VALFF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERFF 133 " --> pdb=" O VALFF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEFF 195 " --> pdb=" O SERFF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUFF 163 " --> pdb=" O TYRFJ 117 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'FF' and resid 115 through 117 removed outlier: 6.312A pdb=" N GLUFF 115 " --> pdb=" O LEUFG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGFG 165 " --> pdb=" O GLUFF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRFF 117 " --> pdb=" O ARGFG 165 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N VALFG 193 " --> pdb=" O SERFG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRFG 59 " --> pdb=" O ALAFG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYFG 192 " --> pdb=" O THRFG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYFG 61 " --> pdb=" O GLYFG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUFG 194 " --> pdb=" O GLYFG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEFG 63 " --> pdb=" O LEUFG 194 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'FG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUFG 115 " --> pdb=" O ILEFH 161 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VALFH 193 " --> pdb=" O SERFH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRFH 59 " --> pdb=" O ALAFH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYFH 192 " --> pdb=" O THRFH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYFH 61 " --> pdb=" O GLYFH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUFH 194 " --> pdb=" O GLYFH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEFH 63 " --> pdb=" O LEUFH 194 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'FH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLUFH 115 " --> pdb=" O ILEFI 161 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N GLYFI 129 " --> pdb=" O ILEFI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEFI 191 " --> pdb=" O GLYFI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALFI 131 " --> pdb=" O ILEFI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALFI 193 " --> pdb=" O VALFI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERFI 133 " --> pdb=" O VALFI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEFI 195 " --> pdb=" O SERFI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRFI 59 " --> pdb=" O ALAFI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYFI 192 " --> pdb=" O THRFI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYFI 61 " --> pdb=" O GLYFI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUFI 194 " --> pdb=" O GLYFI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEFI 63 " --> pdb=" O LEUFI 194 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'FI' and resid 115 through 117 removed outlier: 6.074A pdb=" N GLUFI 115 " --> pdb=" O LEUFJ 163 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N ARGFJ 165 " --> pdb=" O GLUFI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRFI 117 " --> pdb=" O ARGFJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYFJ 129 " --> pdb=" O ILEFJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEFJ 191 " --> pdb=" O GLYFJ 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N VALFJ 131 " --> pdb=" O ILEFJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALFJ 193 " --> pdb=" O VALFJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERFJ 133 " --> pdb=" O VALFJ 193 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N ILEFJ 195 " --> pdb=" O SERFJ 133 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THRFJ 59 " --> pdb=" O ALAFJ 190 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N GLYFJ 192 " --> pdb=" O THRFJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYFJ 61 " --> pdb=" O GLYFJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUFJ 194 " --> pdb=" O GLYFJ 61 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILEFJ 63 " --> pdb=" O LEUFJ 194 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'GA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THRGA 59 " --> pdb=" O ALAGA 190 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N GLYGA 192 " --> pdb=" O THRGA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYGA 61 " --> pdb=" O GLYGA 192 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N LEUGA 194 " --> pdb=" O GLYGA 61 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILEGA 63 " --> pdb=" O LEUGA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYGA 129 " --> pdb=" O ILEGA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEGA 191 " --> pdb=" O GLYGA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALGA 131 " --> pdb=" O ILEGA 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALGA 193 " --> pdb=" O VALGA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERGA 133 " --> pdb=" O VALGA 193 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'GA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUGA 115 " --> pdb=" O ILEGB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYGB 129 " --> pdb=" O ILEGB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEGB 191 " --> pdb=" O GLYGB 129 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VALGB 131 " --> pdb=" O ILEGB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALGB 193 " --> pdb=" O VALGB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERGB 133 " --> pdb=" O VALGB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEGB 195 " --> pdb=" O SERGB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRGB 59 " --> pdb=" O ALAGB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYGB 192 " --> pdb=" O THRGB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYGB 61 " --> pdb=" O GLYGB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEUGB 194 " --> pdb=" O GLYGB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEGB 63 " --> pdb=" O LEUGB 194 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'GB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUGB 115 " --> pdb=" O ILEGC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYGC 129 " --> pdb=" O ILEGC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEGC 191 " --> pdb=" O GLYGC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALGC 131 " --> pdb=" O ILEGC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALGC 193 " --> pdb=" O VALGC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERGC 133 " --> pdb=" O VALGC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEGC 195 " --> pdb=" O SERGC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRGC 59 " --> pdb=" O ALAGC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYGC 192 " --> pdb=" O THRGC 59 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLYGC 61 " --> pdb=" O GLYGC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEUGC 194 " --> pdb=" O GLYGC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEGC 63 " --> pdb=" O LEUGC 194 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'GC' and resid 115 through 117 removed outlier: 6.252A pdb=" N GLUGC 115 " --> pdb=" O LEUGD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGGD 165 " --> pdb=" O GLUGC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRGC 117 " --> pdb=" O ARGGD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYGD 129 " --> pdb=" O ILEGD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEGD 191 " --> pdb=" O GLYGD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALGD 131 " --> pdb=" O ILEGD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALGD 193 " --> pdb=" O VALGD 131 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N SERGD 133 " --> pdb=" O VALGD 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEGD 195 " --> pdb=" O SERGD 133 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'GD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYGE 129 " --> pdb=" O ILEGE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEGE 191 " --> pdb=" O GLYGE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALGE 131 " --> pdb=" O ILEGE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALGE 193 " --> pdb=" O VALGE 131 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SERGE 133 " --> pdb=" O VALGE 193 " (cutoff:3.500A) removed outlier: 11.907A pdb=" N ILEGE 195 " --> pdb=" O SERGE 133 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'GF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYGF 192 " --> pdb=" O GLYGF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYGF 129 " --> pdb=" O ILEGF 189 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILEGF 191 " --> pdb=" O GLYGF 129 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VALGF 131 " --> pdb=" O ILEGF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALGF 193 " --> pdb=" O VALGF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERGF 133 " --> pdb=" O VALGF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEGF 195 " --> pdb=" O SERGF 133 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUGF 163 " --> pdb=" O TYRGJ 117 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'GF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUGF 115 " --> pdb=" O LEUGG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGGG 165 " --> pdb=" O GLUGF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRGF 117 " --> pdb=" O ARGGG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALGG 193 " --> pdb=" O SERGG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRGG 59 " --> pdb=" O ALAGG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYGG 192 " --> pdb=" O THRGG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYGG 61 " --> pdb=" O GLYGG 192 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N LEUGG 194 " --> pdb=" O GLYGG 61 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ILEGG 63 " --> pdb=" O LEUGG 194 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'GG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLUGG 115 " --> pdb=" O ILEGH 161 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VALGH 193 " --> pdb=" O SERGH 133 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N THRGH 59 " --> pdb=" O ALAGH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYGH 192 " --> pdb=" O THRGH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYGH 61 " --> pdb=" O GLYGH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUGH 194 " --> pdb=" O GLYGH 61 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ILEGH 63 " --> pdb=" O LEUGH 194 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'GH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUGH 115 " --> pdb=" O ILEGI 161 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N GLYGI 129 " --> pdb=" O ILEGI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEGI 191 " --> pdb=" O GLYGI 129 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VALGI 131 " --> pdb=" O ILEGI 191 " (cutoff:3.500A) removed outlier: 8.323A pdb=" N VALGI 193 " --> pdb=" O VALGI 131 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N SERGI 133 " --> pdb=" O VALGI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEGI 195 " --> pdb=" O SERGI 133 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N THRGI 59 " --> pdb=" O ALAGI 190 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N GLYGI 192 " --> pdb=" O THRGI 59 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N GLYGI 61 " --> pdb=" O GLYGI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUGI 194 " --> pdb=" O GLYGI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEGI 63 " --> pdb=" O LEUGI 194 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'GI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLUGI 115 " --> pdb=" O LEUGJ 163 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N ARGGJ 165 " --> pdb=" O GLUGI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRGI 117 " --> pdb=" O ARGGJ 165 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N GLYGJ 129 " --> pdb=" O ILEGJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEGJ 191 " --> pdb=" O GLYGJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALGJ 131 " --> pdb=" O ILEGJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALGJ 193 " --> pdb=" O VALGJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERGJ 133 " --> pdb=" O VALGJ 193 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N ILEGJ 195 " --> pdb=" O SERGJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRGJ 59 " --> pdb=" O ALAGJ 190 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N GLYGJ 192 " --> pdb=" O THRGJ 59 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLYGJ 61 " --> pdb=" O GLYGJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUGJ 194 " --> pdb=" O GLYGJ 61 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILEGJ 63 " --> pdb=" O LEUGJ 194 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'HA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THRHA 59 " --> pdb=" O ALAHA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYHA 192 " --> pdb=" O THRHA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYHA 61 " --> pdb=" O GLYHA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUHA 194 " --> pdb=" O GLYHA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEHA 63 " --> pdb=" O LEUHA 194 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLYHA 129 " --> pdb=" O ILEHA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEHA 191 " --> pdb=" O GLYHA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALHA 131 " --> pdb=" O ILEHA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALHA 193 " --> pdb=" O VALHA 131 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N SERHA 133 " --> pdb=" O VALHA 193 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'HA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUHA 115 " --> pdb=" O ILEHB 161 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLYHB 129 " --> pdb=" O ILEHB 189 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ILEHB 191 " --> pdb=" O GLYHB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALHB 131 " --> pdb=" O ILEHB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALHB 193 " --> pdb=" O VALHB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERHB 133 " --> pdb=" O VALHB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEHB 195 " --> pdb=" O SERHB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRHB 59 " --> pdb=" O ALAHB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYHB 192 " --> pdb=" O THRHB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYHB 61 " --> pdb=" O GLYHB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUHB 194 " --> pdb=" O GLYHB 61 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILEHB 63 " --> pdb=" O LEUHB 194 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'HB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUHB 115 " --> pdb=" O ILEHC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYHC 129 " --> pdb=" O ILEHC 189 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N ILEHC 191 " --> pdb=" O GLYHC 129 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VALHC 131 " --> pdb=" O ILEHC 191 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N VALHC 193 " --> pdb=" O VALHC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERHC 133 " --> pdb=" O VALHC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEHC 195 " --> pdb=" O SERHC 133 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THRHC 59 " --> pdb=" O ALAHC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYHC 192 " --> pdb=" O THRHC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYHC 61 " --> pdb=" O GLYHC 192 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEUHC 194 " --> pdb=" O GLYHC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEHC 63 " --> pdb=" O LEUHC 194 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'HC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUHC 115 " --> pdb=" O LEUHD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGHD 165 " --> pdb=" O GLUHC 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRHC 117 " --> pdb=" O ARGHD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYHD 129 " --> pdb=" O ILEHD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEHD 191 " --> pdb=" O GLYHD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALHD 131 " --> pdb=" O ILEHD 191 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N VALHD 193 " --> pdb=" O VALHD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERHD 133 " --> pdb=" O VALHD 193 " (cutoff:3.500A) removed outlier: 10.967A pdb=" N ILEHD 195 " --> pdb=" O SERHD 133 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'HD' and resid 115 through 117 removed outlier: 6.187A pdb=" N GLYHE 129 " --> pdb=" O ILEHE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEHE 191 " --> pdb=" O GLYHE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALHE 131 " --> pdb=" O ILEHE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALHE 193 " --> pdb=" O VALHE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERHE 133 " --> pdb=" O VALHE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILEHE 195 " --> pdb=" O SERHE 133 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'HF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYHF 192 " --> pdb=" O GLYHF 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLYHF 129 " --> pdb=" O ILEHF 189 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ILEHF 191 " --> pdb=" O GLYHF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALHF 131 " --> pdb=" O ILEHF 191 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N VALHF 193 " --> pdb=" O VALHF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERHF 133 " --> pdb=" O VALHF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEHF 195 " --> pdb=" O SERHF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUHF 163 " --> pdb=" O TYRHJ 117 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'HF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUHF 115 " --> pdb=" O LEUHG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGHG 165 " --> pdb=" O GLUHF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRHF 117 " --> pdb=" O ARGHG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALHG 193 " --> pdb=" O SERHG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRHG 59 " --> pdb=" O ALAHG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYHG 192 " --> pdb=" O THRHG 59 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLYHG 61 " --> pdb=" O GLYHG 192 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N LEUHG 194 " --> pdb=" O GLYHG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEHG 63 " --> pdb=" O LEUHG 194 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'HG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLUHG 115 " --> pdb=" O ILEHH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALHH 193 " --> pdb=" O SERHH 133 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N THRHH 59 " --> pdb=" O ALAHH 190 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N GLYHH 192 " --> pdb=" O THRHH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYHH 61 " --> pdb=" O GLYHH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUHH 194 " --> pdb=" O GLYHH 61 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ILEHH 63 " --> pdb=" O LEUHH 194 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'HH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUHH 115 " --> pdb=" O ILEHI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYHI 129 " --> pdb=" O ILEHI 189 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N ILEHI 191 " --> pdb=" O GLYHI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALHI 131 " --> pdb=" O ILEHI 191 " (cutoff:3.500A) removed outlier: 8.323A pdb=" N VALHI 193 " --> pdb=" O VALHI 131 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N SERHI 133 " --> pdb=" O VALHI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEHI 195 " --> pdb=" O SERHI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRHI 59 " --> pdb=" O ALAHI 190 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N GLYHI 192 " --> pdb=" O THRHI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYHI 61 " --> pdb=" O GLYHI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUHI 194 " --> pdb=" O GLYHI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEHI 63 " --> pdb=" O LEUHI 194 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'HI' and resid 115 through 117 removed outlier: 6.076A pdb=" N GLUHI 115 " --> pdb=" O LEUHJ 163 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N ARGHJ 165 " --> pdb=" O GLUHI 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRHI 117 " --> pdb=" O ARGHJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYHJ 129 " --> pdb=" O ILEHJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEHJ 191 " --> pdb=" O GLYHJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALHJ 131 " --> pdb=" O ILEHJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALHJ 193 " --> pdb=" O VALHJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERHJ 133 " --> pdb=" O VALHJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEHJ 195 " --> pdb=" O SERHJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRHJ 59 " --> pdb=" O ALAHJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYHJ 192 " --> pdb=" O THRHJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYHJ 61 " --> pdb=" O GLYHJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUHJ 194 " --> pdb=" O GLYHJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEHJ 63 " --> pdb=" O LEUHJ 194 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'IA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRIA 59 " --> pdb=" O ALAIA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYIA 192 " --> pdb=" O THRIA 59 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLYIA 61 " --> pdb=" O GLYIA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUIA 194 " --> pdb=" O GLYIA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEIA 63 " --> pdb=" O LEUIA 194 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLYIA 129 " --> pdb=" O ILEIA 189 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N ILEIA 191 " --> pdb=" O GLYIA 129 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N VALIA 131 " --> pdb=" O ILEIA 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALIA 193 " --> pdb=" O VALIA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERIA 133 " --> pdb=" O VALIA 193 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'IA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUIA 115 " --> pdb=" O ILEIB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYIB 129 " --> pdb=" O ILEIB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEIB 191 " --> pdb=" O GLYIB 129 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VALIB 131 " --> pdb=" O ILEIB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALIB 193 " --> pdb=" O VALIB 131 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N SERIB 133 " --> pdb=" O VALIB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEIB 195 " --> pdb=" O SERIB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRIB 59 " --> pdb=" O ALAIB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYIB 192 " --> pdb=" O THRIB 59 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N GLYIB 61 " --> pdb=" O GLYIB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEUIB 194 " --> pdb=" O GLYIB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEIB 63 " --> pdb=" O LEUIB 194 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'IB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUIB 115 " --> pdb=" O ILEIC 161 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N GLYIC 129 " --> pdb=" O ILEIC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEIC 191 " --> pdb=" O GLYIC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALIC 131 " --> pdb=" O ILEIC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALIC 193 " --> pdb=" O VALIC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERIC 133 " --> pdb=" O VALIC 193 " (cutoff:3.500A) removed outlier: 11.519A pdb=" N ILEIC 195 " --> pdb=" O SERIC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRIC 59 " --> pdb=" O ALAIC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYIC 192 " --> pdb=" O THRIC 59 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLYIC 61 " --> pdb=" O GLYIC 192 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N LEUIC 194 " --> pdb=" O GLYIC 61 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ILEIC 63 " --> pdb=" O LEUIC 194 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'IC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUIC 115 " --> pdb=" O LEUID 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGID 165 " --> pdb=" O GLUIC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRIC 117 " --> pdb=" O ARGID 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYID 129 " --> pdb=" O ILEID 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEID 191 " --> pdb=" O GLYID 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALID 131 " --> pdb=" O ILEID 191 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N VALID 193 " --> pdb=" O VALID 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERID 133 " --> pdb=" O VALID 193 " (cutoff:3.500A) removed outlier: 10.966A pdb=" N ILEID 195 " --> pdb=" O SERID 133 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'ID' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYIE 129 " --> pdb=" O ILEIE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEIE 191 " --> pdb=" O GLYIE 129 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N VALIE 131 " --> pdb=" O ILEIE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALIE 193 " --> pdb=" O VALIE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERIE 133 " --> pdb=" O VALIE 193 " (cutoff:3.500A) removed outlier: 11.907A pdb=" N ILEIE 195 " --> pdb=" O SERIE 133 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'IF' and resid 58 through 65 removed outlier: 3.701A pdb=" N GLYIF 192 " --> pdb=" O GLYIF 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLYIF 129 " --> pdb=" O ILEIF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILEIF 191 " --> pdb=" O GLYIF 129 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VALIF 131 " --> pdb=" O ILEIF 191 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N VALIF 193 " --> pdb=" O VALIF 131 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N SERIF 133 " --> pdb=" O VALIF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEIF 195 " --> pdb=" O SERIF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUIF 163 " --> pdb=" O TYRIJ 117 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'IF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUIF 115 " --> pdb=" O LEUIG 163 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N ARGIG 165 " --> pdb=" O GLUIF 115 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYRIF 117 " --> pdb=" O ARGIG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALIG 193 " --> pdb=" O SERIG 133 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THRIG 59 " --> pdb=" O ALAIG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYIG 192 " --> pdb=" O THRIG 59 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLYIG 61 " --> pdb=" O GLYIG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUIG 194 " --> pdb=" O GLYIG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEIG 63 " --> pdb=" O LEUIG 194 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'IG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUIG 115 " --> pdb=" O ILEIH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALIH 193 " --> pdb=" O SERIH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRIH 59 " --> pdb=" O ALAIH 190 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N GLYIH 192 " --> pdb=" O THRIH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYIH 61 " --> pdb=" O GLYIH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUIH 194 " --> pdb=" O GLYIH 61 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N ILEIH 63 " --> pdb=" O LEUIH 194 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'IH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUIH 115 " --> pdb=" O ILEII 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYII 129 " --> pdb=" O ILEII 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEII 191 " --> pdb=" O GLYII 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALII 131 " --> pdb=" O ILEII 191 " (cutoff:3.500A) removed outlier: 8.323A pdb=" N VALII 193 " --> pdb=" O VALII 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERII 133 " --> pdb=" O VALII 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEII 195 " --> pdb=" O SERII 133 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N THRII 59 " --> pdb=" O ALAII 190 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N GLYII 192 " --> pdb=" O THRII 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYII 61 " --> pdb=" O GLYII 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUII 194 " --> pdb=" O GLYII 61 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILEII 63 " --> pdb=" O LEUII 194 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'II' and resid 115 through 117 removed outlier: 6.074A pdb=" N GLUII 115 " --> pdb=" O LEUIJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGIJ 165 " --> pdb=" O GLUII 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRII 117 " --> pdb=" O ARGIJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYIJ 129 " --> pdb=" O ILEIJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILEIJ 191 " --> pdb=" O GLYIJ 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N VALIJ 131 " --> pdb=" O ILEIJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALIJ 193 " --> pdb=" O VALIJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERIJ 133 " --> pdb=" O VALIJ 193 " (cutoff:3.500A) removed outlier: 12.101A pdb=" N ILEIJ 195 " --> pdb=" O SERIJ 133 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THRIJ 59 " --> pdb=" O ALAIJ 190 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N GLYIJ 192 " --> pdb=" O THRIJ 59 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLYIJ 61 " --> pdb=" O GLYIJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUIJ 194 " --> pdb=" O GLYIJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEIJ 63 " --> pdb=" O LEUIJ 194 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'JA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRJA 59 " --> pdb=" O ALAJA 190 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N GLYJA 192 " --> pdb=" O THRJA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYJA 61 " --> pdb=" O GLYJA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEUJA 194 " --> pdb=" O GLYJA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEJA 63 " --> pdb=" O LEUJA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYJA 129 " --> pdb=" O ILEJA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEJA 191 " --> pdb=" O GLYJA 129 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N VALJA 131 " --> pdb=" O ILEJA 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALJA 193 " --> pdb=" O VALJA 131 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N SERJA 133 " --> pdb=" O VALJA 193 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'JA' and resid 115 through 117 removed outlier: 3.758A pdb=" N GLUJA 115 " --> pdb=" O ILEJB 161 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N GLYJB 129 " --> pdb=" O ILEJB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEJB 191 " --> pdb=" O GLYJB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALJB 131 " --> pdb=" O ILEJB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALJB 193 " --> pdb=" O VALJB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERJB 133 " --> pdb=" O VALJB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEJB 195 " --> pdb=" O SERJB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRJB 59 " --> pdb=" O ALAJB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYJB 192 " --> pdb=" O THRJB 59 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLYJB 61 " --> pdb=" O GLYJB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEUJB 194 " --> pdb=" O GLYJB 61 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ILEJB 63 " --> pdb=" O LEUJB 194 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'JB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUJB 115 " --> pdb=" O ILEJC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYJC 129 " --> pdb=" O ILEJC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEJC 191 " --> pdb=" O GLYJC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALJC 131 " --> pdb=" O ILEJC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALJC 193 " --> pdb=" O VALJC 131 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N SERJC 133 " --> pdb=" O VALJC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEJC 195 " --> pdb=" O SERJC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRJC 59 " --> pdb=" O ALAJC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYJC 192 " --> pdb=" O THRJC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYJC 61 " --> pdb=" O GLYJC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEUJC 194 " --> pdb=" O GLYJC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEJC 63 " --> pdb=" O LEUJC 194 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'JC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUJC 115 " --> pdb=" O LEUJD 163 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ARGJD 165 " --> pdb=" O GLUJC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRJC 117 " --> pdb=" O ARGJD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYJD 129 " --> pdb=" O ILEJD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEJD 191 " --> pdb=" O GLYJD 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALJD 131 " --> pdb=" O ILEJD 191 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N VALJD 193 " --> pdb=" O VALJD 131 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N SERJD 133 " --> pdb=" O VALJD 193 " (cutoff:3.500A) removed outlier: 10.967A pdb=" N ILEJD 195 " --> pdb=" O SERJD 133 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'JD' and resid 115 through 117 removed outlier: 6.187A pdb=" N GLYJE 129 " --> pdb=" O ILEJE 189 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ILEJE 191 " --> pdb=" O GLYJE 129 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N VALJE 131 " --> pdb=" O ILEJE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALJE 193 " --> pdb=" O VALJE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERJE 133 " --> pdb=" O VALJE 193 " (cutoff:3.500A) removed outlier: 11.907A pdb=" N ILEJE 195 " --> pdb=" O SERJE 133 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'JF' and resid 58 through 65 removed outlier: 3.701A pdb=" N GLYJF 192 " --> pdb=" O GLYJF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYJF 129 " --> pdb=" O ILEJF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILEJF 191 " --> pdb=" O GLYJF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALJF 131 " --> pdb=" O ILEJF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALJF 193 " --> pdb=" O VALJF 131 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N SERJF 133 " --> pdb=" O VALJF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILEJF 195 " --> pdb=" O SERJF 133 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEUJF 163 " --> pdb=" O TYRJJ 117 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'JF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUJF 115 " --> pdb=" O LEUJG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGJG 165 " --> pdb=" O GLUJF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRJF 117 " --> pdb=" O ARGJG 165 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N VALJG 193 " --> pdb=" O SERJG 133 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N THRJG 59 " --> pdb=" O ALAJG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYJG 192 " --> pdb=" O THRJG 59 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLYJG 61 " --> pdb=" O GLYJG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUJG 194 " --> pdb=" O GLYJG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEJG 63 " --> pdb=" O LEUJG 194 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'JG' and resid 115 through 117 removed outlier: 3.722A pdb=" N GLUJG 115 " --> pdb=" O ILEJH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALJH 193 " --> pdb=" O SERJH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRJH 59 " --> pdb=" O ALAJH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYJH 192 " --> pdb=" O THRJH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYJH 61 " --> pdb=" O GLYJH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEUJH 194 " --> pdb=" O GLYJH 61 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILEJH 63 " --> pdb=" O LEUJH 194 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'JH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUJH 115 " --> pdb=" O ILEJI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYJI 129 " --> pdb=" O ILEJI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILEJI 191 " --> pdb=" O GLYJI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALJI 131 " --> pdb=" O ILEJI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALJI 193 " --> pdb=" O VALJI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERJI 133 " --> pdb=" O VALJI 193 " (cutoff:3.500A) removed outlier: 11.603A pdb=" N ILEJI 195 " --> pdb=" O SERJI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRJI 59 " --> pdb=" O ALAJI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYJI 192 " --> pdb=" O THRJI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYJI 61 " --> pdb=" O GLYJI 192 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N LEUJI 194 " --> pdb=" O GLYJI 61 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILEJI 63 " --> pdb=" O LEUJI 194 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'JI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLUJI 115 " --> pdb=" O LEUJJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGJJ 165 " --> pdb=" O GLUJI 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRJI 117 " --> pdb=" O ARGJJ 165 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N GLYJJ 129 " --> pdb=" O ILEJJ 189 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N ILEJJ 191 " --> pdb=" O GLYJJ 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N VALJJ 131 " --> pdb=" O ILEJJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALJJ 193 " --> pdb=" O VALJJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERJJ 133 " --> pdb=" O VALJJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEJJ 195 " --> pdb=" O SERJJ 133 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THRJJ 59 " --> pdb=" O ALAJJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYJJ 192 " --> pdb=" O THRJJ 59 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N GLYJJ 61 " --> pdb=" O GLYJJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUJJ 194 " --> pdb=" O GLYJJ 61 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N ILEJJ 63 " --> pdb=" O LEUJJ 194 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'KA' and resid 58 through 64 removed outlier: 6.986A pdb=" N THRKA 59 " --> pdb=" O ALAKA 190 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N GLYKA 192 " --> pdb=" O THRKA 59 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLYKA 61 " --> pdb=" O GLYKA 192 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N LEUKA 194 " --> pdb=" O GLYKA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILEKA 63 " --> pdb=" O LEUKA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYKA 129 " --> pdb=" O ILEKA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILEKA 191 " --> pdb=" O GLYKA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALKA 131 " --> pdb=" O ILEKA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALKA 193 " --> pdb=" O VALKA 131 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N SERKA 133 " --> pdb=" O VALKA 193 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'KA' and resid 115 through 117 removed outlier: 3.757A pdb=" N GLUKA 115 " --> pdb=" O ILEKB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYKB 129 " --> pdb=" O ILEKB 189 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N ILEKB 191 " --> pdb=" O GLYKB 129 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N VALKB 131 " --> pdb=" O ILEKB 191 " (cutoff:3.500A) removed outlier: 8.573A pdb=" N VALKB 193 " --> pdb=" O VALKB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERKB 133 " --> pdb=" O VALKB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILEKB 195 " --> pdb=" O SERKB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRKB 59 " --> pdb=" O ALAKB 190 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N GLYKB 192 " --> pdb=" O THRKB 59 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLYKB 61 " --> pdb=" O GLYKB 192 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LEUKB 194 " --> pdb=" O GLYKB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILEKB 63 " --> pdb=" O LEUKB 194 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'KB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLUKB 115 " --> pdb=" O ILEKC 161 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N GLYKC 129 " --> pdb=" O ILEKC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILEKC 191 " --> pdb=" O GLYKC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALKC 131 " --> pdb=" O ILEKC 191 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N VALKC 193 " --> pdb=" O VALKC 131 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N SERKC 133 " --> pdb=" O VALKC 193 " (cutoff:3.500A) removed outlier: 11.520A pdb=" N ILEKC 195 " --> pdb=" O SERKC 133 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THRKC 59 " --> pdb=" O ALAKC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYKC 192 " --> pdb=" O THRKC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYKC 61 " --> pdb=" O GLYKC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEUKC 194 " --> pdb=" O GLYKC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILEKC 63 " --> pdb=" O LEUKC 194 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'KC' and resid 115 through 117 removed outlier: 6.253A pdb=" N GLUKC 115 " --> pdb=" O LEUKD 163 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ARGKD 165 " --> pdb=" O GLUKC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRKC 117 " --> pdb=" O ARGKD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYKD 129 " --> pdb=" O ILEKD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILEKD 191 " --> pdb=" O GLYKD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALKD 131 " --> pdb=" O ILEKD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALKD 193 " --> pdb=" O VALKD 131 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N SERKD 133 " --> pdb=" O VALKD 193 " (cutoff:3.500A) removed outlier: 10.967A pdb=" N ILEKD 195 " --> pdb=" O SERKD 133 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'KD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYKE 129 " --> pdb=" O ILEKE 189 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N ILEKE 191 " --> pdb=" O GLYKE 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VALKE 131 " --> pdb=" O ILEKE 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALKE 193 " --> pdb=" O VALKE 131 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SERKE 133 " --> pdb=" O VALKE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILEKE 195 " --> pdb=" O SERKE 133 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'KF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYKF 192 " --> pdb=" O GLYKF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYKF 129 " --> pdb=" O ILEKF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILEKF 191 " --> pdb=" O GLYKF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALKF 131 " --> pdb=" O ILEKF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALKF 193 " --> pdb=" O VALKF 131 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N SERKF 133 " --> pdb=" O VALKF 193 " (cutoff:3.500A) removed outlier: 11.501A pdb=" N ILEKF 195 " --> pdb=" O SERKF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEUKF 163 " --> pdb=" O TYRKJ 117 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'KF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLUKF 115 " --> pdb=" O LEUKG 163 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N ARGKG 165 " --> pdb=" O GLUKF 115 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N TYRKF 117 " --> pdb=" O ARGKG 165 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N VALKG 193 " --> pdb=" O SERKG 133 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N THRKG 59 " --> pdb=" O ALAKG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYKG 192 " --> pdb=" O THRKG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYKG 61 " --> pdb=" O GLYKG 192 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N LEUKG 194 " --> pdb=" O GLYKG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILEKG 63 " --> pdb=" O LEUKG 194 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'KG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLUKG 115 " --> pdb=" O ILEKH 161 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VALKH 193 " --> pdb=" O SERKH 133 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N THRKH 59 " --> pdb=" O ALAKH 190 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N GLYKH 192 " --> pdb=" O THRKH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYKH 61 " --> pdb=" O GLYKH 192 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEUKH 194 " --> pdb=" O GLYKH 61 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ILEKH 63 " --> pdb=" O LEUKH 194 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'KH' and resid 115 through 117 removed outlier: 3.912A pdb=" N GLUKH 115 " --> pdb=" O ILEKI 161 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N GLYKI 129 " --> pdb=" O ILEKI 189 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N ILEKI 191 " --> pdb=" O GLYKI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALKI 131 " --> pdb=" O ILEKI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALKI 193 " --> pdb=" O VALKI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERKI 133 " --> pdb=" O VALKI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILEKI 195 " --> pdb=" O SERKI 133 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THRKI 59 " --> pdb=" O ALAKI 190 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N GLYKI 192 " --> pdb=" O THRKI 59 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N GLYKI 61 " --> pdb=" O GLYKI 192 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N LEUKI 194 " --> pdb=" O GLYKI 61 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ILEKI 63 " --> pdb=" O LEUKI 194 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'KI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLUKI 115 " --> pdb=" O LEUKJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGKJ 165 " --> pdb=" O GLUKI 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRKI 117 " --> pdb=" O ARGKJ 165 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N GLYKJ 129 " --> pdb=" O ILEKJ 189 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N ILEKJ 191 " --> pdb=" O GLYKJ 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N VALKJ 131 " --> pdb=" O ILEKJ 191 " (cutoff:3.500A) removed outlier: 8.505A pdb=" N VALKJ 193 " --> pdb=" O VALKJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERKJ 133 " --> pdb=" O VALKJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILEKJ 195 " --> pdb=" O SERKJ 133 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THRKJ 59 " --> pdb=" O ALAKJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYKJ 192 " --> pdb=" O THRKJ 59 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLYKJ 61 " --> pdb=" O GLYKJ 192 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEUKJ 194 " --> pdb=" O GLYKJ 61 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILEKJ 63 " --> pdb=" O LEUKJ 194 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'LA' and resid 58 through 64 removed outlier: 6.985A pdb=" N THRLA 59 " --> pdb=" O ALALA 190 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N GLYLA 192 " --> pdb=" O THRLA 59 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLYLA 61 " --> pdb=" O GLYLA 192 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N LEULA 194 " --> pdb=" O GLYLA 61 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ILELA 63 " --> pdb=" O LEULA 194 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N GLYLA 129 " --> pdb=" O ILELA 189 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ILELA 191 " --> pdb=" O GLYLA 129 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N VALLA 131 " --> pdb=" O ILELA 191 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N VALLA 193 " --> pdb=" O VALLA 131 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N SERLA 133 " --> pdb=" O VALLA 193 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'LA' and resid 115 through 117 removed outlier: 3.757A pdb=" N GLULA 115 " --> pdb=" O ILELB 161 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLYLB 129 " --> pdb=" O ILELB 189 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ILELB 191 " --> pdb=" O GLYLB 129 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VALLB 131 " --> pdb=" O ILELB 191 " (cutoff:3.500A) removed outlier: 8.574A pdb=" N VALLB 193 " --> pdb=" O VALLB 131 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N SERLB 133 " --> pdb=" O VALLB 193 " (cutoff:3.500A) removed outlier: 11.200A pdb=" N ILELB 195 " --> pdb=" O SERLB 133 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N THRLB 59 " --> pdb=" O ALALB 190 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N GLYLB 192 " --> pdb=" O THRLB 59 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLYLB 61 " --> pdb=" O GLYLB 192 " (cutoff:3.500A) removed outlier: 8.029A pdb=" N LEULB 194 " --> pdb=" O GLYLB 61 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ILELB 63 " --> pdb=" O LEULB 194 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'LB' and resid 115 through 117 removed outlier: 3.518A pdb=" N GLULB 115 " --> pdb=" O ILELC 161 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N GLYLC 129 " --> pdb=" O ILELC 189 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ILELC 191 " --> pdb=" O GLYLC 129 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VALLC 131 " --> pdb=" O ILELC 191 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N VALLC 193 " --> pdb=" O VALLC 131 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N SERLC 133 " --> pdb=" O VALLC 193 " (cutoff:3.500A) removed outlier: 11.521A pdb=" N ILELC 195 " --> pdb=" O SERLC 133 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N THRLC 59 " --> pdb=" O ALALC 190 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N GLYLC 192 " --> pdb=" O THRLC 59 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLYLC 61 " --> pdb=" O GLYLC 192 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEULC 194 " --> pdb=" O GLYLC 61 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILELC 63 " --> pdb=" O LEULC 194 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'LC' and resid 115 through 117 removed outlier: 6.252A pdb=" N GLULC 115 " --> pdb=" O LEULD 163 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ARGLD 165 " --> pdb=" O GLULC 115 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYRLC 117 " --> pdb=" O ARGLD 165 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLYLD 129 " --> pdb=" O ILELD 189 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ILELD 191 " --> pdb=" O GLYLD 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VALLD 131 " --> pdb=" O ILELD 191 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N VALLD 193 " --> pdb=" O VALLD 131 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N SERLD 133 " --> pdb=" O VALLD 193 " (cutoff:3.500A) removed outlier: 10.967A pdb=" N ILELD 195 " --> pdb=" O SERLD 133 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'LD' and resid 115 through 117 removed outlier: 6.188A pdb=" N GLYLE 129 " --> pdb=" O ILELE 189 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ILELE 191 " --> pdb=" O GLYLE 129 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N VALLE 131 " --> pdb=" O ILELE 191 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N VALLE 193 " --> pdb=" O VALLE 131 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SERLE 133 " --> pdb=" O VALLE 193 " (cutoff:3.500A) removed outlier: 11.906A pdb=" N ILELE 195 " --> pdb=" O SERLE 133 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'LF' and resid 58 through 65 removed outlier: 3.700A pdb=" N GLYLF 192 " --> pdb=" O GLYLF 61 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLYLF 129 " --> pdb=" O ILELF 189 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILELF 191 " --> pdb=" O GLYLF 129 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VALLF 131 " --> pdb=" O ILELF 191 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N VALLF 193 " --> pdb=" O VALLF 131 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N SERLF 133 " --> pdb=" O VALLF 193 " (cutoff:3.500A) removed outlier: 11.502A pdb=" N ILELF 195 " --> pdb=" O SERLF 133 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N LEULF 163 " --> pdb=" O TYRLJ 117 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'LF' and resid 115 through 117 removed outlier: 6.311A pdb=" N GLULF 115 " --> pdb=" O LEULG 163 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N ARGLG 165 " --> pdb=" O GLULF 115 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYRLF 117 " --> pdb=" O ARGLG 165 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N VALLG 193 " --> pdb=" O SERLG 133 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N THRLG 59 " --> pdb=" O ALALG 190 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N GLYLG 192 " --> pdb=" O THRLG 59 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N GLYLG 61 " --> pdb=" O GLYLG 192 " (cutoff:3.500A) removed outlier: 8.634A pdb=" N LEULG 194 " --> pdb=" O GLYLG 61 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ILELG 63 " --> pdb=" O LEULG 194 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'LG' and resid 115 through 117 removed outlier: 3.723A pdb=" N GLULG 115 " --> pdb=" O ILELH 161 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VALLH 193 " --> pdb=" O SERLH 133 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THRLH 59 " --> pdb=" O ALALH 190 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N GLYLH 192 " --> pdb=" O THRLH 59 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLYLH 61 " --> pdb=" O GLYLH 192 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEULH 194 " --> pdb=" O GLYLH 61 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ILELH 63 " --> pdb=" O LEULH 194 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'LH' and resid 115 through 117 removed outlier: 3.911A pdb=" N GLULH 115 " --> pdb=" O ILELI 161 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLYLI 129 " --> pdb=" O ILELI 189 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILELI 191 " --> pdb=" O GLYLI 129 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N VALLI 131 " --> pdb=" O ILELI 191 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N VALLI 193 " --> pdb=" O VALLI 131 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N SERLI 133 " --> pdb=" O VALLI 193 " (cutoff:3.500A) removed outlier: 11.604A pdb=" N ILELI 195 " --> pdb=" O SERLI 133 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N THRLI 59 " --> pdb=" O ALALI 190 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N GLYLI 192 " --> pdb=" O THRLI 59 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N GLYLI 61 " --> pdb=" O GLYLI 192 " (cutoff:3.500A) removed outlier: 7.976A pdb=" N LEULI 194 " --> pdb=" O GLYLI 61 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILELI 63 " --> pdb=" O LEULI 194 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'LI' and resid 115 through 117 removed outlier: 6.075A pdb=" N GLULI 115 " --> pdb=" O LEULJ 163 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N ARGLJ 165 " --> pdb=" O GLULI 115 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N TYRLI 117 " --> pdb=" O ARGLJ 165 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLYLJ 129 " --> pdb=" O ILELJ 189 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILELJ 191 " --> pdb=" O GLYLJ 129 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N VALLJ 131 " --> pdb=" O ILELJ 191 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N VALLJ 193 " --> pdb=" O VALLJ 131 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N SERLJ 133 " --> pdb=" O VALLJ 193 " (cutoff:3.500A) removed outlier: 12.102A pdb=" N ILELJ 195 " --> pdb=" O SERLJ 133 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THRLJ 59 " --> pdb=" O ALALJ 190 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N GLYLJ 192 " --> pdb=" O THRLJ 59 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLYLJ 61 " --> pdb=" O GLYLJ 192 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N LEULJ 194 " --> pdb=" O GLYLJ 61 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILELJ 63 " --> pdb=" O LEULJ 194 " (cutoff:3.500A) 8605 hydrogen bonds defined for protein. 25563 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: 88.03 Time building geometry restraints manager: 45.20 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: 48154 1.34 - 1.46: 22886 1.46 - 1.57: 71832 1.57 - 1.69: 0 1.69 - 1.81: 600 Bond restraints: 143472 Sorted by residual: bond pdb=" CA THRKD 33 " pdb=" C THRKD 33 " ideal model delta sigma weight residual 1.520 1.530 -0.010 1.23e-02 6.61e+03 6.40e-01 bond pdb=" CA THRGD 33 " pdb=" C THRGD 33 " ideal model delta sigma weight residual 1.520 1.530 -0.010 1.23e-02 6.61e+03 6.37e-01 bond pdb=" CA THRHD 33 " pdb=" C THRHD 33 " ideal model delta sigma weight residual 1.520 1.530 -0.009 1.23e-02 6.61e+03 5.84e-01 bond pdb=" CA THRED 33 " pdb=" C THRED 33 " ideal model delta sigma weight residual 1.520 1.530 -0.009 1.23e-02 6.61e+03 5.83e-01 bond pdb=" CA THRJD 33 " pdb=" C THRJD 33 " ideal model delta sigma weight residual 1.520 1.530 -0.009 1.23e-02 6.61e+03 5.68e-01 ... (remaining 143467 not shown) Histogram of bond angle deviations from ideal: 100.54 - 107.24: 3778 107.24 - 113.94: 84100 113.94 - 120.64: 58428 120.64 - 127.34: 45829 127.34 - 134.03: 1377 Bond angle restraints: 193512 Sorted by residual: angle pdb=" C ILEKB 172 " pdb=" CA ILEKB 172 " pdb=" CB ILEKB 172 " ideal model delta sigma weight residual 114.00 110.75 3.25 1.31e+00 5.83e-01 6.16e+00 angle pdb=" C ILEHB 172 " pdb=" CA ILEHB 172 " pdb=" CB ILEHB 172 " ideal model delta sigma weight residual 114.00 110.75 3.25 1.31e+00 5.83e-01 6.16e+00 angle pdb=" C GLUKB 171 " pdb=" N ILEKB 172 " pdb=" CA ILEKB 172 " ideal model delta sigma weight residual 120.33 122.31 -1.98 8.00e-01 1.56e+00 6.15e+00 angle pdb=" C GLUEB 171 " pdb=" N ILEEB 172 " pdb=" CA ILEEB 172 " ideal model delta sigma weight residual 120.33 122.31 -1.98 8.00e-01 1.56e+00 6.13e+00 angle pdb=" C ILEIB 172 " pdb=" CA ILEIB 172 " pdb=" CB ILEIB 172 " ideal model delta sigma weight residual 114.00 110.76 3.24 1.31e+00 5.83e-01 6.13e+00 ... (remaining 193507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.59: 81723 17.59 - 35.18: 3190 35.18 - 52.76: 611 52.76 - 70.35: 288 70.35 - 87.94: 204 Dihedral angle restraints: 86016 sinusoidal: 34044 harmonic: 51972 Sorted by residual: dihedral pdb=" CA THRFC 59 " pdb=" C THRFC 59 " pdb=" N PHEFC 60 " pdb=" CA PHEFC 60 " ideal model delta harmonic sigma weight residual -180.00 -163.02 -16.98 0 5.00e+00 4.00e-02 1.15e+01 dihedral pdb=" CA THRKC 59 " pdb=" C THRKC 59 " pdb=" N PHEKC 60 " pdb=" CA PHEKC 60 " ideal model delta harmonic sigma weight residual 180.00 -163.03 -16.97 0 5.00e+00 4.00e-02 1.15e+01 dihedral pdb=" CA THRJC 59 " pdb=" C THRJC 59 " pdb=" N PHEJC 60 " pdb=" CA PHEJC 60 " ideal model delta harmonic sigma weight residual 180.00 -163.03 -16.97 0 5.00e+00 4.00e-02 1.15e+01 ... (remaining 86013 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 14055 0.027 - 0.055: 4868 0.055 - 0.082: 1341 0.082 - 0.109: 1385 0.109 - 0.137: 779 Chirality restraints: 22428 Sorted by residual: chirality pdb=" CA VALEB 131 " pdb=" N VALEB 131 " pdb=" C VALEB 131 " pdb=" CB VALEB 131 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.67e-01 chirality pdb=" CA VALIB 131 " pdb=" N VALIB 131 " pdb=" C VALIB 131 " pdb=" CB VALIB 131 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.60e-01 chirality pdb=" CA ILEFI 58 " pdb=" N ILEFI 58 " pdb=" C ILEFI 58 " pdb=" CB ILEFI 58 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.53e-01 ... (remaining 22425 not shown) Planarity restraints: 24852 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLYLH 61 " 0.008 2.00e-02 2.50e+03 1.59e-02 2.52e+00 pdb=" C GLYLH 61 " -0.027 2.00e-02 2.50e+03 pdb=" O GLYLH 61 " 0.010 2.00e-02 2.50e+03 pdb=" N VALLH 62 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYEH 61 " -0.008 2.00e-02 2.50e+03 1.58e-02 2.50e+00 pdb=" C GLYEH 61 " 0.027 2.00e-02 2.50e+03 pdb=" O GLYEH 61 " -0.010 2.00e-02 2.50e+03 pdb=" N VALEH 62 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYBH 61 " 0.008 2.00e-02 2.50e+03 1.58e-02 2.49e+00 pdb=" C GLYBH 61 " -0.027 2.00e-02 2.50e+03 pdb=" O GLYBH 61 " 0.010 2.00e-02 2.50e+03 pdb=" N VALBH 62 " 0.009 2.00e-02 2.50e+03 ... (remaining 24849 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 15882 2.75 - 3.29: 137806 3.29 - 3.82: 233939 3.82 - 4.36: 267710 4.36 - 4.90: 481415 Nonbonded interactions: 1136752 Sorted by model distance: nonbonded pdb=" O LYSDI 78 " pdb=" ND2 ASNDI 81 " model vdw 2.212 2.520 nonbonded pdb=" O LYSBI 78 " pdb=" ND2 ASNBI 81 " model vdw 2.212 2.520 nonbonded pdb=" O LYSFI 78 " pdb=" ND2 ASNFI 81 " model vdw 2.213 2.520 nonbonded pdb=" O LYSCI 78 " pdb=" ND2 ASNCI 81 " model vdw 2.213 2.520 nonbonded pdb=" O LYSJI 78 " pdb=" ND2 ASNJI 81 " model vdw 2.213 2.520 ... (remaining 1136747 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 'AA' and resid 34 through 196) selection = (chain 'AB' and resid 34 through 196) selection = (chain 'AC' and resid 34 through 196) selection = (chain 'AD' and resid 34 through 196) selection = chain 'AE' selection = (chain 'AF' and resid 34 through 196) selection = (chain 'AG' and resid 34 through 196) selection = (chain 'AH' and resid 34 through 196) selection = (chain 'AI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'AJ' selection = (chain 'BA' and resid 34 through 196) selection = (chain 'BB' and resid 34 through 196) selection = (chain 'BC' and resid 34 through 196) selection = (chain 'BD' and resid 34 through 196) selection = chain 'BE' selection = (chain 'BF' and resid 34 through 196) selection = (chain 'BG' and resid 34 through 196) selection = (chain 'BH' and resid 34 through 196) selection = (chain 'BI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'BJ' selection = (chain 'CA' and resid 34 through 196) selection = (chain 'CB' and resid 34 through 196) selection = (chain 'CC' and resid 34 through 196) selection = (chain 'CD' and resid 34 through 196) selection = chain 'CE' selection = (chain 'CF' and resid 34 through 196) selection = (chain 'CG' and resid 34 through 196) selection = (chain 'CH' and resid 34 through 196) selection = (chain 'CI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'CJ' selection = (chain 'DA' and resid 34 through 196) selection = (chain 'DB' and resid 34 through 196) selection = (chain 'DC' and resid 34 through 196) selection = (chain 'DD' and resid 34 through 196) selection = chain 'DE' selection = (chain 'DF' and resid 34 through 196) selection = (chain 'DG' and resid 34 through 196) selection = (chain 'DH' and resid 34 through 196) selection = (chain 'DI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'DJ' selection = (chain 'EA' and resid 34 through 196) selection = (chain 'EB' and resid 34 through 196) selection = (chain 'EC' and resid 34 through 196) selection = (chain 'ED' and resid 34 through 196) selection = chain 'EE' selection = (chain 'EF' and resid 34 through 196) selection = (chain 'EG' and resid 34 through 196) selection = (chain 'EH' and resid 34 through 196) selection = (chain 'EI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'EJ' selection = (chain 'FA' and resid 34 through 196) selection = (chain 'FB' and resid 34 through 196) selection = (chain 'FC' and resid 34 through 196) selection = (chain 'FD' and resid 34 through 196) selection = chain 'FE' selection = (chain 'FF' and resid 34 through 196) selection = (chain 'FG' and resid 34 through 196) selection = (chain 'FH' and resid 34 through 196) selection = (chain 'FI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'FJ' selection = (chain 'GA' and resid 34 through 196) selection = (chain 'GB' and resid 34 through 196) selection = (chain 'GC' and resid 34 through 196) selection = (chain 'GD' and resid 34 through 196) selection = chain 'GE' selection = (chain 'GF' and resid 34 through 196) selection = (chain 'GG' and resid 34 through 196) selection = (chain 'GH' and resid 34 through 196) selection = (chain 'GI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'GJ' selection = (chain 'HA' and resid 34 through 196) selection = (chain 'HB' and resid 34 through 196) selection = (chain 'HC' and resid 34 through 196) selection = (chain 'HD' and resid 34 through 196) selection = chain 'HE' selection = (chain 'HF' and resid 34 through 196) selection = (chain 'HG' and resid 34 through 196) selection = (chain 'HH' and resid 34 through 196) selection = (chain 'HI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'HJ' selection = (chain 'IA' and resid 34 through 196) selection = (chain 'IB' and resid 34 through 196) selection = (chain 'IC' and resid 34 through 196) selection = (chain 'ID' and resid 34 through 196) selection = chain 'IE' selection = (chain 'IF' and resid 34 through 196) selection = (chain 'IG' and resid 34 through 196) selection = (chain 'IH' and resid 34 through 196) selection = (chain 'II' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'IJ' selection = (chain 'JA' and resid 34 through 196) selection = (chain 'JB' and resid 34 through 196) selection = (chain 'JC' and resid 34 through 196) selection = (chain 'JD' and resid 34 through 196) selection = chain 'JE' selection = (chain 'JF' and resid 34 through 196) selection = (chain 'JG' and resid 34 through 196) selection = (chain 'JH' and resid 34 through 196) selection = (chain 'JI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'JJ' selection = (chain 'KA' and resid 34 through 196) selection = (chain 'KB' and resid 34 through 196) selection = (chain 'KC' and resid 34 through 196) selection = (chain 'KD' and resid 34 through 196) selection = chain 'KE' selection = (chain 'KF' and resid 34 through 196) selection = (chain 'KG' and resid 34 through 196) selection = (chain 'KH' and resid 34 through 196) selection = (chain 'KI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'KJ' selection = (chain 'LA' and resid 34 through 196) selection = (chain 'LB' and resid 34 through 196) selection = (chain 'LC' and resid 34 through 196) selection = (chain 'LD' and resid 34 through 196) selection = chain 'LE' selection = (chain 'LF' and resid 34 through 196) selection = (chain 'LG' and resid 34 through 196) selection = (chain 'LH' and resid 34 through 196) selection = (chain 'LI' and (resid 34 through 112 or resid 114 through 196)) selection = chain 'LJ' } 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: 2.780 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 18.130 Check model and map are aligned: 1.490 Set scattering table: 0.950 Process input model: 311.930 Find NCS groups from input model: 8.720 Set up NCS constraints: 0.480 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 347.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 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 : 0.002 0.024 143472 Z= 0.148 Angle : 0.453 5.909 193512 Z= 0.278 Chirality : 0.042 0.137 22428 Planarity : 0.003 0.029 24852 Dihedral : 11.662 87.938 52584 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 3.31 % Allowed : 4.80 % Favored : 91.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.60 (0.06), residues: 18060 helix: 2.31 (0.05), residues: 9444 sheet: -0.45 (0.08), residues: 4164 loop : -0.02 (0.10), residues: 4452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPGF 84 HIS 0.003 0.001 HISHD 154 PHE 0.023 0.002 PHELG 60 TYR 0.005 0.001 TYRCJ 117 ARG 0.004 0.000 ARGIH 153 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5863 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 5383 time to evaluate : 11.812 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 82 LYS cc_start: 0.9277 (mmtt) cc_final: 0.8791 (mmtm) REVERT: AA 149 ASP cc_start: 0.8282 (t0) cc_final: 0.8040 (t0) REVERT: AA 153 ARG cc_start: 0.8784 (mtp180) cc_final: 0.8557 (mtp-110) REVERT: AB 45 LYS cc_start: 0.8663 (tttt) cc_final: 0.8436 (mtmm) REVERT: AB 81 ASN cc_start: 0.6658 (OUTLIER) cc_final: 0.5482 (p0) REVERT: AB 92 GLU cc_start: 0.8450 (tt0) cc_final: 0.8162 (tt0) REVERT: AB 122 THR cc_start: 0.8906 (p) cc_final: 0.8447 (p) REVERT: AB 149 ASP cc_start: 0.8540 (t0) cc_final: 0.8011 (t0) REVERT: AB 171 GLU cc_start: 0.8073 (mp0) cc_final: 0.7798 (mp0) REVERT: AC 36 PHE cc_start: 0.7511 (t80) cc_final: 0.7230 (t80) REVERT: AC 116 ILE cc_start: 0.9053 (mt) cc_final: 0.8699 (mp) REVERT: AC 160 ASP cc_start: 0.8250 (m-30) cc_final: 0.7456 (m-30) REVERT: AC 185 ILE cc_start: 0.9444 (mt) cc_final: 0.9220 (mm) REVERT: AD 145 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8432 (pt0) REVERT: AE 44 SER cc_start: 0.9361 (m) cc_final: 0.9109 (p) REVERT: AE 70 GLN cc_start: 0.8422 (pt0) cc_final: 0.6859 (pt0) REVERT: AE 95 ASN cc_start: 0.7631 (m-40) cc_final: 0.7185 (m110) REVERT: AE 184 ASP cc_start: 0.8485 (m-30) cc_final: 0.7709 (m-30) REVERT: AE 186 ASP cc_start: 0.7348 (m-30) cc_final: 0.6712 (m-30) REVERT: AF 49 ASN cc_start: 0.8340 (t0) cc_final: 0.8090 (t0) REVERT: AF 136 ASN cc_start: 0.8404 (m-40) cc_final: 0.8180 (m110) REVERT: AF 171 GLU cc_start: 0.8141 (mp0) cc_final: 0.7598 (mp0) REVERT: AG 36 PHE cc_start: 0.8577 (t80) cc_final: 0.8314 (t80) REVERT: AG 38 TYR cc_start: 0.8117 (m-80) cc_final: 0.7027 (m-10) REVERT: AG 41 SER cc_start: 0.8925 (m) cc_final: 0.8691 (p) REVERT: AG 141 ASP cc_start: 0.7578 (p0) cc_final: 0.7344 (p0) REVERT: AH 117 TYR cc_start: 0.8726 (m-80) cc_final: 0.8524 (m-80) REVERT: AH 149 ASP cc_start: 0.8549 (t0) cc_final: 0.8289 (t0) REVERT: AH 157 ARG cc_start: 0.7700 (mtm110) cc_final: 0.7340 (ttp-110) REVERT: AI 59 THR cc_start: 0.9328 (m) cc_final: 0.9000 (p) REVERT: AI 81 ASN cc_start: 0.8203 (OUTLIER) cc_final: 0.7539 (p0) REVERT: AI 114 MET cc_start: 0.8456 (ptp) cc_final: 0.8203 (ptm) REVERT: AJ 36 PHE cc_start: 0.7104 (t80) cc_final: 0.6874 (t80) REVERT: AJ 141 ASP cc_start: 0.8235 (m-30) cc_final: 0.8007 (t0) REVERT: AJ 186 ASP cc_start: 0.8138 (m-30) cc_final: 0.7799 (m-30) REVERT: BA 63 ILE cc_start: 0.9318 (mt) cc_final: 0.8839 (tt) REVERT: BA 82 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8938 (mmtm) REVERT: BA 93 MET cc_start: 0.8501 (mmm) cc_final: 0.8002 (tpp) REVERT: BA 137 HIS cc_start: 0.8526 (p-80) cc_final: 0.8200 (p90) REVERT: BA 149 ASP cc_start: 0.8235 (t0) cc_final: 0.8030 (t0) REVERT: BB 122 THR cc_start: 0.9283 (p) cc_final: 0.8908 (p) REVERT: BB 127 ARG cc_start: 0.8060 (mtm180) cc_final: 0.7858 (mpp80) REVERT: BC 45 LYS cc_start: 0.8433 (mmtm) cc_final: 0.7626 (mmtt) REVERT: BC 64 THR cc_start: 0.9069 (p) cc_final: 0.8846 (p) REVERT: BC 82 LYS cc_start: 0.9156 (mmtp) cc_final: 0.8467 (tppp) REVERT: BC 93 MET cc_start: 0.9091 (mmm) cc_final: 0.8830 (mmm) REVERT: BC 136 ASN cc_start: 0.8309 (m-40) cc_final: 0.7969 (m-40) REVERT: BD 42 GLU cc_start: 0.7915 (tp30) cc_final: 0.7683 (mm-30) REVERT: BD 45 LYS cc_start: 0.9034 (mttt) cc_final: 0.8594 (mtpt) REVERT: BD 49 ASN cc_start: 0.8581 (m-40) cc_final: 0.8248 (m110) REVERT: BD 135 PHE cc_start: 0.7764 (t80) cc_final: 0.7495 (t80) REVERT: BD 191 ILE cc_start: 0.9319 (mt) cc_final: 0.9065 (mm) REVERT: BE 41 SER cc_start: 0.8996 (m) cc_final: 0.8541 (p) REVERT: BE 44 SER cc_start: 0.9453 (m) cc_final: 0.9152 (p) REVERT: BE 82 LYS cc_start: 0.9214 (tptm) cc_final: 0.8693 (mmtt) REVERT: BE 95 ASN cc_start: 0.7541 (m-40) cc_final: 0.7285 (m-40) REVERT: BE 99 SER cc_start: 0.9137 (t) cc_final: 0.8823 (p) REVERT: BF 136 ASN cc_start: 0.7732 (m-40) cc_final: 0.7471 (m110) REVERT: BF 171 GLU cc_start: 0.7946 (mp0) cc_final: 0.7114 (mp0) REVERT: BG 35 HIS cc_start: 0.8039 (p90) cc_final: 0.7614 (p90) REVERT: BG 36 PHE cc_start: 0.8503 (t80) cc_final: 0.8081 (t80) REVERT: BH 141 ASP cc_start: 0.8058 (m-30) cc_final: 0.7659 (m-30) REVERT: BH 184 ASP cc_start: 0.7876 (m-30) cc_final: 0.7268 (m-30) REVERT: BI 45 LYS cc_start: 0.8660 (mttt) cc_final: 0.8414 (mtpp) REVERT: BI 66 ASP cc_start: 0.7385 (m-30) cc_final: 0.7110 (m-30) REVERT: BI 93 MET cc_start: 0.8805 (mmm) cc_final: 0.8262 (tpp) REVERT: BJ 70 GLN cc_start: 0.8813 (pt0) cc_final: 0.8125 (pt0) REVERT: BJ 137 HIS cc_start: 0.7129 (p-80) cc_final: 0.6905 (p90) REVERT: BJ 154 HIS cc_start: 0.8096 (m-70) cc_final: 0.7620 (m-70) REVERT: CA 63 ILE cc_start: 0.9158 (mt) cc_final: 0.8821 (tt) REVERT: CA 82 LYS cc_start: 0.9442 (mmtt) cc_final: 0.8983 (mmtm) REVERT: CA 145 GLU cc_start: 0.8802 (mt-10) cc_final: 0.8564 (mt-10) REVERT: CB 49 ASN cc_start: 0.8555 (m-40) cc_final: 0.8148 (m-40) REVERT: CB 81 ASN cc_start: 0.6993 (OUTLIER) cc_final: 0.5901 (p0) REVERT: CB 92 GLU cc_start: 0.8337 (tt0) cc_final: 0.8121 (tt0) REVERT: CB 115 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7954 (mm-30) REVERT: CC 35 HIS cc_start: 0.7927 (m-70) cc_final: 0.7698 (m90) REVERT: CD 54 LEU cc_start: 0.9143 (mt) cc_final: 0.8216 (mt) REVERT: CD 135 PHE cc_start: 0.7670 (t80) cc_final: 0.7455 (t80) REVERT: CE 41 SER cc_start: 0.8969 (m) cc_final: 0.8702 (p) REVERT: CE 45 LYS cc_start: 0.9089 (tttt) cc_final: 0.8742 (mtpp) REVERT: CE 70 GLN cc_start: 0.8631 (pt0) cc_final: 0.8044 (pt0) REVERT: CE 186 ASP cc_start: 0.7384 (m-30) cc_final: 0.5983 (m-30) REVERT: CF 36 PHE cc_start: 0.8039 (t80) cc_final: 0.7550 (t80) REVERT: CF 70 GLN cc_start: 0.8766 (mt0) cc_final: 0.8559 (mt0) REVERT: CF 135 PHE cc_start: 0.7336 (t80) cc_final: 0.7131 (t80) REVERT: CF 141 ASP cc_start: 0.7987 (m-30) cc_final: 0.7752 (m-30) REVERT: CG 36 PHE cc_start: 0.8308 (t80) cc_final: 0.8077 (t80) REVERT: CG 93 MET cc_start: 0.9303 (mmm) cc_final: 0.8892 (mmm) REVERT: CG 122 THR cc_start: 0.8980 (p) cc_final: 0.8769 (p) REVERT: CG 141 ASP cc_start: 0.7424 (p0) cc_final: 0.7046 (p0) REVERT: CH 42 GLU cc_start: 0.7732 (tp30) cc_final: 0.7511 (mm-30) REVERT: CH 157 ARG cc_start: 0.7784 (mtm110) cc_final: 0.7526 (ttp-110) REVERT: CH 186 ASP cc_start: 0.8492 (m-30) cc_final: 0.8156 (m-30) REVERT: CI 36 PHE cc_start: 0.7241 (t80) cc_final: 0.7029 (t80) REVERT: CI 59 THR cc_start: 0.9183 (m) cc_final: 0.8872 (p) REVERT: CI 60 PHE cc_start: 0.8528 (t80) cc_final: 0.8309 (t80) REVERT: CI 81 ASN cc_start: 0.8428 (OUTLIER) cc_final: 0.7856 (p0) REVERT: CJ 186 ASP cc_start: 0.7741 (m-30) cc_final: 0.7359 (m-30) REVERT: DA 49 ASN cc_start: 0.8979 (m-40) cc_final: 0.8502 (m110) REVERT: DA 63 ILE cc_start: 0.9091 (mt) cc_final: 0.8735 (tp) REVERT: DA 82 LYS cc_start: 0.9315 (mmtt) cc_final: 0.9075 (mmtm) REVERT: DA 88 LEU cc_start: 0.8884 (tp) cc_final: 0.8662 (mt) REVERT: DA 128 PHE cc_start: 0.8653 (m-80) cc_final: 0.8428 (m-80) REVERT: DA 137 HIS cc_start: 0.8147 (p-80) cc_final: 0.7795 (p90) REVERT: DA 165 ARG cc_start: 0.8777 (mmm-85) cc_final: 0.8563 (mmm160) REVERT: DA 184 ASP cc_start: 0.8144 (m-30) cc_final: 0.7868 (m-30) REVERT: DA 193 VAL cc_start: 0.9178 (t) cc_final: 0.8893 (p) REVERT: DB 93 MET cc_start: 0.8896 (mmm) cc_final: 0.8522 (mmm) REVERT: DB 115 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7917 (mm-30) REVERT: DB 165 ARG cc_start: 0.8503 (mtt-85) cc_final: 0.8079 (mtt-85) REVERT: DC 41 SER cc_start: 0.8325 (p) cc_final: 0.8074 (p) REVERT: DC 45 LYS cc_start: 0.8577 (mmtm) cc_final: 0.8215 (mmtt) REVERT: DC 134 ARG cc_start: 0.7688 (ttm-80) cc_final: 0.7462 (ttm-80) REVERT: DD 54 LEU cc_start: 0.9187 (mt) cc_final: 0.8308 (mt) REVERT: DD 79 HIS cc_start: 0.7344 (t70) cc_final: 0.7111 (t-90) REVERT: DE 38 TYR cc_start: 0.4765 (m-80) cc_final: 0.4488 (m-80) REVERT: DF 49 ASN cc_start: 0.8228 (t0) cc_final: 0.7935 (t0) REVERT: DF 85 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7328 (mt-10) REVERT: DG 70 GLN cc_start: 0.8535 (pt0) cc_final: 0.7659 (pt0) REVERT: DG 93 MET cc_start: 0.9383 (mmm) cc_final: 0.9056 (mmm) REVERT: DG 141 ASP cc_start: 0.7750 (p0) cc_final: 0.7383 (p0) REVERT: DG 160 ASP cc_start: 0.8603 (m-30) cc_final: 0.8204 (m-30) REVERT: DH 66 ASP cc_start: 0.8391 (OUTLIER) cc_final: 0.8053 (m-30) REVERT: DH 141 ASP cc_start: 0.7785 (m-30) cc_final: 0.7344 (m-30) REVERT: DI 45 LYS cc_start: 0.8851 (mttt) cc_final: 0.8604 (mtpp) REVERT: DI 59 THR cc_start: 0.9301 (m) cc_final: 0.8828 (p) REVERT: DI 66 ASP cc_start: 0.7532 (m-30) cc_final: 0.7327 (m-30) REVERT: DI 67 THR cc_start: 0.8590 (p) cc_final: 0.7615 (p) REVERT: DI 79 HIS cc_start: 0.7692 (t70) cc_final: 0.7466 (t70) REVERT: DI 92 GLU cc_start: 0.7407 (tt0) cc_final: 0.7105 (tt0) REVERT: DJ 42 GLU cc_start: 0.9075 (tp30) cc_final: 0.8822 (mm-30) REVERT: DJ 93 MET cc_start: 0.8768 (mmm) cc_final: 0.8405 (mmm) REVERT: DJ 186 ASP cc_start: 0.8074 (m-30) cc_final: 0.7480 (m-30) REVERT: EA 63 ILE cc_start: 0.9314 (mt) cc_final: 0.8921 (tt) REVERT: EA 82 LYS cc_start: 0.9346 (mmtt) cc_final: 0.9061 (mmtm) REVERT: EA 128 PHE cc_start: 0.8868 (m-80) cc_final: 0.8582 (m-10) REVERT: EB 93 MET cc_start: 0.8847 (mmm) cc_final: 0.8529 (mmm) REVERT: EB 145 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7593 (mt-10) REVERT: EB 165 ARG cc_start: 0.8584 (mtt-85) cc_final: 0.8284 (mtt-85) REVERT: EC 45 LYS cc_start: 0.8466 (mmtm) cc_final: 0.8117 (mmtp) REVERT: EC 64 THR cc_start: 0.9265 (p) cc_final: 0.9025 (p) REVERT: ED 54 LEU cc_start: 0.9349 (mt) cc_final: 0.8820 (mt) REVERT: ED 79 HIS cc_start: 0.7753 (t70) cc_final: 0.7534 (t-90) REVERT: ED 135 PHE cc_start: 0.7686 (t80) cc_final: 0.7157 (t80) REVERT: ED 145 GLU cc_start: 0.8740 (mm-30) cc_final: 0.8451 (pt0) REVERT: ED 164 VAL cc_start: 0.9480 (t) cc_final: 0.9147 (m) REVERT: ED 186 ASP cc_start: 0.8434 (m-30) cc_final: 0.8075 (m-30) REVERT: EE 35 HIS cc_start: 0.6974 (OUTLIER) cc_final: 0.6560 (p-80) REVERT: EE 44 SER cc_start: 0.9362 (m) cc_final: 0.9161 (p) REVERT: EE 66 ASP cc_start: 0.7405 (m-30) cc_final: 0.7174 (m-30) REVERT: EE 70 GLN cc_start: 0.8464 (pt0) cc_final: 0.7735 (pt0) REVERT: EE 95 ASN cc_start: 0.8202 (m-40) cc_final: 0.7750 (m110) REVERT: EE 184 ASP cc_start: 0.8493 (m-30) cc_final: 0.7920 (m-30) REVERT: EF 68 LEU cc_start: 0.8398 (mp) cc_final: 0.8100 (tp) REVERT: EF 70 GLN cc_start: 0.8721 (mt0) cc_final: 0.8447 (mt0) REVERT: EF 136 ASN cc_start: 0.7551 (m-40) cc_final: 0.7333 (m110) REVERT: EG 81 ASN cc_start: 0.9012 (p0) cc_final: 0.8806 (p0) REVERT: EH 37 ASP cc_start: 0.8052 (OUTLIER) cc_final: 0.7731 (m-30) REVERT: EH 49 ASN cc_start: 0.8783 (m-40) cc_final: 0.8350 (m-40) REVERT: EH 66 ASP cc_start: 0.8111 (OUTLIER) cc_final: 0.7869 (m-30) REVERT: EH 141 ASP cc_start: 0.7643 (m-30) cc_final: 0.7423 (m-30) REVERT: EH 157 ARG cc_start: 0.7759 (mtm110) cc_final: 0.7407 (mtm110) REVERT: EI 66 ASP cc_start: 0.7443 (m-30) cc_final: 0.7186 (m-30) REVERT: EI 67 THR cc_start: 0.8993 (p) cc_final: 0.7698 (p) REVERT: EI 186 ASP cc_start: 0.7576 (m-30) cc_final: 0.7363 (m-30) REVERT: EJ 42 GLU cc_start: 0.8987 (tp30) cc_final: 0.8764 (mm-30) REVERT: EJ 70 GLN cc_start: 0.8434 (pt0) cc_final: 0.8060 (pt0) REVERT: EJ 186 ASP cc_start: 0.8147 (m-30) cc_final: 0.7883 (m-30) REVERT: FA 63 ILE cc_start: 0.9277 (mt) cc_final: 0.9012 (tt) REVERT: FA 70 GLN cc_start: 0.7789 (pt0) cc_final: 0.7563 (pt0) REVERT: FA 82 LYS cc_start: 0.9219 (mmtt) cc_final: 0.8894 (mmtm) REVERT: FA 160 ASP cc_start: 0.7962 (m-30) cc_final: 0.7762 (m-30) REVERT: FA 196 ARG cc_start: 0.4806 (ptt180) cc_final: 0.4303 (tpt-90) REVERT: FB 45 LYS cc_start: 0.8555 (tttt) cc_final: 0.8221 (mtmm) REVERT: FB 50 LEU cc_start: 0.9381 (mt) cc_final: 0.9176 (mt) REVERT: FB 81 ASN cc_start: 0.6414 (OUTLIER) cc_final: 0.5402 (p0) REVERT: FB 114 MET cc_start: 0.8501 (ptt) cc_final: 0.8029 (ptm) REVERT: FB 149 ASP cc_start: 0.8655 (t0) cc_final: 0.8330 (t0) REVERT: FC 45 LYS cc_start: 0.8205 (mmtm) cc_final: 0.7739 (mptt) REVERT: FC 81 ASN cc_start: 0.7665 (OUTLIER) cc_final: 0.6946 (p0) REVERT: FC 160 ASP cc_start: 0.8438 (m-30) cc_final: 0.7500 (m-30) REVERT: FD 45 LYS cc_start: 0.8982 (mttt) cc_final: 0.8512 (mttm) REVERT: FD 49 ASN cc_start: 0.8666 (m-40) cc_final: 0.8299 (m-40) REVERT: FD 54 LEU cc_start: 0.9020 (mt) cc_final: 0.8781 (mp) REVERT: FD 63 ILE cc_start: 0.9334 (mt) cc_final: 0.8967 (tt) REVERT: FD 93 MET cc_start: 0.9109 (mmm) cc_final: 0.8746 (mmm) REVERT: FD 122 THR cc_start: 0.8621 (p) cc_final: 0.8342 (t) REVERT: FD 145 GLU cc_start: 0.8588 (mm-30) cc_final: 0.8306 (pt0) REVERT: FE 41 SER cc_start: 0.8745 (m) cc_final: 0.8331 (p) REVERT: FE 95 ASN cc_start: 0.7963 (m-40) cc_final: 0.7695 (m110) REVERT: FE 120 LYS cc_start: 0.7956 (mttt) cc_final: 0.7682 (mmmt) REVERT: FE 184 ASP cc_start: 0.8533 (m-30) cc_final: 0.7357 (m-30) REVERT: FF 36 PHE cc_start: 0.8015 (t80) cc_final: 0.7248 (t80) REVERT: FF 70 GLN cc_start: 0.9025 (mt0) cc_final: 0.8795 (mt0) REVERT: FF 141 ASP cc_start: 0.8064 (m-30) cc_final: 0.7586 (m-30) REVERT: FF 171 GLU cc_start: 0.8135 (mp0) cc_final: 0.7271 (mp0) REVERT: FG 38 TYR cc_start: 0.8302 (m-80) cc_final: 0.7495 (m-10) REVERT: FG 66 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8212 (m-30) REVERT: FG 141 ASP cc_start: 0.7483 (p0) cc_final: 0.7098 (p0) REVERT: FH 45 LYS cc_start: 0.8400 (tttm) cc_final: 0.8163 (mtpp) REVERT: FH 49 ASN cc_start: 0.8821 (m-40) cc_final: 0.8522 (m110) REVERT: FH 93 MET cc_start: 0.8847 (mmm) cc_final: 0.8467 (mmp) REVERT: FH 149 ASP cc_start: 0.8401 (t0) cc_final: 0.8199 (t0) REVERT: FH 157 ARG cc_start: 0.7737 (mtm110) cc_final: 0.7377 (ttp-110) REVERT: FI 59 THR cc_start: 0.9308 (m) cc_final: 0.9023 (p) REVERT: FI 79 HIS cc_start: 0.7481 (t70) cc_final: 0.7105 (t-90) REVERT: FI 93 MET cc_start: 0.8886 (mmm) cc_final: 0.8574 (mmm) REVERT: FI 114 MET cc_start: 0.8633 (ptp) cc_final: 0.8413 (ptm) REVERT: FJ 42 GLU cc_start: 0.8966 (tp30) cc_final: 0.8741 (mm-30) REVERT: FJ 93 MET cc_start: 0.8884 (mmm) cc_final: 0.8318 (mmm) REVERT: FJ 135 PHE cc_start: 0.7590 (t80) cc_final: 0.7185 (t80) REVERT: FJ 141 ASP cc_start: 0.8106 (m-30) cc_final: 0.7874 (t0) REVERT: FJ 186 ASP cc_start: 0.8001 (m-30) cc_final: 0.7667 (m-30) REVERT: GA 49 ASN cc_start: 0.8980 (m-40) cc_final: 0.8520 (m110) REVERT: GA 82 LYS cc_start: 0.9280 (mmtt) cc_final: 0.8868 (mmtm) REVERT: GA 114 MET cc_start: 0.8641 (ptt) cc_final: 0.8394 (ptt) REVERT: GA 137 HIS cc_start: 0.8527 (p-80) cc_final: 0.8289 (p90) REVERT: GB 81 ASN cc_start: 0.6639 (OUTLIER) cc_final: 0.6407 (p0) REVERT: GB 88 LEU cc_start: 0.8462 (tp) cc_final: 0.8238 (tp) REVERT: GB 93 MET cc_start: 0.8978 (mmm) cc_final: 0.8597 (mmm) REVERT: GB 115 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7920 (mm-30) REVERT: GC 41 SER cc_start: 0.8476 (p) cc_final: 0.8161 (p) REVERT: GC 81 ASN cc_start: 0.7917 (OUTLIER) cc_final: 0.7623 (p0) REVERT: GC 93 MET cc_start: 0.8999 (mmm) cc_final: 0.8664 (mmp) REVERT: GD 63 ILE cc_start: 0.9202 (mt) cc_final: 0.8937 (tp) REVERT: GD 145 GLU cc_start: 0.8307 (mm-30) cc_final: 0.8103 (pt0) REVERT: GD 186 ASP cc_start: 0.8353 (m-30) cc_final: 0.8087 (m-30) REVERT: GE 93 MET cc_start: 0.8988 (mmm) cc_final: 0.8539 (mmm) REVERT: GE 95 ASN cc_start: 0.7835 (m-40) cc_final: 0.7629 (m110) REVERT: GE 120 LYS cc_start: 0.8073 (mttt) cc_final: 0.7753 (mmmt) REVERT: GF 70 GLN cc_start: 0.8997 (mt0) cc_final: 0.8751 (mt0) REVERT: GF 85 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7069 (mt-10) REVERT: GF 141 ASP cc_start: 0.8279 (m-30) cc_final: 0.7996 (m-30) REVERT: GG 38 TYR cc_start: 0.8485 (m-80) cc_final: 0.7842 (m-10) REVERT: GG 70 GLN cc_start: 0.8500 (pt0) cc_final: 0.8047 (pt0) REVERT: GI 66 ASP cc_start: 0.7406 (m-30) cc_final: 0.7179 (m-30) REVERT: GI 93 MET cc_start: 0.8897 (mmm) cc_final: 0.8671 (mmm) REVERT: GJ 36 PHE cc_start: 0.7494 (t80) cc_final: 0.6820 (t80) REVERT: GJ 67 THR cc_start: 0.7081 (p) cc_final: 0.6827 (p) REVERT: GJ 70 GLN cc_start: 0.8470 (pt0) cc_final: 0.8091 (pt0) REVERT: GJ 93 MET cc_start: 0.8816 (mmm) cc_final: 0.8599 (mmm) REVERT: GJ 171 GLU cc_start: 0.8394 (mp0) cc_final: 0.8043 (mp0) REVERT: HA 49 ASN cc_start: 0.8808 (m-40) cc_final: 0.8579 (m110) REVERT: HA 63 ILE cc_start: 0.9302 (mt) cc_final: 0.8919 (tt) REVERT: HA 66 ASP cc_start: 0.7801 (m-30) cc_final: 0.7410 (m-30) REVERT: HA 82 LYS cc_start: 0.9228 (mmtt) cc_final: 0.8889 (mmtm) REVERT: HA 114 MET cc_start: 0.8378 (ptt) cc_final: 0.7935 (ptt) REVERT: HA 137 HIS cc_start: 0.8185 (p-80) cc_final: 0.7747 (p90) REVERT: HA 145 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8522 (mt-10) REVERT: HB 53 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7335 (mt-10) REVERT: HB 165 ARG cc_start: 0.8377 (mtt-85) cc_final: 0.7604 (mtt-85) REVERT: HC 45 LYS cc_start: 0.8428 (mmtm) cc_final: 0.7871 (mmtt) REVERT: HC 93 MET cc_start: 0.9080 (mmm) cc_final: 0.8544 (tpp) REVERT: HD 54 LEU cc_start: 0.9275 (mt) cc_final: 0.8600 (mt) REVERT: HD 73 GLU cc_start: 0.9039 (tt0) cc_final: 0.8839 (tm-30) REVERT: HD 85 GLU cc_start: 0.7900 (mp0) cc_final: 0.7666 (mp0) REVERT: HD 122 THR cc_start: 0.8689 (p) cc_final: 0.8472 (t) REVERT: HD 135 PHE cc_start: 0.7695 (t80) cc_final: 0.7474 (t80) REVERT: HE 41 SER cc_start: 0.8767 (m) cc_final: 0.8508 (p) REVERT: HE 44 SER cc_start: 0.9413 (m) cc_final: 0.9111 (p) REVERT: HE 45 LYS cc_start: 0.9380 (tttt) cc_final: 0.8884 (mtpp) REVERT: HE 70 GLN cc_start: 0.8583 (pt0) cc_final: 0.7616 (pm20) REVERT: HE 95 ASN cc_start: 0.7244 (m-40) cc_final: 0.7011 (m110) REVERT: HE 120 LYS cc_start: 0.7925 (mttt) cc_final: 0.7330 (mmtp) REVERT: HE 181 ARG cc_start: 0.8834 (mtt-85) cc_final: 0.8540 (mtt180) REVERT: HF 36 PHE cc_start: 0.8061 (t80) cc_final: 0.7776 (t80) REVERT: HF 63 ILE cc_start: 0.9299 (mt) cc_final: 0.9020 (tp) REVERT: HF 70 GLN cc_start: 0.8860 (mt0) cc_final: 0.8513 (mt0) REVERT: HF 136 ASN cc_start: 0.7778 (m-40) cc_final: 0.6957 (m-40) REVERT: HF 141 ASP cc_start: 0.8097 (m-30) cc_final: 0.7757 (m-30) REVERT: HF 193 VAL cc_start: 0.9009 (t) cc_final: 0.8771 (t) REVERT: HG 70 GLN cc_start: 0.8624 (pt0) cc_final: 0.8195 (pt0) REVERT: HH 93 MET cc_start: 0.9030 (mmm) cc_final: 0.8653 (mmm) REVERT: HI 59 THR cc_start: 0.9058 (m) cc_final: 0.8701 (p) REVERT: HI 82 LYS cc_start: 0.8853 (mmtp) cc_final: 0.8592 (mmmm) REVERT: HJ 36 PHE cc_start: 0.7083 (t80) cc_final: 0.6340 (t80) REVERT: HJ 186 ASP cc_start: 0.8435 (m-30) cc_final: 0.7977 (m-30) REVERT: IA 49 ASN cc_start: 0.8774 (m-40) cc_final: 0.8556 (m110) REVERT: IA 82 LYS cc_start: 0.9379 (mmtt) cc_final: 0.8912 (mmtm) REVERT: IB 45 LYS cc_start: 0.8575 (tttt) cc_final: 0.8235 (mtmm) REVERT: IB 49 ASN cc_start: 0.8500 (m-40) cc_final: 0.8135 (m-40) REVERT: IB 50 LEU cc_start: 0.9368 (mt) cc_final: 0.9135 (mt) REVERT: IB 93 MET cc_start: 0.8872 (mmm) cc_final: 0.8518 (mmm) REVERT: IB 115 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7596 (mm-30) REVERT: IB 165 ARG cc_start: 0.8297 (mtt-85) cc_final: 0.7901 (mtt-85) REVERT: IC 81 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7451 (p0) REVERT: IC 181 ARG cc_start: 0.8649 (mtt180) cc_final: 0.8381 (mtt-85) REVERT: ID 45 LYS cc_start: 0.8884 (mttt) cc_final: 0.8527 (mttm) REVERT: ID 54 LEU cc_start: 0.9280 (mt) cc_final: 0.8113 (mt) REVERT: ID 67 THR cc_start: 0.8813 (p) cc_final: 0.8571 (p) REVERT: ID 69 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8362 (pm20) REVERT: ID 135 PHE cc_start: 0.7794 (t80) cc_final: 0.7370 (t80) REVERT: ID 145 GLU cc_start: 0.8502 (mm-30) cc_final: 0.8097 (pt0) REVERT: ID 186 ASP cc_start: 0.8777 (m-30) cc_final: 0.8451 (m-30) REVERT: IE 35 HIS cc_start: 0.7041 (OUTLIER) cc_final: 0.6488 (p-80) REVERT: IE 95 ASN cc_start: 0.7889 (m-40) cc_final: 0.7663 (m110) REVERT: IE 135 PHE cc_start: 0.8259 (t80) cc_final: 0.8023 (t80) REVERT: IE 186 ASP cc_start: 0.7671 (m-30) cc_final: 0.7115 (m-30) REVERT: IF 63 ILE cc_start: 0.9180 (mt) cc_final: 0.8961 (tp) REVERT: IF 68 LEU cc_start: 0.8467 (mp) cc_final: 0.8146 (tp) REVERT: IF 70 GLN cc_start: 0.9021 (mt0) cc_final: 0.8782 (mt0) REVERT: IF 171 GLU cc_start: 0.8175 (mp0) cc_final: 0.7544 (mp0) REVERT: IF 193 VAL cc_start: 0.9140 (t) cc_final: 0.8861 (t) REVERT: IG 70 GLN cc_start: 0.8558 (pt0) cc_final: 0.8170 (pt0) REVERT: IG 160 ASP cc_start: 0.8643 (m-30) cc_final: 0.8409 (m-30) REVERT: IG 169 SER cc_start: 0.9122 (p) cc_final: 0.8697 (t) REVERT: IH 42 GLU cc_start: 0.7614 (tp30) cc_final: 0.7179 (tp30) REVERT: IH 184 ASP cc_start: 0.7938 (m-30) cc_final: 0.7626 (m-30) REVERT: II 59 THR cc_start: 0.9260 (m) cc_final: 0.9037 (p) REVERT: II 66 ASP cc_start: 0.7943 (m-30) cc_final: 0.7430 (m-30) REVERT: II 67 THR cc_start: 0.8937 (p) cc_final: 0.8477 (p) REVERT: JA 62 VAL cc_start: 0.9023 (t) cc_final: 0.8793 (m) REVERT: JA 63 ILE cc_start: 0.9265 (mt) cc_final: 0.8853 (tt) REVERT: JA 82 LYS cc_start: 0.9353 (mmtt) cc_final: 0.8976 (mmtm) REVERT: JA 128 PHE cc_start: 0.8694 (m-80) cc_final: 0.8448 (m-10) REVERT: JA 137 HIS cc_start: 0.8379 (p-80) cc_final: 0.8111 (p90) REVERT: JA 196 ARG cc_start: 0.5428 (ptt180) cc_final: 0.4973 (tpt-90) REVERT: JB 45 LYS cc_start: 0.8903 (tttt) cc_final: 0.8452 (mtmm) REVERT: JB 92 GLU cc_start: 0.8697 (tt0) cc_final: 0.8361 (tt0) REVERT: JB 141 ASP cc_start: 0.7943 (m-30) cc_final: 0.7737 (m-30) REVERT: JB 149 ASP cc_start: 0.8776 (t0) cc_final: 0.8516 (t0) REVERT: JB 171 GLU cc_start: 0.8078 (mp0) cc_final: 0.7773 (mp0) REVERT: JC 45 LYS cc_start: 0.8632 (mmtm) cc_final: 0.8359 (mmtp) REVERT: JC 116 ILE cc_start: 0.8905 (mt) cc_final: 0.8587 (mp) REVERT: JC 149 ASP cc_start: 0.8396 (t0) cc_final: 0.8171 (t0) REVERT: JD 45 LYS cc_start: 0.8853 (mttt) cc_final: 0.8646 (mttm) REVERT: JD 79 HIS cc_start: 0.8249 (t70) cc_final: 0.7928 (t-90) REVERT: JD 93 MET cc_start: 0.9138 (mmm) cc_final: 0.8627 (mmm) REVERT: JD 145 GLU cc_start: 0.8540 (mm-30) cc_final: 0.8338 (pt0) REVERT: JD 149 ASP cc_start: 0.8097 (t0) cc_final: 0.7635 (t0) REVERT: JD 186 ASP cc_start: 0.8523 (m-30) cc_final: 0.8197 (m-30) REVERT: JE 44 SER cc_start: 0.9257 (m) cc_final: 0.9017 (p) REVERT: JE 70 GLN cc_start: 0.8477 (pt0) cc_final: 0.7646 (pt0) REVERT: JE 95 ASN cc_start: 0.7879 (m-40) cc_final: 0.7602 (m110) REVERT: JE 184 ASP cc_start: 0.8356 (m-30) cc_final: 0.7529 (m-30) REVERT: JF 63 ILE cc_start: 0.9324 (mt) cc_final: 0.9077 (tp) REVERT: JF 68 LEU cc_start: 0.8399 (mp) cc_final: 0.8098 (tt) REVERT: JF 79 HIS cc_start: 0.7545 (t-90) cc_final: 0.6965 (t70) REVERT: JF 136 ASN cc_start: 0.8235 (m-40) cc_final: 0.7667 (m110) REVERT: JF 141 ASP cc_start: 0.8163 (m-30) cc_final: 0.7799 (m-30) REVERT: JG 38 TYR cc_start: 0.8527 (m-80) cc_final: 0.7832 (m-10) REVERT: JG 66 ASP cc_start: 0.8645 (OUTLIER) cc_final: 0.8287 (m-30) REVERT: JG 82 LYS cc_start: 0.9224 (mmtp) cc_final: 0.8924 (mmmm) REVERT: JG 141 ASP cc_start: 0.7780 (p0) cc_final: 0.7132 (p0) REVERT: JG 145 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7677 (mt-10) REVERT: JH 37 ASP cc_start: 0.7988 (OUTLIER) cc_final: 0.7717 (m-30) REVERT: JH 66 ASP cc_start: 0.8100 (OUTLIER) cc_final: 0.7730 (m-30) REVERT: JH 73 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7976 (mt-10) REVERT: JJ 67 THR cc_start: 0.7958 (p) cc_final: 0.7750 (p) REVERT: JJ 186 ASP cc_start: 0.7822 (m-30) cc_final: 0.6586 (m-30) REVERT: KA 66 ASP cc_start: 0.7645 (m-30) cc_final: 0.7349 (m-30) REVERT: KA 82 LYS cc_start: 0.9205 (mmtt) cc_final: 0.8716 (mmtm) REVERT: KB 49 ASN cc_start: 0.8383 (m-40) cc_final: 0.8126 (m-40) REVERT: KB 53 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7470 (mt-10) REVERT: KB 115 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7523 (mm-30) REVERT: KB 127 ARG cc_start: 0.7556 (mtm180) cc_final: 0.7101 (mtt90) REVERT: KC 82 LYS cc_start: 0.9094 (mmtp) cc_final: 0.8867 (tppt) REVERT: KC 116 ILE cc_start: 0.9090 (mt) cc_final: 0.8839 (mp) REVERT: KC 165 ARG cc_start: 0.8780 (mmm-85) cc_final: 0.8557 (mmm-85) REVERT: KD 45 LYS cc_start: 0.9087 (mttt) cc_final: 0.8837 (mttm) REVERT: KD 54 LEU cc_start: 0.9038 (mt) cc_final: 0.8767 (mt) REVERT: KD 135 PHE cc_start: 0.7741 (t80) cc_final: 0.7186 (t80) REVERT: KD 145 GLU cc_start: 0.8416 (mm-30) cc_final: 0.7993 (pt0) REVERT: KD 186 ASP cc_start: 0.8647 (m-30) cc_final: 0.8443 (m-30) REVERT: KD 191 ILE cc_start: 0.9474 (mt) cc_final: 0.9269 (mm) REVERT: KE 35 HIS cc_start: 0.7548 (OUTLIER) cc_final: 0.6861 (p-80) REVERT: KE 41 SER cc_start: 0.8544 (m) cc_final: 0.8155 (p) REVERT: KE 70 GLN cc_start: 0.8581 (pt0) cc_final: 0.6735 (pt0) REVERT: KE 135 PHE cc_start: 0.8343 (t80) cc_final: 0.7859 (t80) REVERT: KE 136 ASN cc_start: 0.8243 (m-40) cc_final: 0.7994 (m110) REVERT: KF 35 HIS cc_start: 0.6663 (OUTLIER) cc_final: 0.6057 (p-80) REVERT: KF 60 PHE cc_start: 0.8463 (t80) cc_final: 0.8124 (t80) REVERT: KF 63 ILE cc_start: 0.9133 (mt) cc_final: 0.8792 (tp) REVERT: KF 79 HIS cc_start: 0.7295 (t-90) cc_final: 0.6843 (t-170) REVERT: KF 92 GLU cc_start: 0.8503 (tt0) cc_final: 0.8258 (tt0) REVERT: KG 38 TYR cc_start: 0.8458 (m-80) cc_final: 0.7479 (m-10) REVERT: KG 141 ASP cc_start: 0.7897 (p0) cc_final: 0.7646 (p0) REVERT: KH 82 LYS cc_start: 0.8849 (tttt) cc_final: 0.8455 (tttm) REVERT: KH 149 ASP cc_start: 0.8434 (t0) cc_final: 0.8232 (t0) REVERT: KI 67 THR cc_start: 0.8307 (p) cc_final: 0.7521 (p) REVERT: KI 70 GLN cc_start: 0.8919 (pt0) cc_final: 0.8669 (pt0) REVERT: KI 82 LYS cc_start: 0.8913 (mmtp) cc_final: 0.8707 (mmtm) REVERT: KI 142 ARG cc_start: 0.8268 (tpp-160) cc_final: 0.8053 (mtp180) REVERT: LA 45 LYS cc_start: 0.9029 (mttt) cc_final: 0.8783 (mptt) REVERT: LA 66 ASP cc_start: 0.8069 (m-30) cc_final: 0.7813 (m-30) REVERT: LA 82 LYS cc_start: 0.9098 (mmtt) cc_final: 0.8753 (mmtm) REVERT: LA 137 HIS cc_start: 0.8201 (p-80) cc_final: 0.7611 (p90) REVERT: LA 196 ARG cc_start: 0.5083 (ptt180) cc_final: 0.4574 (tpt-90) REVERT: LB 45 LYS cc_start: 0.8441 (tttt) cc_final: 0.8178 (mtmm) REVERT: LB 49 ASN cc_start: 0.8159 (m-40) cc_final: 0.7683 (m-40) REVERT: LB 53 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7670 (mt-10) REVERT: LB 82 LYS cc_start: 0.8738 (mttt) cc_final: 0.8504 (mptt) REVERT: LB 165 ARG cc_start: 0.8344 (mtt-85) cc_final: 0.7660 (mtt-85) REVERT: LC 35 HIS cc_start: 0.7698 (m-70) cc_final: 0.7487 (m90) REVERT: LC 42 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7973 (mm-30) REVERT: LC 45 LYS cc_start: 0.8650 (mmtm) cc_final: 0.8323 (mmtt) REVERT: LC 81 ASN cc_start: 0.7968 (OUTLIER) cc_final: 0.7579 (p0) REVERT: LC 82 LYS cc_start: 0.9053 (mmtp) cc_final: 0.8751 (mmtp) REVERT: LC 160 ASP cc_start: 0.8098 (m-30) cc_final: 0.7817 (m-30) REVERT: LC 185 ILE cc_start: 0.9488 (mt) cc_final: 0.9229 (mm) REVERT: LD 45 LYS cc_start: 0.9048 (mttt) cc_final: 0.8698 (mttp) REVERT: LD 85 GLU cc_start: 0.7587 (mp0) cc_final: 0.7213 (mp0) REVERT: LD 122 THR cc_start: 0.8730 (p) cc_final: 0.8492 (t) REVERT: LD 186 ASP cc_start: 0.8343 (m-30) cc_final: 0.8071 (m-30) REVERT: LE 35 HIS cc_start: 0.7313 (OUTLIER) cc_final: 0.6936 (p-80) REVERT: LE 41 SER cc_start: 0.8553 (m) cc_final: 0.7976 (p) REVERT: LE 70 GLN cc_start: 0.8755 (pt0) cc_final: 0.7131 (pt0) REVERT: LE 135 PHE cc_start: 0.8440 (t80) cc_final: 0.8178 (t80) REVERT: LF 68 LEU cc_start: 0.8561 (mp) cc_final: 0.8353 (tt) REVERT: LF 70 GLN cc_start: 0.9007 (mt0) cc_final: 0.8748 (mt0) REVERT: LF 77 THR cc_start: 0.6926 (m) cc_final: 0.6616 (m) REVERT: LF 93 MET cc_start: 0.9326 (mmm) cc_final: 0.9125 (mmm) REVERT: LG 38 TYR cc_start: 0.8201 (m-80) cc_final: 0.7708 (m-10) REVERT: LG 44 SER cc_start: 0.9009 (m) cc_final: 0.8766 (p) REVERT: LG 45 LYS cc_start: 0.8972 (mttt) cc_final: 0.8757 (mtpp) REVERT: LG 68 LEU cc_start: 0.9153 (tp) cc_final: 0.8859 (tp) REVERT: LI 82 LYS cc_start: 0.8991 (mmtp) cc_final: 0.8774 (mptt) REVERT: LJ 36 PHE cc_start: 0.7558 (t80) cc_final: 0.6934 (t80) REVERT: LJ 42 GLU cc_start: 0.8939 (tp30) cc_final: 0.8734 (mm-30) REVERT: LJ 67 THR cc_start: 0.7665 (p) cc_final: 0.7457 (p) REVERT: LJ 93 MET cc_start: 0.8836 (mmm) cc_final: 0.8600 (tpp) REVERT: LJ 135 PHE cc_start: 0.7800 (t80) cc_final: 0.7489 (t80) outliers start: 480 outliers final: 88 residues processed: 5609 average time/residue: 1.3262 time to fit residues: 12383.9636 Evaluate side-chains 3147 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 3035 time to evaluate : 11.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 81 ASN Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 66 ASP Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 66 ASP Chi-restraints excluded: chain BH residue 66 ASP Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain CB residue 81 ASN Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 66 ASP Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 66 ASP Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 69 GLU Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 66 ASP Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 66 ASP Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain FB residue 81 ASN Chi-restraints excluded: chain FC residue 81 ASN Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 66 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 66 ASP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain GB residue 81 ASN Chi-restraints excluded: chain GC residue 81 ASN Chi-restraints excluded: chain GC residue 179 LEU Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 66 ASP Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IC residue 81 ASN Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain ID residue 69 GLU Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 66 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 69 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JG residue 66 ASP Chi-restraints excluded: chain JH residue 37 ASP Chi-restraints excluded: chain JH residue 66 ASP Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KB residue 81 ASN Chi-restraints excluded: chain KC residue 124 GLU Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 66 ASP Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 66 ASP Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain LB residue 81 ASN Chi-restraints excluded: chain LC residue 42 GLU Chi-restraints excluded: chain LC residue 81 ASN Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LJ residue 66 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 10.0000 chunk 1364 optimal weight: 9.9990 chunk 757 optimal weight: 8.9990 chunk 466 optimal weight: 5.9990 chunk 920 optimal weight: 0.9990 chunk 728 optimal weight: 9.9990 chunk 1410 optimal weight: 10.0000 chunk 545 optimal weight: 3.9990 chunk 857 optimal weight: 5.9990 chunk 1050 optimal weight: 20.0000 chunk 1634 optimal weight: 8.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 35 HIS AA 70 GLN AB 137 HIS AD 70 GLN AE 79 HIS AI 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 70 GLN AJ 79 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BD 70 GLN BE 70 GLN BG 70 GLN BG 79 HIS BI 137 HIS BI 154 HIS BJ 70 GLN BJ 79 HIS ** CB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CC 35 HIS CC 70 GLN CD 70 GLN ** CG 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CI 137 HIS CJ 79 HIS DC 35 HIS DC 70 GLN DD 70 GLN DE 95 ASN DF 79 HIS DG 70 GLN DH 70 GLN DI 154 HIS DJ 79 HIS EB 70 GLN EC 35 HIS ED 70 GLN EH 70 GLN EI 49 ASN EI 70 GLN EI 137 HIS EJ 70 GLN EJ 79 HIS FB 70 GLN FB 137 HIS ** FC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FD 70 GLN FF 79 HIS FG 70 GLN FJ 70 GLN FJ 79 HIS GA 70 GLN GB 70 GLN GC 35 HIS ** GC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 136 ASN GD 70 GLN GH 49 ASN GH 70 GLN GI 154 HIS GJ 70 GLN GJ 79 HIS HC 70 GLN HD 49 ASN HD 70 GLN HH 70 GLN HI 70 GLN HI 137 HIS HI 154 HIS HJ 79 HIS IA 70 GLN IB 70 GLN IC 70 GLN ** IC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ID 70 GLN ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 79 HIS IH 70 GLN IJ 79 HIS JA 35 HIS JB 137 HIS JD 70 GLN JE 79 HIS JH 49 ASN JH 70 GLN JI 137 HIS JJ 70 GLN JJ 79 HIS KA 35 HIS KC 49 ASN KD 70 GLN KE 79 HIS KH 70 GLN KI 154 HIS KJ 70 GLN KJ 79 HIS ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 70 GLN ** LC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 70 GLN LE 79 HIS LF 79 HIS LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 95 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.3156 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.088 143472 Z= 0.474 Angle : 0.662 10.265 193512 Z= 0.347 Chirality : 0.048 0.224 22428 Planarity : 0.005 0.079 24852 Dihedral : 5.083 89.710 20092 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 11.94 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.74 % Favored : 97.24 % Rotamer: Outliers : 4.33 % Allowed : 12.99 % Favored : 82.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.62 (0.07), residues: 18060 helix: 2.15 (0.05), residues: 9504 sheet: -0.24 (0.08), residues: 4344 loop : 0.21 (0.11), residues: 4212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRPGJ 84 HIS 0.013 0.002 HISDB 79 PHE 0.030 0.002 PHEGI 60 TYR 0.017 0.002 TYRBH 38 ARG 0.017 0.001 ARGIJ 74 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3701 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 627 poor density : 3074 time to evaluate : 11.943 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 82 LYS cc_start: 0.9375 (mmtt) cc_final: 0.8806 (mmtm) REVERT: AB 122 THR cc_start: 0.9089 (p) cc_final: 0.8830 (p) REVERT: AB 149 ASP cc_start: 0.8744 (t0) cc_final: 0.8321 (t0) REVERT: AB 171 GLU cc_start: 0.8149 (mp0) cc_final: 0.7836 (mp0) REVERT: AC 118 GLU cc_start: 0.7150 (pm20) cc_final: 0.6884 (pm20) REVERT: AC 149 ASP cc_start: 0.8685 (t0) cc_final: 0.8337 (t0) REVERT: AD 145 GLU cc_start: 0.8659 (mm-30) cc_final: 0.8378 (pt0) REVERT: AE 42 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8220 (tp30) REVERT: AE 149 ASP cc_start: 0.8652 (m-30) cc_final: 0.8450 (m-30) REVERT: AE 186 ASP cc_start: 0.7667 (m-30) cc_final: 0.7371 (m-30) REVERT: AF 49 ASN cc_start: 0.8413 (t0) cc_final: 0.8155 (t0) REVERT: AF 98 LYS cc_start: 0.9431 (ttmm) cc_final: 0.9222 (mtpp) REVERT: AF 100 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.9023 (mp) REVERT: AH 84 TRP cc_start: 0.9234 (OUTLIER) cc_final: 0.7876 (t60) REVERT: AH 149 ASP cc_start: 0.8742 (t0) cc_final: 0.8283 (t0) REVERT: AI 49 ASN cc_start: 0.8841 (t0) cc_final: 0.8626 (t0) REVERT: AI 81 ASN cc_start: 0.8312 (OUTLIER) cc_final: 0.7607 (p0) REVERT: AI 82 LYS cc_start: 0.9001 (mmmm) cc_final: 0.8779 (mmtm) REVERT: AI 114 MET cc_start: 0.8864 (ptp) cc_final: 0.8617 (ptm) REVERT: AI 184 ASP cc_start: 0.8423 (t0) cc_final: 0.8188 (t0) REVERT: AJ 53 GLU cc_start: 0.7708 (tp30) cc_final: 0.7465 (tm-30) REVERT: AJ 82 LYS cc_start: 0.9059 (mmtt) cc_final: 0.8815 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8311 (m-30) cc_final: 0.7977 (t0) REVERT: AJ 184 ASP cc_start: 0.7809 (t70) cc_final: 0.7576 (t0) REVERT: AJ 186 ASP cc_start: 0.8180 (m-30) cc_final: 0.7789 (m-30) REVERT: BA 63 ILE cc_start: 0.9355 (mt) cc_final: 0.8870 (tt) REVERT: BA 82 LYS cc_start: 0.9362 (mmtt) cc_final: 0.9004 (mmtm) REVERT: BB 141 ASP cc_start: 0.8124 (m-30) cc_final: 0.7914 (m-30) REVERT: BB 142 ARG cc_start: 0.8840 (ttp80) cc_final: 0.8590 (ttp80) REVERT: BC 45 LYS cc_start: 0.8526 (mmtm) cc_final: 0.7950 (mmtt) REVERT: BC 141 ASP cc_start: 0.8656 (OUTLIER) cc_final: 0.8389 (m-30) REVERT: BD 45 LYS cc_start: 0.8970 (mttt) cc_final: 0.8737 (mtpt) REVERT: BD 135 PHE cc_start: 0.7854 (t80) cc_final: 0.7292 (t80) REVERT: BD 145 GLU cc_start: 0.8674 (mm-30) cc_final: 0.8234 (pt0) REVERT: BE 44 SER cc_start: 0.9574 (m) cc_final: 0.9324 (p) REVERT: BE 82 LYS cc_start: 0.9313 (tptm) cc_final: 0.8669 (mmtt) REVERT: BG 36 PHE cc_start: 0.8686 (t80) cc_final: 0.8262 (t80) REVERT: BH 84 TRP cc_start: 0.9361 (OUTLIER) cc_final: 0.8612 (t60) REVERT: BI 45 LYS cc_start: 0.9019 (mttt) cc_final: 0.8717 (mtpp) REVERT: BI 142 ARG cc_start: 0.8450 (tpp-160) cc_final: 0.8050 (mtp85) REVERT: CA 45 LYS cc_start: 0.9048 (mttm) cc_final: 0.8789 (mmtp) REVERT: CA 82 LYS cc_start: 0.9508 (mmtt) cc_final: 0.8969 (mmtm) REVERT: CA 93 MET cc_start: 0.8723 (mmm) cc_final: 0.8375 (mmm) REVERT: CA 145 GLU cc_start: 0.8877 (mt-10) cc_final: 0.8601 (mt-10) REVERT: CB 45 LYS cc_start: 0.8785 (mttp) cc_final: 0.8248 (mmtm) REVERT: CC 35 HIS cc_start: 0.8128 (m90) cc_final: 0.7859 (m90) REVERT: CC 45 LYS cc_start: 0.8705 (mmtt) cc_final: 0.8495 (mmtt) REVERT: CE 41 SER cc_start: 0.9125 (m) cc_final: 0.8913 (p) REVERT: CE 141 ASP cc_start: 0.8186 (t0) cc_final: 0.7934 (t0) REVERT: CE 149 ASP cc_start: 0.8661 (m-30) cc_final: 0.8444 (m-30) REVERT: CF 68 LEU cc_start: 0.8591 (tt) cc_final: 0.8341 (tt) REVERT: CF 70 GLN cc_start: 0.8988 (mt0) cc_final: 0.8595 (mt0) REVERT: CF 72 ILE cc_start: 0.9097 (tp) cc_final: 0.8780 (pt) REVERT: CG 50 LEU cc_start: 0.9124 (mt) cc_final: 0.8876 (mt) REVERT: CG 66 ASP cc_start: 0.8658 (OUTLIER) cc_final: 0.8402 (m-30) REVERT: CG 77 THR cc_start: 0.8692 (m) cc_final: 0.8163 (p) REVERT: CG 93 MET cc_start: 0.9312 (mmm) cc_final: 0.9008 (mmm) REVERT: CG 142 ARG cc_start: 0.8700 (tpp80) cc_final: 0.8402 (tpp80) REVERT: CH 84 TRP cc_start: 0.9191 (OUTLIER) cc_final: 0.8138 (t60) REVERT: CH 93 MET cc_start: 0.8980 (mmm) cc_final: 0.8596 (mmm) REVERT: CH 186 ASP cc_start: 0.8633 (m-30) cc_final: 0.8389 (m-30) REVERT: CI 59 THR cc_start: 0.9543 (m) cc_final: 0.9288 (p) REVERT: CI 81 ASN cc_start: 0.8485 (OUTLIER) cc_final: 0.7832 (p0) REVERT: CI 93 MET cc_start: 0.8877 (mmm) cc_final: 0.8376 (mmm) REVERT: CJ 53 GLU cc_start: 0.7802 (tp30) cc_final: 0.7297 (tm-30) REVERT: CJ 82 LYS cc_start: 0.9309 (mmmt) cc_final: 0.8877 (mmtt) REVERT: CJ 135 PHE cc_start: 0.7839 (t80) cc_final: 0.7579 (t80) REVERT: DA 82 LYS cc_start: 0.9395 (mmtt) cc_final: 0.8993 (mmtm) REVERT: DB 55 ARG cc_start: 0.8407 (mtp180) cc_final: 0.8041 (mtp85) REVERT: DB 81 ASN cc_start: 0.6967 (OUTLIER) cc_final: 0.6548 (p0) REVERT: DB 93 MET cc_start: 0.8881 (mmm) cc_final: 0.8653 (mmm) REVERT: DB 134 ARG cc_start: 0.8356 (ttm170) cc_final: 0.7809 (ttm170) REVERT: DB 137 HIS cc_start: 0.4967 (OUTLIER) cc_final: 0.4704 (m-70) REVERT: DB 142 ARG cc_start: 0.8385 (ttp-170) cc_final: 0.7987 (ptm160) REVERT: DB 149 ASP cc_start: 0.8785 (t0) cc_final: 0.8540 (t0) REVERT: DC 41 SER cc_start: 0.8324 (p) cc_final: 0.7985 (p) REVERT: DC 45 LYS cc_start: 0.8638 (mmtm) cc_final: 0.7973 (mmtt) REVERT: DC 93 MET cc_start: 0.9155 (mmm) cc_final: 0.8771 (mmm) REVERT: DC 181 ARG cc_start: 0.8915 (mmt90) cc_final: 0.8469 (mmt90) REVERT: DD 45 LYS cc_start: 0.9066 (mttm) cc_final: 0.8753 (mttm) REVERT: DE 38 TYR cc_start: 0.5550 (m-80) cc_final: 0.5309 (m-80) REVERT: DE 182 LYS cc_start: 0.8936 (ttmm) cc_final: 0.8693 (ttmt) REVERT: DF 35 HIS cc_start: 0.7021 (OUTLIER) cc_final: 0.6256 (p-80) REVERT: DF 49 ASN cc_start: 0.8314 (t0) cc_final: 0.8097 (t0) REVERT: DG 42 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7594 (mm-30) REVERT: DG 93 MET cc_start: 0.9323 (mmm) cc_final: 0.9086 (mmm) REVERT: DG 141 ASP cc_start: 0.7631 (p0) cc_final: 0.6950 (p0) REVERT: DG 145 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7376 (mt-10) REVERT: DG 160 ASP cc_start: 0.8825 (m-30) cc_final: 0.8510 (m-30) REVERT: DH 84 TRP cc_start: 0.9341 (OUTLIER) cc_final: 0.8121 (t60) REVERT: DI 45 LYS cc_start: 0.8988 (mttt) cc_final: 0.8669 (mtpp) REVERT: DI 184 ASP cc_start: 0.8135 (t70) cc_final: 0.7845 (t0) REVERT: DJ 82 LYS cc_start: 0.9076 (mmmt) cc_final: 0.8765 (mmmt) REVERT: DJ 120 LYS cc_start: 0.7741 (mptt) cc_final: 0.7482 (mptt) REVERT: EA 63 ILE cc_start: 0.9374 (mt) cc_final: 0.8964 (tt) REVERT: EA 82 LYS cc_start: 0.9404 (mmtt) cc_final: 0.8985 (mmtm) REVERT: EA 114 MET cc_start: 0.8940 (ptm) cc_final: 0.8704 (ptp) REVERT: EA 128 PHE cc_start: 0.8867 (m-80) cc_final: 0.8645 (m-10) REVERT: EB 93 MET cc_start: 0.8817 (mmm) cc_final: 0.8397 (mmm) REVERT: EB 145 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7701 (mt-10) REVERT: EB 158 GLU cc_start: 0.8376 (mm-30) cc_final: 0.8152 (tp30) REVERT: EB 159 GLU cc_start: 0.7866 (tp30) cc_final: 0.7635 (tp30) REVERT: EC 45 LYS cc_start: 0.8400 (mmtm) cc_final: 0.7813 (mmtt) REVERT: ED 45 LYS cc_start: 0.8767 (mttt) cc_final: 0.8185 (mtmm) REVERT: ED 66 ASP cc_start: 0.6740 (OUTLIER) cc_final: 0.6391 (m-30) REVERT: ED 135 PHE cc_start: 0.7775 (t80) cc_final: 0.7270 (t80) REVERT: ED 145 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8402 (pt0) REVERT: EE 95 ASN cc_start: 0.8301 (m-40) cc_final: 0.7996 (m-40) REVERT: EE 120 LYS cc_start: 0.8569 (mmmt) cc_final: 0.8087 (mmtp) REVERT: EF 70 GLN cc_start: 0.8975 (mt0) cc_final: 0.8575 (mt0) REVERT: EG 84 TRP cc_start: 0.9164 (OUTLIER) cc_final: 0.8964 (t60) REVERT: EH 37 ASP cc_start: 0.8548 (OUTLIER) cc_final: 0.8287 (m-30) REVERT: EH 49 ASN cc_start: 0.8913 (m-40) cc_final: 0.8498 (m-40) REVERT: EH 73 GLU cc_start: 0.8362 (mt-10) cc_final: 0.8117 (mt-10) REVERT: EH 84 TRP cc_start: 0.9386 (OUTLIER) cc_final: 0.7659 (t60) REVERT: EI 142 ARG cc_start: 0.8387 (tpp-160) cc_final: 0.8042 (mtp85) REVERT: EI 181 ARG cc_start: 0.8253 (mtt-85) cc_final: 0.7971 (mtm-85) REVERT: EI 184 ASP cc_start: 0.8196 (t0) cc_final: 0.7955 (t0) REVERT: EJ 82 LYS cc_start: 0.9084 (mmtt) cc_final: 0.8856 (mmtt) REVERT: FA 63 ILE cc_start: 0.9380 (mt) cc_final: 0.9084 (tt) REVERT: FA 70 GLN cc_start: 0.7773 (pt0) cc_final: 0.7561 (pt0) REVERT: FA 82 LYS cc_start: 0.9322 (mmtt) cc_final: 0.8846 (mmtm) REVERT: FA 141 ASP cc_start: 0.8379 (p0) cc_final: 0.8148 (p0) REVERT: FB 42 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7273 (mm-30) REVERT: FB 114 MET cc_start: 0.8557 (ptt) cc_final: 0.8339 (ptm) REVERT: FB 145 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8763 (tp30) REVERT: FC 118 GLU cc_start: 0.7269 (pm20) cc_final: 0.7066 (pm20) REVERT: FD 63 ILE cc_start: 0.9245 (mt) cc_final: 0.8895 (tt) REVERT: FD 145 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8383 (pt0) REVERT: FE 42 GLU cc_start: 0.8374 (mm-30) cc_final: 0.7986 (tp30) REVERT: FE 95 ASN cc_start: 0.8179 (m-40) cc_final: 0.7864 (m110) REVERT: FF 82 LYS cc_start: 0.8918 (mmtp) cc_final: 0.8687 (mmtt) REVERT: FF 141 ASP cc_start: 0.8085 (m-30) cc_final: 0.7732 (m-30) REVERT: FG 38 TYR cc_start: 0.8452 (m-80) cc_final: 0.8004 (m-10) REVERT: FG 84 TRP cc_start: 0.9256 (OUTLIER) cc_final: 0.7400 (t60) REVERT: FG 141 ASP cc_start: 0.7581 (p0) cc_final: 0.7323 (p0) REVERT: FG 142 ARG cc_start: 0.8567 (tpp80) cc_final: 0.8267 (tpp80) REVERT: FH 45 LYS cc_start: 0.8639 (tttm) cc_final: 0.8434 (mtpp) REVERT: FH 84 TRP cc_start: 0.9360 (OUTLIER) cc_final: 0.7910 (t60) REVERT: FH 93 MET cc_start: 0.8838 (mmm) cc_final: 0.8440 (mmp) REVERT: FI 59 THR cc_start: 0.9554 (m) cc_final: 0.9290 (p) REVERT: FI 82 LYS cc_start: 0.9082 (mmtm) cc_final: 0.8801 (mptt) REVERT: FI 93 MET cc_start: 0.8862 (mmm) cc_final: 0.8634 (mmm) REVERT: FI 98 LYS cc_start: 0.8847 (ttmt) cc_final: 0.8642 (mtmt) REVERT: FJ 101 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7690 (mmt-90) REVERT: FJ 135 PHE cc_start: 0.7754 (t80) cc_final: 0.7384 (t80) REVERT: FJ 141 ASP cc_start: 0.8181 (m-30) cc_final: 0.7918 (t0) REVERT: FJ 160 ASP cc_start: 0.8233 (m-30) cc_final: 0.7832 (p0) REVERT: GA 82 LYS cc_start: 0.9360 (mmtt) cc_final: 0.8912 (mmtm) REVERT: GB 42 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7320 (mm-30) REVERT: GB 45 LYS cc_start: 0.9009 (mttm) cc_final: 0.8726 (mmtm) REVERT: GB 93 MET cc_start: 0.8934 (mmm) cc_final: 0.8531 (mmm) REVERT: GC 81 ASN cc_start: 0.8174 (OUTLIER) cc_final: 0.7864 (p0) REVERT: GC 93 MET cc_start: 0.9111 (mmm) cc_final: 0.8821 (mmt) REVERT: GC 149 ASP cc_start: 0.8460 (t0) cc_final: 0.8227 (t0) REVERT: GD 45 LYS cc_start: 0.9044 (mttm) cc_final: 0.8516 (mttp) REVERT: GD 63 ILE cc_start: 0.9241 (mt) cc_final: 0.8964 (tp) REVERT: GD 145 GLU cc_start: 0.8448 (mm-30) cc_final: 0.8142 (pt0) REVERT: GE 35 HIS cc_start: 0.7161 (OUTLIER) cc_final: 0.6690 (p-80) REVERT: GE 93 MET cc_start: 0.8967 (mmm) cc_final: 0.8590 (mmm) REVERT: GF 35 HIS cc_start: 0.6925 (OUTLIER) cc_final: 0.6375 (p-80) REVERT: GF 141 ASP cc_start: 0.8345 (m-30) cc_final: 0.8017 (m-30) REVERT: GG 42 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7666 (mm-30) REVERT: GH 42 GLU cc_start: 0.7693 (tp30) cc_final: 0.7208 (mm-30) REVERT: GH 84 TRP cc_start: 0.9404 (OUTLIER) cc_final: 0.8294 (t60) REVERT: GI 70 GLN cc_start: 0.8917 (pt0) cc_final: 0.8711 (pt0) REVERT: GI 93 MET cc_start: 0.8982 (mmm) cc_final: 0.8739 (mmm) REVERT: GJ 36 PHE cc_start: 0.7594 (t80) cc_final: 0.7307 (t80) REVERT: GJ 82 LYS cc_start: 0.9037 (mmtt) cc_final: 0.8770 (mmmm) REVERT: GJ 120 LYS cc_start: 0.7639 (mttt) cc_final: 0.7207 (mmtt) REVERT: HA 45 LYS cc_start: 0.8777 (mttm) cc_final: 0.8486 (mmtp) REVERT: HA 63 ILE cc_start: 0.9306 (mt) cc_final: 0.8847 (tt) REVERT: HA 66 ASP cc_start: 0.7745 (m-30) cc_final: 0.7315 (m-30) REVERT: HA 82 LYS cc_start: 0.9439 (mmtt) cc_final: 0.9005 (mmtm) REVERT: HA 137 HIS cc_start: 0.8326 (p-80) cc_final: 0.7926 (p90) REVERT: HA 145 GLU cc_start: 0.8819 (mt-10) cc_final: 0.8504 (mt-10) REVERT: HB 45 LYS cc_start: 0.8980 (mtmm) cc_final: 0.8396 (mttp) REVERT: HB 53 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7407 (mt-10) REVERT: HB 78 LYS cc_start: 0.7979 (ptmm) cc_final: 0.7652 (tmmt) REVERT: HB 142 ARG cc_start: 0.8605 (ttp80) cc_final: 0.8264 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8669 (mmtm) cc_final: 0.8392 (mmtt) REVERT: HC 93 MET cc_start: 0.9079 (mmm) cc_final: 0.8712 (mmp) REVERT: HD 45 LYS cc_start: 0.9073 (mtpt) cc_final: 0.8813 (mtmm) REVERT: HD 73 GLU cc_start: 0.9107 (tt0) cc_final: 0.8773 (tm-30) REVERT: HD 122 THR cc_start: 0.8825 (p) cc_final: 0.8615 (t) REVERT: HD 135 PHE cc_start: 0.7825 (t80) cc_final: 0.7344 (t80) REVERT: HE 44 SER cc_start: 0.9514 (m) cc_final: 0.9262 (p) REVERT: HE 45 LYS cc_start: 0.9349 (tttt) cc_final: 0.8789 (mtpp) REVERT: HE 82 LYS cc_start: 0.9394 (tptm) cc_final: 0.9165 (tptp) REVERT: HE 93 MET cc_start: 0.9031 (mmm) cc_final: 0.8664 (mmm) REVERT: HE 141 ASP cc_start: 0.8150 (t0) cc_final: 0.7938 (t0) REVERT: HE 149 ASP cc_start: 0.8683 (m-30) cc_final: 0.8474 (m-30) REVERT: HF 70 GLN cc_start: 0.8974 (mt0) cc_final: 0.8480 (mt0) REVERT: HF 141 ASP cc_start: 0.8162 (m-30) cc_final: 0.7767 (m-30) REVERT: HF 166 VAL cc_start: 0.9085 (t) cc_final: 0.8796 (m) REVERT: HG 179 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9247 (tt) REVERT: HH 84 TRP cc_start: 0.9336 (OUTLIER) cc_final: 0.8152 (t60) REVERT: HH 141 ASP cc_start: 0.8173 (m-30) cc_final: 0.7810 (m-30) REVERT: HI 78 LYS cc_start: 0.2380 (ptpp) cc_final: 0.2106 (ptpp) REVERT: HI 82 LYS cc_start: 0.8775 (mmtp) cc_final: 0.8422 (mmmm) REVERT: HI 186 ASP cc_start: 0.8085 (m-30) cc_final: 0.7783 (m-30) REVERT: HJ 36 PHE cc_start: 0.7223 (t80) cc_final: 0.6584 (t80) REVERT: HJ 82 LYS cc_start: 0.9220 (mmmt) cc_final: 0.8856 (mptt) REVERT: IA 70 GLN cc_start: 0.7713 (pt0) cc_final: 0.7204 (pt0) REVERT: IA 82 LYS cc_start: 0.9384 (mmtt) cc_final: 0.8980 (mmtm) REVERT: IB 142 ARG cc_start: 0.8503 (ttp-170) cc_final: 0.8211 (ttp-170) REVERT: IB 149 ASP cc_start: 0.8838 (t0) cc_final: 0.8499 (t0) REVERT: IB 171 GLU cc_start: 0.7897 (mp0) cc_final: 0.7547 (mp0) REVERT: IC 45 LYS cc_start: 0.8714 (mptt) cc_final: 0.8499 (mptt) REVERT: ID 45 LYS cc_start: 0.8931 (mttt) cc_final: 0.8644 (mttt) REVERT: ID 67 THR cc_start: 0.8856 (p) cc_final: 0.8513 (p) REVERT: ID 73 GLU cc_start: 0.8774 (OUTLIER) cc_final: 0.8455 (pp20) REVERT: ID 135 PHE cc_start: 0.7900 (t80) cc_final: 0.7469 (t80) REVERT: ID 145 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8152 (pt0) REVERT: ID 171 GLU cc_start: 0.8216 (mp0) cc_final: 0.8002 (mp0) REVERT: IE 35 HIS cc_start: 0.7167 (OUTLIER) cc_final: 0.6425 (p-80) REVERT: IE 42 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8162 (tp30) REVERT: IF 36 PHE cc_start: 0.8134 (t80) cc_final: 0.7757 (t80) REVERT: IF 70 GLN cc_start: 0.9183 (mt0) cc_final: 0.8687 (mt0) REVERT: IF 82 LYS cc_start: 0.8954 (mmtp) cc_final: 0.8748 (mmmt) REVERT: IF 114 MET cc_start: 0.8435 (ptp) cc_final: 0.8217 (ptt) REVERT: IG 66 ASP cc_start: 0.8898 (OUTLIER) cc_final: 0.8648 (m-30) REVERT: IG 68 LEU cc_start: 0.9397 (tp) cc_final: 0.9145 (tp) REVERT: IG 169 SER cc_start: 0.9131 (p) cc_final: 0.8907 (t) REVERT: IH 42 GLU cc_start: 0.7874 (tp30) cc_final: 0.7531 (tp30) REVERT: IH 84 TRP cc_start: 0.9302 (OUTLIER) cc_final: 0.8287 (t60) REVERT: IH 149 ASP cc_start: 0.8812 (t70) cc_final: 0.8239 (t0) REVERT: II 142 ARG cc_start: 0.8319 (tpp-160) cc_final: 0.8079 (ttm-80) REVERT: II 186 ASP cc_start: 0.8544 (m-30) cc_final: 0.8268 (m-30) REVERT: IJ 42 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.8741 (mm-30) REVERT: IJ 82 LYS cc_start: 0.9180 (mmmt) cc_final: 0.8792 (mmtt) REVERT: JA 82 LYS cc_start: 0.9390 (mmtt) cc_final: 0.8912 (mmtm) REVERT: JA 128 PHE cc_start: 0.8767 (m-80) cc_final: 0.8425 (m-10) REVERT: JA 135 PHE cc_start: 0.7899 (m-80) cc_final: 0.7682 (m-80) REVERT: JB 142 ARG cc_start: 0.8653 (ttp-170) cc_final: 0.8433 (ttp-170) REVERT: JB 171 GLU cc_start: 0.8179 (mp0) cc_final: 0.7735 (mp0) REVERT: JC 149 ASP cc_start: 0.8701 (t0) cc_final: 0.8386 (t0) REVERT: JD 114 MET cc_start: 0.8408 (ptp) cc_final: 0.7769 (ptp) REVERT: JD 145 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8352 (pt0) REVERT: JD 186 ASP cc_start: 0.8558 (m-30) cc_final: 0.8301 (m-30) REVERT: JE 42 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8403 (tp30) REVERT: JE 44 SER cc_start: 0.9419 (m) cc_final: 0.9165 (p) REVERT: JE 70 GLN cc_start: 0.7621 (pt0) cc_final: 0.7312 (pt0) REVERT: JE 95 ASN cc_start: 0.8094 (m-40) cc_final: 0.7786 (m110) REVERT: JE 141 ASP cc_start: 0.8242 (t0) cc_final: 0.7932 (t0) REVERT: JF 63 ILE cc_start: 0.9344 (mt) cc_final: 0.9032 (tp) REVERT: JF 141 ASP cc_start: 0.8173 (m-30) cc_final: 0.7789 (m-30) REVERT: JG 84 TRP cc_start: 0.9109 (OUTLIER) cc_final: 0.8890 (t60) REVERT: JG 141 ASP cc_start: 0.7823 (p0) cc_final: 0.7459 (p0) REVERT: JH 73 GLU cc_start: 0.8421 (mt-10) cc_final: 0.8214 (mt-10) REVERT: JH 84 TRP cc_start: 0.9305 (OUTLIER) cc_final: 0.8560 (t60) REVERT: JI 42 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7680 (tp30) REVERT: JI 66 ASP cc_start: 0.7686 (m-30) cc_final: 0.6961 (m-30) REVERT: JI 142 ARG cc_start: 0.8346 (tpp-160) cc_final: 0.8076 (ttm-80) REVERT: JI 184 ASP cc_start: 0.8165 (t70) cc_final: 0.7811 (t0) REVERT: JI 186 ASP cc_start: 0.7891 (m-30) cc_final: 0.7513 (m-30) REVERT: JJ 42 GLU cc_start: 0.9055 (OUTLIER) cc_final: 0.8853 (mm-30) REVERT: JJ 82 LYS cc_start: 0.9128 (mmtm) cc_final: 0.8585 (mptt) REVERT: JJ 186 ASP cc_start: 0.7905 (m-30) cc_final: 0.7640 (m-30) REVERT: KA 38 TYR cc_start: 0.7708 (m-80) cc_final: 0.7320 (m-80) REVERT: KA 82 LYS cc_start: 0.9339 (mmtt) cc_final: 0.8834 (mmtm) REVERT: KA 141 ASP cc_start: 0.8378 (p0) cc_final: 0.7950 (p0) REVERT: KA 170 TRP cc_start: 0.8434 (t-100) cc_final: 0.8225 (t-100) REVERT: KB 53 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7436 (mt-10) REVERT: KB 142 ARG cc_start: 0.8616 (ttp-170) cc_final: 0.8009 (ttt180) REVERT: KC 82 LYS cc_start: 0.9175 (mmtp) cc_final: 0.8967 (tppt) REVERT: KD 135 PHE cc_start: 0.7765 (t80) cc_final: 0.7247 (t80) REVERT: KD 142 ARG cc_start: 0.8678 (ttm110) cc_final: 0.8417 (ttm-80) REVERT: KD 145 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8238 (pt0) REVERT: KD 191 ILE cc_start: 0.9401 (mt) cc_final: 0.8978 (tt) REVERT: KE 35 HIS cc_start: 0.7670 (OUTLIER) cc_final: 0.6794 (p-80) REVERT: KE 120 LYS cc_start: 0.8440 (mmmt) cc_final: 0.8130 (mmtp) REVERT: KE 135 PHE cc_start: 0.8398 (t80) cc_final: 0.7785 (t80) REVERT: KE 136 ASN cc_start: 0.8478 (m-40) cc_final: 0.7787 (m110) REVERT: KE 141 ASP cc_start: 0.8120 (t0) cc_final: 0.7840 (t0) REVERT: KF 35 HIS cc_start: 0.7165 (OUTLIER) cc_final: 0.6593 (p-80) REVERT: KF 70 GLN cc_start: 0.8908 (mt0) cc_final: 0.8671 (mt0) REVERT: KF 135 PHE cc_start: 0.7666 (t80) cc_final: 0.7303 (t80) REVERT: KF 136 ASN cc_start: 0.8547 (m-40) cc_final: 0.8246 (m110) REVERT: KG 127 ARG cc_start: 0.7855 (OUTLIER) cc_final: 0.7533 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9312 (OUTLIER) cc_final: 0.8483 (t60) REVERT: KI 52 LEU cc_start: 0.9343 (OUTLIER) cc_final: 0.9078 (mm) REVERT: KI 67 THR cc_start: 0.8187 (p) cc_final: 0.7507 (p) REVERT: KI 70 GLN cc_start: 0.9041 (pt0) cc_final: 0.8786 (pt0) REVERT: KJ 36 PHE cc_start: 0.7460 (t80) cc_final: 0.7130 (t80) REVERT: KJ 98 LYS cc_start: 0.8853 (ptmt) cc_final: 0.8631 (pttt) REVERT: LA 38 TYR cc_start: 0.7437 (m-80) cc_final: 0.7042 (m-80) REVERT: LA 82 LYS cc_start: 0.9236 (mmtt) cc_final: 0.8793 (mmtm) REVERT: LA 114 MET cc_start: 0.8702 (ptp) cc_final: 0.8221 (ptm) REVERT: LA 137 HIS cc_start: 0.8505 (p-80) cc_final: 0.7984 (p90) REVERT: LB 53 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7663 (mt-10) REVERT: LB 82 LYS cc_start: 0.9016 (mttt) cc_final: 0.8709 (mptt) REVERT: LD 122 THR cc_start: 0.8820 (p) cc_final: 0.8612 (t) REVERT: LE 35 HIS cc_start: 0.7241 (OUTLIER) cc_final: 0.6622 (p-80) REVERT: LE 135 PHE cc_start: 0.8494 (t80) cc_final: 0.8001 (t80) REVERT: LE 141 ASP cc_start: 0.8169 (t0) cc_final: 0.7935 (t0) REVERT: LE 186 ASP cc_start: 0.7964 (m-30) cc_final: 0.7592 (m-30) REVERT: LF 77 THR cc_start: 0.6839 (m) cc_final: 0.6421 (m) REVERT: LF 93 MET cc_start: 0.9309 (mmm) cc_final: 0.9027 (mmm) REVERT: LG 38 TYR cc_start: 0.8403 (m-80) cc_final: 0.8144 (m-10) REVERT: LG 84 TRP cc_start: 0.9260 (OUTLIER) cc_final: 0.7926 (t60) REVERT: LH 84 TRP cc_start: 0.9264 (OUTLIER) cc_final: 0.8735 (t60) REVERT: LI 82 LYS cc_start: 0.8783 (mmtp) cc_final: 0.8577 (mptt) REVERT: LJ 36 PHE cc_start: 0.7596 (t80) cc_final: 0.7370 (t80) REVERT: LJ 42 GLU cc_start: 0.8943 (OUTLIER) cc_final: 0.8731 (mm-30) REVERT: LJ 53 GLU cc_start: 0.7669 (tp30) cc_final: 0.7321 (tm-30) REVERT: LJ 82 LYS cc_start: 0.9285 (mmmt) cc_final: 0.9073 (mmmm) outliers start: 627 outliers final: 431 residues processed: 3458 average time/residue: 1.2090 time to fit residues: 7166.1555 Evaluate side-chains 3161 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 2687 time to evaluate : 11.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 44 SER Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 81 ASN Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 122 THR Chi-restraints excluded: chain AC residue 195 ILE Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AD residue 195 ILE Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AE residue 179 LEU Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 133 SER Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 99 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AI residue 51 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AI residue 122 THR Chi-restraints excluded: chain AJ residue 41 SER Chi-restraints excluded: chain AJ residue 44 SER Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 122 THR Chi-restraints excluded: chain BA residue 44 SER Chi-restraints excluded: chain BA residue 59 THR Chi-restraints excluded: chain BA residue 68 LEU Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 41 SER Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BC residue 195 ILE Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 67 THR Chi-restraints excluded: chain BD residue 195 ILE Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 64 THR Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BF residue 88 LEU Chi-restraints excluded: chain BF residue 166 VAL Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 99 SER Chi-restraints excluded: chain BG residue 127 ARG Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BG residue 179 LEU Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 33 THR Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 51 SER Chi-restraints excluded: chain BI residue 112 SER Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 122 THR Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 81 ASN Chi-restraints excluded: chain CB residue 122 THR Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 122 THR Chi-restraints excluded: chain CC residue 137 HIS Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 101 ARG Chi-restraints excluded: chain CE residue 179 LEU Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 88 LEU Chi-restraints excluded: chain CF residue 100 LEU Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 66 ASP Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 179 LEU Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 118 GLU Chi-restraints excluded: chain CH residue 122 THR Chi-restraints excluded: chain CI residue 51 SER Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 122 THR Chi-restraints excluded: chain CJ residue 41 SER Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 63 ILE Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 122 THR Chi-restraints excluded: chain DA residue 44 SER Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DB residue 66 ASP Chi-restraints excluded: chain DB residue 67 THR Chi-restraints excluded: chain DB residue 81 ASN Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 60 PHE Chi-restraints excluded: chain DD residue 66 ASP Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 191 ILE Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 101 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 64 THR Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DG residue 127 ARG Chi-restraints excluded: chain DG residue 133 SER Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 44 SER Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DI residue 122 THR Chi-restraints excluded: chain DI residue 186 ASP Chi-restraints excluded: chain DI residue 191 ILE Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain DJ residue 122 THR Chi-restraints excluded: chain EA residue 120 LYS Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 114 MET Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 41 SER Chi-restraints excluded: chain EC residue 133 SER Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 66 ASP Chi-restraints excluded: chain ED residue 139 LEU Chi-restraints excluded: chain ED residue 158 GLU Chi-restraints excluded: chain ED residue 195 ILE Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 84 TRP Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EH residue 122 THR Chi-restraints excluded: chain EI residue 51 SER Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EJ residue 63 ILE Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 67 THR Chi-restraints excluded: chain EJ residue 122 THR Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 145 GLU Chi-restraints excluded: chain FC residue 42 GLU Chi-restraints excluded: chain FC residue 141 ASP Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 72 ILE Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 64 THR Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 70 GLN Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 122 THR Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 51 SER Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FI residue 51 SER Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FI residue 122 THR Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 67 THR Chi-restraints excluded: chain FJ residue 101 ARG Chi-restraints excluded: chain FJ residue 122 THR Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 81 ASN Chi-restraints excluded: chain GC residue 133 SER Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 58 ILE Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GE residue 67 THR Chi-restraints excluded: chain GE residue 101 ARG Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 100 LEU Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 41 SER Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 122 THR Chi-restraints excluded: chain GG residue 133 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GH residue 122 THR Chi-restraints excluded: chain GI residue 51 SER Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 59 THR Chi-restraints excluded: chain GI residue 114 MET Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GI residue 191 ILE Chi-restraints excluded: chain GJ residue 41 SER Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain GJ residue 122 THR Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 137 HIS Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 60 PHE Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 66 ASP Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 88 LEU Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 63 ILE Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 122 THR Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 44 SER Chi-restraints excluded: chain HH residue 50 LEU Chi-restraints excluded: chain HH residue 67 THR Chi-restraints excluded: chain HH residue 70 GLN Chi-restraints excluded: chain HH residue 78 LYS Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 67 THR Chi-restraints excluded: chain HJ residue 133 SER Chi-restraints excluded: chain IA residue 120 LYS Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 122 THR Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 67 THR Chi-restraints excluded: chain IC residue 122 THR Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain ID residue 73 GLU Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 67 THR Chi-restraints excluded: chain IE residue 72 ILE Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 64 THR Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 41 SER Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 66 ASP Chi-restraints excluded: chain IG residue 67 THR Chi-restraints excluded: chain IG residue 99 SER Chi-restraints excluded: chain IG residue 122 THR Chi-restraints excluded: chain IG residue 166 VAL Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 51 SER Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 122 THR Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 122 THR Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 69 GLU Chi-restraints excluded: chain IJ residue 137 HIS Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 51 SER Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 139 LEU Chi-restraints excluded: chain JD residue 195 ILE Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 66 ASP Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 66 ASP Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 84 TRP Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JG residue 133 SER Chi-restraints excluded: chain JH residue 39 ILE Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JI residue 51 SER Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JJ residue 42 GLU Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain JJ residue 122 THR Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KB residue 81 ASN Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 122 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KC residue 195 ILE Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 51 SER Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KD residue 182 LYS Chi-restraints excluded: chain KD residue 195 ILE Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 66 ASP Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 41 SER Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KG residue 41 SER Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 122 THR Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KG residue 169 SER Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 44 SER Chi-restraints excluded: chain KH residue 59 THR Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 52 LEU Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain KJ residue 184 ASP Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 81 ASN Chi-restraints excluded: chain LB residue 122 THR Chi-restraints excluded: chain LB residue 169 SER Chi-restraints excluded: chain LC residue 122 THR Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 133 SER Chi-restraints excluded: chain LC residue 141 ASP Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LD residue 184 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 66 ASP Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 41 SER Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 64 THR Chi-restraints excluded: chain LF residue 88 LEU Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 67 THR Chi-restraints excluded: chain LG residue 70 GLN Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 122 THR Chi-restraints excluded: chain LG residue 133 SER Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LI residue 63 ILE Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 42 GLU Chi-restraints excluded: chain LJ residue 44 SER Chi-restraints excluded: chain LJ residue 63 ILE Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 5.9990 chunk 507 optimal weight: 8.9990 chunk 1360 optimal weight: 2.9990 chunk 1113 optimal weight: 10.0000 chunk 450 optimal weight: 10.0000 chunk 1637 optimal weight: 5.9990 chunk 1769 optimal weight: 0.9980 chunk 1458 optimal weight: 2.9990 chunk 1623 optimal weight: 6.9990 chunk 558 optimal weight: 2.9990 chunk 1313 optimal weight: 0.9990 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 35 HIS AC 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BC 70 GLN BD 49 ASN BG 79 HIS BJ 79 HIS CB 70 GLN CH 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CI 137 HIS CJ 79 HIS DB 70 GLN DC 70 GLN DE 137 HIS DF 136 ASN DG 70 GLN DH 70 GLN DI 70 GLN DJ 79 HIS EC 35 HIS EF 136 ASN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FF 79 HIS FJ 70 GLN FJ 79 HIS GB 70 GLN GC 35 HIS ** GC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GJ 79 HIS HA 35 HIS HD 49 ASN HH 70 GLN HI 70 GLN HI 137 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** IF 136 ASN IG 70 GLN IH 70 GLN IH 136 ASN ** IJ 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IJ 79 HIS JA 35 HIS JC 35 HIS JF 79 HIS JH 49 ASN JJ 79 HIS KA 49 ASN KC 70 GLN KH 70 GLN KJ 79 HIS LA 35 HIS ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 35 HIS LE 70 GLN LF 79 HIS LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8439 moved from start: 0.3388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 143472 Z= 0.234 Angle : 0.523 9.949 193512 Z= 0.277 Chirality : 0.044 0.200 22428 Planarity : 0.004 0.059 24852 Dihedral : 4.674 82.043 20040 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.12 % Favored : 97.88 % Rotamer: Outliers : 3.87 % Allowed : 14.49 % Favored : 81.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.94 (0.07), residues: 18060 helix: 2.41 (0.05), residues: 9540 sheet: -0.11 (0.08), residues: 4344 loop : 0.34 (0.11), residues: 4176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPEG 84 HIS 0.014 0.001 HISJF 79 PHE 0.020 0.002 PHEKG 36 TYR 0.018 0.001 TYREE 38 ARG 0.009 0.001 ARGGI 181 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3447 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 561 poor density : 2886 time to evaluate : 11.672 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.7194 (m-10) cc_final: 0.6658 (m-80) REVERT: AA 82 LYS cc_start: 0.9297 (mmtt) cc_final: 0.8675 (mmtm) REVERT: AA 149 ASP cc_start: 0.8334 (t0) cc_final: 0.7904 (t0) REVERT: AB 73 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8526 (pp20) REVERT: AB 149 ASP cc_start: 0.8690 (t0) cc_final: 0.8236 (t0) REVERT: AB 171 GLU cc_start: 0.8146 (mp0) cc_final: 0.7600 (mp0) REVERT: AC 149 ASP cc_start: 0.8537 (t0) cc_final: 0.8142 (t0) REVERT: AD 142 ARG cc_start: 0.8472 (ttm110) cc_final: 0.8247 (mtp85) REVERT: AD 145 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8406 (pt0) REVERT: AE 42 GLU cc_start: 0.8396 (mm-30) cc_final: 0.8074 (tp30) REVERT: AE 95 ASN cc_start: 0.7549 (m-40) cc_final: 0.7042 (m110) REVERT: AE 149 ASP cc_start: 0.8718 (m-30) cc_final: 0.8484 (m-30) REVERT: AE 186 ASP cc_start: 0.7917 (m-30) cc_final: 0.7683 (m-30) REVERT: AF 49 ASN cc_start: 0.8345 (t0) cc_final: 0.8114 (t0) REVERT: AF 135 PHE cc_start: 0.8352 (m-80) cc_final: 0.8024 (m-10) REVERT: AG 142 ARG cc_start: 0.8275 (tpp80) cc_final: 0.8035 (tpp80) REVERT: AH 78 LYS cc_start: 0.8264 (pttm) cc_final: 0.8064 (pttt) REVERT: AH 84 TRP cc_start: 0.9238 (OUTLIER) cc_final: 0.7940 (t60) REVERT: AH 149 ASP cc_start: 0.8695 (t0) cc_final: 0.8242 (t0) REVERT: AH 159 GLU cc_start: 0.8481 (mp0) cc_final: 0.8270 (mp0) REVERT: AI 81 ASN cc_start: 0.8493 (OUTLIER) cc_final: 0.7709 (p0) REVERT: AI 82 LYS cc_start: 0.8962 (mmmm) cc_final: 0.8733 (mmtm) REVERT: AJ 53 GLU cc_start: 0.7660 (tp30) cc_final: 0.7457 (tm-30) REVERT: AJ 82 LYS cc_start: 0.9054 (mmtt) cc_final: 0.8841 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8230 (m-30) cc_final: 0.7870 (t0) REVERT: BA 38 TYR cc_start: 0.7487 (m-80) cc_final: 0.7122 (m-80) REVERT: BA 63 ILE cc_start: 0.9374 (mt) cc_final: 0.8078 (tt) REVERT: BA 82 LYS cc_start: 0.9351 (mmtt) cc_final: 0.8983 (mmtm) REVERT: BA 137 HIS cc_start: 0.8247 (p90) cc_final: 0.7885 (p90) REVERT: BA 149 ASP cc_start: 0.8460 (t0) cc_final: 0.8114 (t0) REVERT: BC 141 ASP cc_start: 0.8586 (OUTLIER) cc_final: 0.8314 (m-30) REVERT: BD 45 LYS cc_start: 0.8855 (mttt) cc_final: 0.8510 (mtmm) REVERT: BD 145 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8157 (pt0) REVERT: BE 44 SER cc_start: 0.9538 (m) cc_final: 0.9281 (p) REVERT: BE 82 LYS cc_start: 0.9307 (tptm) cc_final: 0.8717 (mmtt) REVERT: BE 95 ASN cc_start: 0.7538 (m-40) cc_final: 0.7070 (m110) REVERT: BG 36 PHE cc_start: 0.8651 (t80) cc_final: 0.8085 (t80) REVERT: BH 84 TRP cc_start: 0.9336 (OUTLIER) cc_final: 0.8711 (t60) REVERT: BI 45 LYS cc_start: 0.8858 (mttt) cc_final: 0.8528 (mtpp) REVERT: BI 142 ARG cc_start: 0.8313 (tpp-160) cc_final: 0.7980 (mtp85) REVERT: BI 186 ASP cc_start: 0.8505 (m-30) cc_final: 0.8189 (m-30) REVERT: BJ 82 LYS cc_start: 0.9075 (mmtt) cc_final: 0.8798 (mmtt) REVERT: CA 82 LYS cc_start: 0.9313 (mmtt) cc_final: 0.8811 (mmtm) REVERT: CA 93 MET cc_start: 0.8717 (mmm) cc_final: 0.8328 (mmm) REVERT: CA 145 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8655 (mt-10) REVERT: CA 149 ASP cc_start: 0.8416 (t0) cc_final: 0.8206 (t0) REVERT: CB 45 LYS cc_start: 0.8795 (mttp) cc_final: 0.8233 (mmtm) REVERT: CC 35 HIS cc_start: 0.8060 (m90) cc_final: 0.7729 (m90) REVERT: CD 45 LYS cc_start: 0.8662 (mttm) cc_final: 0.8410 (mttm) REVERT: CD 184 ASP cc_start: 0.8401 (m-30) cc_final: 0.8077 (m-30) REVERT: CE 41 SER cc_start: 0.9024 (m) cc_final: 0.8738 (p) REVERT: CE 98 LYS cc_start: 0.8863 (pttp) cc_final: 0.8567 (ptmm) REVERT: CE 141 ASP cc_start: 0.8280 (t0) cc_final: 0.8039 (t0) REVERT: CF 70 GLN cc_start: 0.8958 (mt0) cc_final: 0.8558 (mt0) REVERT: CF 72 ILE cc_start: 0.9078 (tp) cc_final: 0.8761 (pt) REVERT: CG 142 ARG cc_start: 0.8601 (tpp80) cc_final: 0.8298 (tpp80) REVERT: CH 84 TRP cc_start: 0.9159 (OUTLIER) cc_final: 0.8065 (t60) REVERT: CH 186 ASP cc_start: 0.8614 (m-30) cc_final: 0.8371 (m-30) REVERT: CH 196 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7153 (mtt-85) REVERT: CI 59 THR cc_start: 0.9536 (m) cc_final: 0.9312 (p) REVERT: CI 81 ASN cc_start: 0.8243 (OUTLIER) cc_final: 0.7586 (p0) REVERT: CJ 53 GLU cc_start: 0.7816 (tp30) cc_final: 0.7320 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9081 (t80) cc_final: 0.8675 (t80) REVERT: CJ 82 LYS cc_start: 0.9309 (mmmt) cc_final: 0.8828 (mmtt) REVERT: DA 82 LYS cc_start: 0.9343 (mmtt) cc_final: 0.8996 (mmtm) REVERT: DA 135 PHE cc_start: 0.8095 (m-10) cc_final: 0.7771 (m-80) REVERT: DB 81 ASN cc_start: 0.7030 (OUTLIER) cc_final: 0.6616 (p0) REVERT: DB 93 MET cc_start: 0.8886 (mmm) cc_final: 0.8646 (mmm) REVERT: DB 134 ARG cc_start: 0.8228 (ttm170) cc_final: 0.7742 (ttm170) REVERT: DB 142 ARG cc_start: 0.8250 (ttp-170) cc_final: 0.7996 (ptm160) REVERT: DC 41 SER cc_start: 0.8114 (p) cc_final: 0.7640 (p) REVERT: DC 45 LYS cc_start: 0.8593 (mmtm) cc_final: 0.7931 (mmtt) REVERT: DC 93 MET cc_start: 0.9097 (mmm) cc_final: 0.8733 (mmm) REVERT: DD 45 LYS cc_start: 0.9120 (mttm) cc_final: 0.8902 (mttm) REVERT: DE 35 HIS cc_start: 0.7040 (OUTLIER) cc_final: 0.6374 (p-80) REVERT: DE 38 TYR cc_start: 0.5610 (m-80) cc_final: 0.5399 (m-80) REVERT: DF 35 HIS cc_start: 0.6613 (OUTLIER) cc_final: 0.5932 (p-80) REVERT: DG 36 PHE cc_start: 0.8651 (t80) cc_final: 0.8405 (t80) REVERT: DG 84 TRP cc_start: 0.9219 (OUTLIER) cc_final: 0.7183 (t60) REVERT: DG 93 MET cc_start: 0.9373 (mmm) cc_final: 0.9063 (mmm) REVERT: DG 141 ASP cc_start: 0.7529 (p0) cc_final: 0.6835 (p0) REVERT: DG 145 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7282 (mt-10) REVERT: DG 160 ASP cc_start: 0.8767 (m-30) cc_final: 0.8447 (m-30) REVERT: DH 84 TRP cc_start: 0.9304 (OUTLIER) cc_final: 0.8071 (t60) REVERT: DI 45 LYS cc_start: 0.8893 (mttt) cc_final: 0.8561 (mtpp) REVERT: DI 69 GLU cc_start: 0.8746 (mp0) cc_final: 0.8410 (mp0) REVERT: DJ 160 ASP cc_start: 0.8468 (m-30) cc_final: 0.8024 (p0) REVERT: EA 63 ILE cc_start: 0.9388 (mt) cc_final: 0.8966 (tt) REVERT: EA 82 LYS cc_start: 0.9373 (mmtt) cc_final: 0.8881 (mmtm) REVERT: EA 114 MET cc_start: 0.8995 (ptm) cc_final: 0.8675 (ptp) REVERT: EB 93 MET cc_start: 0.8860 (mmm) cc_final: 0.8412 (mmm) REVERT: EB 137 HIS cc_start: 0.4826 (OUTLIER) cc_final: 0.4232 (m-70) REVERT: EB 145 GLU cc_start: 0.7837 (mt-10) cc_final: 0.7614 (mt-10) REVERT: EB 158 GLU cc_start: 0.8307 (mm-30) cc_final: 0.8074 (tp30) REVERT: EC 42 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8185 (mm-30) REVERT: EC 45 LYS cc_start: 0.8404 (mmtm) cc_final: 0.7830 (mmtt) REVERT: ED 45 LYS cc_start: 0.8606 (mttt) cc_final: 0.8190 (mtmm) REVERT: ED 66 ASP cc_start: 0.6999 (OUTLIER) cc_final: 0.6645 (m-30) REVERT: ED 135 PHE cc_start: 0.7780 (t80) cc_final: 0.7252 (t80) REVERT: ED 145 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8449 (pt0) REVERT: EE 95 ASN cc_start: 0.8255 (m-40) cc_final: 0.7899 (m-40) REVERT: EE 120 LYS cc_start: 0.8510 (mmmt) cc_final: 0.8235 (mmmt) REVERT: EF 70 GLN cc_start: 0.8981 (mt0) cc_final: 0.8474 (mt0) REVERT: EH 37 ASP cc_start: 0.8316 (OUTLIER) cc_final: 0.8028 (m-30) REVERT: EH 49 ASN cc_start: 0.8873 (m-40) cc_final: 0.8421 (m-40) REVERT: EH 84 TRP cc_start: 0.9357 (OUTLIER) cc_final: 0.7643 (t60) REVERT: EH 93 MET cc_start: 0.9065 (mmp) cc_final: 0.8841 (mmm) REVERT: EH 117 TYR cc_start: 0.8737 (m-80) cc_final: 0.8421 (m-80) REVERT: EI 142 ARG cc_start: 0.8352 (tpp-160) cc_final: 0.7966 (mtp85) REVERT: EJ 59 THR cc_start: 0.9239 (m) cc_final: 0.8991 (t) REVERT: FA 53 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7454 (mt-10) REVERT: FA 63 ILE cc_start: 0.9418 (mt) cc_final: 0.9068 (tt) REVERT: FA 70 GLN cc_start: 0.7792 (pt0) cc_final: 0.7556 (pt0) REVERT: FA 82 LYS cc_start: 0.9266 (mmtt) cc_final: 0.8740 (mmtm) REVERT: FA 135 PHE cc_start: 0.8071 (m-80) cc_final: 0.7865 (m-80) REVERT: FB 45 LYS cc_start: 0.8657 (mttm) cc_final: 0.8154 (mttp) REVERT: FB 137 HIS cc_start: 0.4741 (OUTLIER) cc_final: 0.4132 (m-70) REVERT: FD 63 ILE cc_start: 0.9256 (mt) cc_final: 0.8952 (tt) REVERT: FD 93 MET cc_start: 0.9229 (mmm) cc_final: 0.8779 (mmm) REVERT: FD 145 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8356 (pt0) REVERT: FE 42 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7973 (tp30) REVERT: FE 70 GLN cc_start: 0.7842 (pt0) cc_final: 0.7618 (tm-30) REVERT: FE 120 LYS cc_start: 0.8399 (mmmt) cc_final: 0.8112 (mmtm) REVERT: FF 141 ASP cc_start: 0.8051 (m-30) cc_final: 0.7678 (m-30) REVERT: FG 38 TYR cc_start: 0.8332 (m-80) cc_final: 0.7914 (m-10) REVERT: FG 141 ASP cc_start: 0.7492 (p0) cc_final: 0.7190 (p0) REVERT: FG 142 ARG cc_start: 0.8474 (tpp80) cc_final: 0.8179 (tpp80) REVERT: FH 45 LYS cc_start: 0.8592 (tttm) cc_final: 0.8353 (mtpp) REVERT: FH 84 TRP cc_start: 0.9331 (OUTLIER) cc_final: 0.7865 (t60) REVERT: FH 93 MET cc_start: 0.8920 (mmm) cc_final: 0.8623 (mmp) REVERT: FH 183 GLU cc_start: 0.6960 (pm20) cc_final: 0.6750 (pm20) REVERT: FI 59 THR cc_start: 0.9552 (m) cc_final: 0.9321 (p) REVERT: FI 93 MET cc_start: 0.8827 (mmm) cc_final: 0.8610 (mmm) REVERT: FI 98 LYS cc_start: 0.8810 (ttmt) cc_final: 0.8588 (mtmt) REVERT: FJ 82 LYS cc_start: 0.9005 (mptt) cc_final: 0.8751 (mmmt) REVERT: FJ 93 MET cc_start: 0.8798 (mmm) cc_final: 0.8490 (mmm) REVERT: FJ 135 PHE cc_start: 0.7742 (t80) cc_final: 0.7366 (t80) REVERT: FJ 141 ASP cc_start: 0.8194 (m-30) cc_final: 0.7834 (t0) REVERT: GA 82 LYS cc_start: 0.9344 (mmtt) cc_final: 0.8800 (mmtm) REVERT: GA 135 PHE cc_start: 0.8095 (m-80) cc_final: 0.7893 (m-80) REVERT: GA 196 ARG cc_start: 0.4932 (ptt180) cc_final: 0.4642 (tpt-90) REVERT: GB 45 LYS cc_start: 0.8945 (mttm) cc_final: 0.8694 (mmtm) REVERT: GB 81 ASN cc_start: 0.5872 (OUTLIER) cc_final: 0.5420 (p0) REVERT: GB 93 MET cc_start: 0.8942 (mmm) cc_final: 0.8530 (mmm) REVERT: GB 137 HIS cc_start: 0.3305 (OUTLIER) cc_final: 0.2489 (m-70) REVERT: GC 81 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.7971 (p0) REVERT: GC 93 MET cc_start: 0.9141 (mmm) cc_final: 0.8905 (mmt) REVERT: GC 149 ASP cc_start: 0.8345 (t0) cc_final: 0.8044 (t0) REVERT: GD 63 ILE cc_start: 0.9246 (mt) cc_final: 0.8989 (tp) REVERT: GD 145 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8174 (pt0) REVERT: GE 35 HIS cc_start: 0.6854 (OUTLIER) cc_final: 0.6513 (p-80) REVERT: GE 93 MET cc_start: 0.9041 (mmm) cc_final: 0.8703 (mmm) REVERT: GE 95 ASN cc_start: 0.7935 (m-40) cc_final: 0.7687 (m-40) REVERT: GE 120 LYS cc_start: 0.8457 (mmmt) cc_final: 0.7949 (mmtp) REVERT: GF 35 HIS cc_start: 0.6936 (OUTLIER) cc_final: 0.6343 (p-80) REVERT: GF 98 LYS cc_start: 0.9385 (ttmm) cc_final: 0.9071 (mtpt) REVERT: GF 135 PHE cc_start: 0.8517 (m-80) cc_final: 0.8266 (m-80) REVERT: GF 141 ASP cc_start: 0.8292 (m-30) cc_final: 0.7938 (m-30) REVERT: GH 69 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7881 (mp0) REVERT: GH 84 TRP cc_start: 0.9366 (OUTLIER) cc_final: 0.8261 (t60) REVERT: GI 70 GLN cc_start: 0.8883 (pt0) cc_final: 0.8636 (pt0) REVERT: GI 93 MET cc_start: 0.8959 (mmm) cc_final: 0.8695 (mmm) REVERT: GI 142 ARG cc_start: 0.8420 (tpp-160) cc_final: 0.8202 (mmm160) REVERT: GJ 36 PHE cc_start: 0.7147 (t80) cc_final: 0.6804 (t80) REVERT: GJ 62 VAL cc_start: 0.8884 (t) cc_final: 0.8645 (t) REVERT: GJ 93 MET cc_start: 0.8857 (mmm) cc_final: 0.8507 (mmm) REVERT: GJ 120 LYS cc_start: 0.7532 (mttt) cc_final: 0.7079 (mmtt) REVERT: HA 45 LYS cc_start: 0.8790 (mttm) cc_final: 0.8535 (mmtm) REVERT: HA 82 LYS cc_start: 0.9402 (mmtt) cc_final: 0.8875 (mmtm) REVERT: HA 137 HIS cc_start: 0.8277 (p-80) cc_final: 0.7842 (p90) REVERT: HB 45 LYS cc_start: 0.8979 (mtmm) cc_final: 0.8690 (mtmm) REVERT: HB 53 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7395 (mt-10) REVERT: HB 142 ARG cc_start: 0.8553 (ttp80) cc_final: 0.8165 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8609 (mmtm) cc_final: 0.8353 (mmtt) REVERT: HC 93 MET cc_start: 0.9091 (mmm) cc_final: 0.8639 (tpp) REVERT: HD 45 LYS cc_start: 0.9214 (mppt) cc_final: 0.8919 (mtmm) REVERT: HE 44 SER cc_start: 0.9511 (m) cc_final: 0.9231 (p) REVERT: HE 45 LYS cc_start: 0.9333 (tttt) cc_final: 0.8841 (mtpp) REVERT: HE 82 LYS cc_start: 0.9335 (tptm) cc_final: 0.9104 (tptp) REVERT: HE 141 ASP cc_start: 0.8112 (t0) cc_final: 0.7825 (t0) REVERT: HE 149 ASP cc_start: 0.8735 (m-30) cc_final: 0.8515 (m-30) REVERT: HF 70 GLN cc_start: 0.8822 (mt0) cc_final: 0.8556 (mt0) REVERT: HF 135 PHE cc_start: 0.8400 (m-80) cc_final: 0.8021 (m-80) REVERT: HF 141 ASP cc_start: 0.8128 (m-30) cc_final: 0.7726 (m-30) REVERT: HF 166 VAL cc_start: 0.9093 (t) cc_final: 0.8807 (m) REVERT: HF 169 SER cc_start: 0.8955 (m) cc_final: 0.8559 (t) REVERT: HH 84 TRP cc_start: 0.9341 (OUTLIER) cc_final: 0.8126 (t60) REVERT: HH 93 MET cc_start: 0.8858 (mmm) cc_final: 0.8592 (mmm) REVERT: HH 141 ASP cc_start: 0.8103 (m-30) cc_final: 0.7739 (m-30) REVERT: HI 82 LYS cc_start: 0.8771 (mmtp) cc_final: 0.8393 (mmmm) REVERT: HI 186 ASP cc_start: 0.8134 (m-30) cc_final: 0.7858 (m-30) REVERT: HJ 36 PHE cc_start: 0.7241 (t80) cc_final: 0.6746 (t80) REVERT: HJ 82 LYS cc_start: 0.9170 (mmmt) cc_final: 0.8770 (mptt) REVERT: IA 82 LYS cc_start: 0.9366 (mmtt) cc_final: 0.8991 (mmtm) REVERT: IA 135 PHE cc_start: 0.7974 (m-80) cc_final: 0.7731 (m-80) REVERT: IB 149 ASP cc_start: 0.8815 (t0) cc_final: 0.8464 (t0) REVERT: IC 45 LYS cc_start: 0.8707 (mptt) cc_final: 0.8348 (mptt) REVERT: ID 45 LYS cc_start: 0.8906 (mttt) cc_final: 0.8649 (mttt) REVERT: ID 145 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8133 (pt0) REVERT: IE 35 HIS cc_start: 0.6997 (OUTLIER) cc_final: 0.6320 (p-80) REVERT: IE 42 GLU cc_start: 0.8573 (mm-30) cc_final: 0.8061 (tp30) REVERT: IE 120 LYS cc_start: 0.8446 (mmmt) cc_final: 0.8230 (mmtp) REVERT: IF 36 PHE cc_start: 0.8056 (t80) cc_final: 0.7591 (t80) REVERT: IF 68 LEU cc_start: 0.8612 (mp) cc_final: 0.8392 (tp) REVERT: IG 160 ASP cc_start: 0.8807 (m-30) cc_final: 0.8505 (m-30) REVERT: IG 169 SER cc_start: 0.9167 (p) cc_final: 0.8896 (t) REVERT: IH 84 TRP cc_start: 0.9310 (OUTLIER) cc_final: 0.8239 (t60) REVERT: IJ 42 GLU cc_start: 0.9037 (OUTLIER) cc_final: 0.8819 (mm-30) REVERT: IJ 82 LYS cc_start: 0.9133 (mmmt) cc_final: 0.8682 (mmtt) REVERT: JA 45 LYS cc_start: 0.9156 (mttp) cc_final: 0.8908 (mmtm) REVERT: JA 82 LYS cc_start: 0.9353 (mmtt) cc_final: 0.8800 (mmtm) REVERT: JA 128 PHE cc_start: 0.8729 (m-80) cc_final: 0.8399 (m-10) REVERT: JA 135 PHE cc_start: 0.8008 (m-80) cc_final: 0.7801 (m-80) REVERT: JC 45 LYS cc_start: 0.8858 (mptt) cc_final: 0.8628 (mmtp) REVERT: JC 149 ASP cc_start: 0.8627 (t0) cc_final: 0.8354 (t0) REVERT: JC 157 ARG cc_start: 0.7416 (OUTLIER) cc_final: 0.7117 (ptm160) REVERT: JD 93 MET cc_start: 0.9283 (tpp) cc_final: 0.9017 (mmt) REVERT: JD 186 ASP cc_start: 0.8639 (m-30) cc_final: 0.8391 (m-30) REVERT: JE 42 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8313 (mm-30) REVERT: JE 44 SER cc_start: 0.9369 (m) cc_final: 0.9127 (p) REVERT: JE 95 ASN cc_start: 0.8067 (m-40) cc_final: 0.7766 (m110) REVERT: JE 141 ASP cc_start: 0.8293 (t0) cc_final: 0.7892 (t0) REVERT: JF 49 ASN cc_start: 0.7865 (m110) cc_final: 0.7644 (m110) REVERT: JF 141 ASP cc_start: 0.8169 (m-30) cc_final: 0.7776 (m-30) REVERT: JG 82 LYS cc_start: 0.9324 (mmmt) cc_final: 0.9092 (mmmm) REVERT: JG 141 ASP cc_start: 0.7702 (p0) cc_final: 0.7206 (p0) REVERT: JG 145 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7549 (mt-10) REVERT: JH 67 THR cc_start: 0.9132 (p) cc_final: 0.8803 (t) REVERT: JH 84 TRP cc_start: 0.9316 (OUTLIER) cc_final: 0.8708 (t60) REVERT: JH 149 ASP cc_start: 0.8766 (t70) cc_final: 0.8461 (t0) REVERT: JI 42 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7544 (tp30) REVERT: JI 98 LYS cc_start: 0.8821 (ttmt) cc_final: 0.8600 (mttt) REVERT: JJ 49 ASN cc_start: 0.8845 (t0) cc_final: 0.8531 (t0) REVERT: JJ 82 LYS cc_start: 0.9088 (mmtm) cc_final: 0.8615 (mptt) REVERT: JJ 186 ASP cc_start: 0.7946 (m-30) cc_final: 0.7711 (m-30) REVERT: KA 38 TYR cc_start: 0.7478 (m-80) cc_final: 0.7074 (m-80) REVERT: KA 45 LYS cc_start: 0.9122 (mptt) cc_final: 0.8920 (mptt) REVERT: KA 82 LYS cc_start: 0.9303 (mmtt) cc_final: 0.8784 (mmtm) REVERT: KB 45 LYS cc_start: 0.8751 (mtpt) cc_final: 0.8341 (mtmm) REVERT: KB 53 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7442 (mt-10) REVERT: KB 142 ARG cc_start: 0.8472 (ttp-170) cc_final: 0.8054 (ttt180) REVERT: KB 160 ASP cc_start: 0.8564 (m-30) cc_final: 0.8346 (m-30) REVERT: KC 82 LYS cc_start: 0.9095 (mmtp) cc_final: 0.8876 (tppt) REVERT: KC 136 ASN cc_start: 0.8339 (m-40) cc_final: 0.7944 (m110) REVERT: KD 135 PHE cc_start: 0.7736 (t80) cc_final: 0.7203 (t80) REVERT: KD 191 ILE cc_start: 0.9356 (mt) cc_final: 0.9009 (tt) REVERT: KE 35 HIS cc_start: 0.7516 (OUTLIER) cc_final: 0.6828 (p-80) REVERT: KE 120 LYS cc_start: 0.8322 (mmmt) cc_final: 0.8065 (mmtp) REVERT: KE 135 PHE cc_start: 0.8318 (t80) cc_final: 0.7972 (t80) REVERT: KE 141 ASP cc_start: 0.8194 (t0) cc_final: 0.7901 (t0) REVERT: KF 35 HIS cc_start: 0.7049 (OUTLIER) cc_final: 0.6655 (p-80) REVERT: KF 63 ILE cc_start: 0.9385 (mm) cc_final: 0.9017 (tp) REVERT: KF 70 GLN cc_start: 0.8932 (mt0) cc_final: 0.8589 (mt0) REVERT: KF 78 LYS cc_start: 0.7835 (tttp) cc_final: 0.7605 (tmtt) REVERT: KG 127 ARG cc_start: 0.7576 (OUTLIER) cc_final: 0.7271 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9282 (OUTLIER) cc_final: 0.8521 (t60) REVERT: KI 67 THR cc_start: 0.8351 (p) cc_final: 0.7984 (p) REVERT: KI 70 GLN cc_start: 0.9009 (pt0) cc_final: 0.8738 (pt0) REVERT: KJ 93 MET cc_start: 0.8772 (mmm) cc_final: 0.8555 (mmm) REVERT: KJ 98 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8559 (pttt) REVERT: KJ 186 ASP cc_start: 0.8514 (m-30) cc_final: 0.8285 (m-30) REVERT: LA 38 TYR cc_start: 0.7299 (m-80) cc_final: 0.6835 (m-80) REVERT: LA 82 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8709 (mmtm) REVERT: LA 137 HIS cc_start: 0.8445 (p-80) cc_final: 0.7965 (p90) REVERT: LB 53 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7632 (mt-10) REVERT: LB 82 LYS cc_start: 0.9014 (mttt) cc_final: 0.8666 (mptt) REVERT: LB 142 ARG cc_start: 0.8275 (ttp-170) cc_final: 0.7928 (ttt180) REVERT: LC 45 LYS cc_start: 0.8798 (mptt) cc_final: 0.8485 (mmtt) REVERT: LD 118 GLU cc_start: 0.7583 (tt0) cc_final: 0.7294 (tt0) REVERT: LD 135 PHE cc_start: 0.7699 (t80) cc_final: 0.7453 (t80) REVERT: LE 35 HIS cc_start: 0.7053 (OUTLIER) cc_final: 0.6451 (p-80) REVERT: LE 120 LYS cc_start: 0.8116 (mmmt) cc_final: 0.7860 (mmtp) REVERT: LE 135 PHE cc_start: 0.8419 (t80) cc_final: 0.8018 (t80) REVERT: LE 141 ASP cc_start: 0.8062 (t0) cc_final: 0.7658 (t0) REVERT: LF 70 GLN cc_start: 0.8797 (mt0) cc_final: 0.8392 (mt0) REVERT: LF 72 ILE cc_start: 0.9107 (tp) cc_final: 0.8866 (pt) REVERT: LF 135 PHE cc_start: 0.7747 (t80) cc_final: 0.6999 (t80) REVERT: LF 136 ASN cc_start: 0.8630 (m-40) cc_final: 0.7902 (m-40) REVERT: LG 84 TRP cc_start: 0.9219 (OUTLIER) cc_final: 0.7933 (t60) REVERT: LG 145 GLU cc_start: 0.8064 (tp30) cc_final: 0.7366 (tp30) REVERT: LH 84 TRP cc_start: 0.9227 (OUTLIER) cc_final: 0.8630 (t60) REVERT: LJ 38 TYR cc_start: 0.8636 (m-10) cc_final: 0.8307 (m-80) REVERT: LJ 53 GLU cc_start: 0.7713 (tp30) cc_final: 0.7431 (tm-30) outliers start: 561 outliers final: 413 residues processed: 3221 average time/residue: 1.2112 time to fit residues: 6775.7475 Evaluate side-chains 3109 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 450 poor density : 2659 time to evaluate : 11.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 64 THR Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 122 THR Chi-restraints excluded: chain AC residue 137 HIS Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AD residue 195 ILE Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 133 SER Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 99 SER Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 89 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AI residue 122 THR Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 63 ILE Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain BA residue 59 THR Chi-restraints excluded: chain BA residue 68 LEU Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BA residue 161 ILE Chi-restraints excluded: chain BB residue 45 LYS Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 195 ILE Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BE residue 169 SER Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BF residue 166 VAL Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 35 HIS Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 45 LYS Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 70 GLN Chi-restraints excluded: chain BG residue 99 SER Chi-restraints excluded: chain BG residue 127 ARG Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 122 THR Chi-restraints excluded: chain CC residue 137 HIS Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 67 THR Chi-restraints excluded: chain CE residue 101 ARG Chi-restraints excluded: chain CE residue 179 LEU Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 49 ASN Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CF residue 100 LEU Chi-restraints excluded: chain CF residue 135 PHE Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 118 GLU Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 122 THR Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 63 ILE Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 196 ARG Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 81 ASN Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 122 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DD residue 184 ASP Chi-restraints excluded: chain DD residue 191 ILE Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 99 SER Chi-restraints excluded: chain DE residue 101 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 67 THR Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 70 GLN Chi-restraints excluded: chain DG residue 84 TRP Chi-restraints excluded: chain DG residue 127 ARG Chi-restraints excluded: chain DG residue 133 SER Chi-restraints excluded: chain DG residue 196 ARG Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 44 SER Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 51 SER Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DI residue 122 THR Chi-restraints excluded: chain DI residue 191 ILE Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EA residue 137 HIS Chi-restraints excluded: chain EB residue 50 LEU Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 66 ASP Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain ED residue 195 ILE Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EH residue 149 ASP Chi-restraints excluded: chain EI residue 51 SER Chi-restraints excluded: chain EJ residue 63 ILE Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 137 HIS Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 133 SER Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FC residue 141 ASP Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 179 LEU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 122 THR Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FI residue 51 SER Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FI residue 122 THR Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 79 HIS Chi-restraints excluded: chain GB residue 81 ASN Chi-restraints excluded: chain GB residue 137 HIS Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 81 ASN Chi-restraints excluded: chain GC residue 133 SER Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GE residue 101 ARG Chi-restraints excluded: chain GE residue 179 LEU Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 100 LEU Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 41 SER Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 122 THR Chi-restraints excluded: chain GG residue 133 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GI residue 51 SER Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 114 MET Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GI residue 191 ILE Chi-restraints excluded: chain GJ residue 44 SER Chi-restraints excluded: chain GJ residue 63 ILE Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 68 LEU Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 137 HIS Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 184 ASP Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 66 ASP Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 44 SER Chi-restraints excluded: chain HH residue 50 LEU Chi-restraints excluded: chain HH residue 67 THR Chi-restraints excluded: chain HH residue 70 GLN Chi-restraints excluded: chain HH residue 78 LYS Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 79 HIS Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 133 SER Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IA residue 120 LYS Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 122 THR Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 41 SER Chi-restraints excluded: chain IG residue 51 SER Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 99 SER Chi-restraints excluded: chain IG residue 122 THR Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 51 SER Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 122 THR Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 51 SER Chi-restraints excluded: chain JC residue 64 THR Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JC residue 157 ARG Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 195 ILE Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 135 PHE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JF residue 79 HIS Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 66 ASP Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JG residue 133 SER Chi-restraints excluded: chain JH residue 39 ILE Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JI residue 51 SER Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KB residue 157 ARG Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 66 ASP Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KD residue 182 LYS Chi-restraints excluded: chain KD residue 195 ILE Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 37 ASP Chi-restraints excluded: chain KG residue 41 SER Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 122 THR Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 44 SER Chi-restraints excluded: chain KH residue 59 THR Chi-restraints excluded: chain KH residue 70 GLN Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain KJ residue 184 ASP Chi-restraints excluded: chain LA residue 37 ASP Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 81 ASN Chi-restraints excluded: chain LB residue 169 SER Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 66 ASP Chi-restraints excluded: chain LE residue 70 GLN Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 41 SER Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 70 GLN Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 122 THR Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 63 ILE Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 63 ILE Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 70 GLN Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 0.3980 chunk 1231 optimal weight: 2.9990 chunk 849 optimal weight: 10.0000 chunk 181 optimal weight: 3.9990 chunk 781 optimal weight: 3.9990 chunk 1099 optimal weight: 3.9990 chunk 1643 optimal weight: 7.9990 chunk 1739 optimal weight: 0.6980 chunk 858 optimal weight: 9.9990 chunk 1557 optimal weight: 0.4980 chunk 468 optimal weight: 0.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 35 HIS ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS BA 35 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BE 70 GLN BG 70 GLN BI 70 GLN BI 154 HIS BJ 79 HIS CA 35 HIS CE 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DB 70 GLN DI 70 GLN DJ 79 HIS EC 35 HIS EE 137 HIS EG 70 GLN EJ 79 HIS FA 35 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FF 79 HIS FG 70 GLN FJ 79 HIS GC 35 HIS ** GC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GJ 79 HIS HA 35 HIS HD 49 ASN HH 70 GLN HI 70 GLN HJ 79 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 79 HIS IG 70 GLN IH 70 GLN IJ 70 GLN IJ 79 HIS JA 35 HIS JC 35 HIS JD 137 HIS JE 70 GLN JF 79 HIS JH 49 ASN JJ 79 HIS KH 70 GLN KI 70 GLN KJ 79 HIS LA 35 HIS ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 70 GLN ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.3537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 143472 Z= 0.165 Angle : 0.487 9.556 193512 Z= 0.258 Chirality : 0.043 0.201 22428 Planarity : 0.003 0.111 24852 Dihedral : 4.410 69.166 20027 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 3.53 % Allowed : 15.80 % Favored : 80.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.13 (0.07), residues: 18060 helix: 2.54 (0.05), residues: 9576 sheet: 0.02 (0.08), residues: 4308 loop : 0.39 (0.11), residues: 4176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPKG 84 HIS 0.018 0.001 HISDB 79 PHE 0.024 0.001 PHEFF 36 TYR 0.018 0.001 TYREE 38 ARG 0.011 0.000 ARGLH 157 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3391 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 512 poor density : 2879 time to evaluate : 11.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 82 LYS cc_start: 0.9318 (mmtt) cc_final: 0.8712 (mmtm) REVERT: AB 42 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7463 (mm-30) REVERT: AB 45 LYS cc_start: 0.8582 (mttp) cc_final: 0.8249 (mttp) REVERT: AB 149 ASP cc_start: 0.8636 (t0) cc_final: 0.8035 (t0) REVERT: AC 118 GLU cc_start: 0.6836 (pm20) cc_final: 0.6600 (pm20) REVERT: AC 149 ASP cc_start: 0.8523 (t0) cc_final: 0.8145 (t0) REVERT: AD 142 ARG cc_start: 0.8417 (ttm110) cc_final: 0.8138 (ttm110) REVERT: AD 145 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8449 (pt0) REVERT: AE 42 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8097 (tp30) REVERT: AE 95 ASN cc_start: 0.7506 (m-40) cc_final: 0.6986 (m110) REVERT: AE 149 ASP cc_start: 0.8779 (m-30) cc_final: 0.8519 (m-30) REVERT: AE 186 ASP cc_start: 0.7930 (m-30) cc_final: 0.7689 (m-30) REVERT: AF 49 ASN cc_start: 0.8308 (t0) cc_final: 0.8074 (t0) REVERT: AF 98 LYS cc_start: 0.9408 (ttmm) cc_final: 0.9204 (mtpp) REVERT: AF 100 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8781 (mp) REVERT: AF 135 PHE cc_start: 0.8332 (m-80) cc_final: 0.7975 (m-10) REVERT: AH 42 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7603 (tp30) REVERT: AH 84 TRP cc_start: 0.9234 (OUTLIER) cc_final: 0.7929 (t60) REVERT: AH 149 ASP cc_start: 0.8696 (t0) cc_final: 0.8264 (t0) REVERT: AI 81 ASN cc_start: 0.8301 (OUTLIER) cc_final: 0.7549 (p0) REVERT: AI 82 LYS cc_start: 0.8896 (mmmm) cc_final: 0.8681 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7111 (t80) cc_final: 0.6577 (t80) REVERT: AJ 66 ASP cc_start: 0.8131 (OUTLIER) cc_final: 0.7728 (p0) REVERT: AJ 67 THR cc_start: 0.7701 (OUTLIER) cc_final: 0.7200 (t) REVERT: AJ 82 LYS cc_start: 0.9077 (mmtt) cc_final: 0.8655 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8228 (m-30) cc_final: 0.7887 (t0) REVERT: BA 38 TYR cc_start: 0.7497 (m-80) cc_final: 0.7149 (m-80) REVERT: BA 82 LYS cc_start: 0.9334 (mmtt) cc_final: 0.8985 (mmtm) REVERT: BA 137 HIS cc_start: 0.8233 (p90) cc_final: 0.7883 (p90) REVERT: BA 149 ASP cc_start: 0.8430 (t0) cc_final: 0.8178 (t0) REVERT: BB 45 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8585 (mtpt) REVERT: BC 45 LYS cc_start: 0.8657 (mptt) cc_final: 0.7946 (mmtt) REVERT: BC 136 ASN cc_start: 0.8287 (m-40) cc_final: 0.7729 (m-40) REVERT: BC 141 ASP cc_start: 0.8483 (t0) cc_final: 0.8203 (m-30) REVERT: BD 135 PHE cc_start: 0.7891 (t80) cc_final: 0.7660 (t80) REVERT: BD 145 GLU cc_start: 0.8551 (mm-30) cc_final: 0.8091 (pt0) REVERT: BD 184 ASP cc_start: 0.8033 (m-30) cc_final: 0.7641 (m-30) REVERT: BE 44 SER cc_start: 0.9521 (m) cc_final: 0.9260 (p) REVERT: BE 95 ASN cc_start: 0.7385 (m-40) cc_final: 0.6909 (m110) REVERT: BE 120 LYS cc_start: 0.8097 (mmtm) cc_final: 0.7735 (mmmt) REVERT: BH 84 TRP cc_start: 0.9330 (OUTLIER) cc_final: 0.8745 (t60) REVERT: BI 45 LYS cc_start: 0.8921 (mttt) cc_final: 0.8521 (mtpp) REVERT: BI 82 LYS cc_start: 0.8698 (OUTLIER) cc_final: 0.8326 (mmmm) REVERT: BI 142 ARG cc_start: 0.8247 (tpp-160) cc_final: 0.7952 (mtp85) REVERT: BI 186 ASP cc_start: 0.8469 (m-30) cc_final: 0.8173 (m-30) REVERT: BJ 82 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8714 (mmtt) REVERT: CA 82 LYS cc_start: 0.9257 (mmtt) cc_final: 0.8731 (mmtm) REVERT: CA 145 GLU cc_start: 0.8882 (mt-10) cc_final: 0.8659 (mt-10) REVERT: CA 149 ASP cc_start: 0.8386 (t0) cc_final: 0.8160 (t0) REVERT: CB 45 LYS cc_start: 0.8881 (mttp) cc_final: 0.8312 (mmtm) REVERT: CB 59 THR cc_start: 0.9093 (m) cc_final: 0.8333 (p) REVERT: CB 81 ASN cc_start: 0.6648 (OUTLIER) cc_final: 0.6428 (p0) REVERT: CB 137 HIS cc_start: 0.3213 (OUTLIER) cc_final: 0.2816 (m-70) REVERT: CC 35 HIS cc_start: 0.7990 (m90) cc_final: 0.7586 (m90) REVERT: CD 45 LYS cc_start: 0.8569 (mttm) cc_final: 0.8269 (mttm) REVERT: CE 41 SER cc_start: 0.8980 (m) cc_final: 0.8764 (p) REVERT: CE 70 GLN cc_start: 0.7831 (OUTLIER) cc_final: 0.7601 (pm20) REVERT: CE 98 LYS cc_start: 0.8808 (pttp) cc_final: 0.8549 (ptmm) REVERT: CE 141 ASP cc_start: 0.8288 (t0) cc_final: 0.8073 (t0) REVERT: CF 70 GLN cc_start: 0.8619 (mt0) cc_final: 0.8328 (mt0) REVERT: CF 72 ILE cc_start: 0.9131 (tp) cc_final: 0.8915 (pt) REVERT: CF 93 MET cc_start: 0.9292 (mmm) cc_final: 0.9022 (tpt) REVERT: CG 141 ASP cc_start: 0.7226 (p0) cc_final: 0.7015 (p0) REVERT: CG 142 ARG cc_start: 0.8513 (tpp80) cc_final: 0.8288 (tpp80) REVERT: CH 93 MET cc_start: 0.9045 (mmm) cc_final: 0.8631 (mmm) REVERT: CH 186 ASP cc_start: 0.8575 (m-30) cc_final: 0.8366 (m-30) REVERT: CH 196 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7272 (mtt-85) REVERT: CI 36 PHE cc_start: 0.7634 (t80) cc_final: 0.7394 (t80) REVERT: CI 70 GLN cc_start: 0.8880 (pt0) cc_final: 0.8482 (pt0) REVERT: CI 81 ASN cc_start: 0.8352 (OUTLIER) cc_final: 0.7740 (p0) REVERT: CI 93 MET cc_start: 0.8919 (mmm) cc_final: 0.8443 (mmm) REVERT: CJ 53 GLU cc_start: 0.7767 (tp30) cc_final: 0.7310 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9094 (t80) cc_final: 0.8818 (t80) REVERT: DA 82 LYS cc_start: 0.9299 (mmtt) cc_final: 0.8838 (mmtm) REVERT: DA 135 PHE cc_start: 0.8102 (m-10) cc_final: 0.7808 (m-80) REVERT: DB 53 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7302 (mt-10) REVERT: DB 74 ARG cc_start: 0.7261 (mtm-85) cc_final: 0.7056 (mtm-85) REVERT: DB 93 MET cc_start: 0.8883 (mmm) cc_final: 0.8627 (mmm) REVERT: DB 149 ASP cc_start: 0.8752 (t0) cc_final: 0.8507 (t0) REVERT: DC 93 MET cc_start: 0.9101 (mmm) cc_final: 0.8648 (mmm) REVERT: DF 35 HIS cc_start: 0.6606 (OUTLIER) cc_final: 0.5886 (p-80) REVERT: DF 88 LEU cc_start: 0.8585 (pp) cc_final: 0.8373 (pp) REVERT: DG 84 TRP cc_start: 0.9230 (OUTLIER) cc_final: 0.7329 (t60) REVERT: DG 141 ASP cc_start: 0.7560 (p0) cc_final: 0.6906 (p0) REVERT: DG 145 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7227 (mt-10) REVERT: DG 160 ASP cc_start: 0.8705 (m-30) cc_final: 0.8352 (m-30) REVERT: DH 84 TRP cc_start: 0.9266 (OUTLIER) cc_final: 0.8033 (t60) REVERT: DI 45 LYS cc_start: 0.8875 (mttt) cc_final: 0.8526 (mtpp) REVERT: DI 52 LEU cc_start: 0.9365 (OUTLIER) cc_final: 0.9141 (mm) REVERT: DI 66 ASP cc_start: 0.7632 (OUTLIER) cc_final: 0.7287 (t70) REVERT: DI 186 ASP cc_start: 0.8315 (m-30) cc_final: 0.8051 (m-30) REVERT: DJ 82 LYS cc_start: 0.9015 (mmmt) cc_final: 0.8702 (mmtt) REVERT: DJ 160 ASP cc_start: 0.8443 (m-30) cc_final: 0.8004 (p0) REVERT: EA 45 LYS cc_start: 0.9071 (mttp) cc_final: 0.8833 (mmtm) REVERT: EA 63 ILE cc_start: 0.9346 (mt) cc_final: 0.8855 (tt) REVERT: EA 82 LYS cc_start: 0.9325 (mmtt) cc_final: 0.8855 (mmtm) REVERT: EA 114 MET cc_start: 0.9015 (ptm) cc_final: 0.8650 (ptp) REVERT: EA 135 PHE cc_start: 0.7787 (m-80) cc_final: 0.7543 (m-80) REVERT: EB 45 LYS cc_start: 0.8886 (mttp) cc_final: 0.8672 (mttp) REVERT: EB 93 MET cc_start: 0.8875 (mmm) cc_final: 0.8456 (mmm) REVERT: EB 137 HIS cc_start: 0.4695 (OUTLIER) cc_final: 0.4216 (m-70) REVERT: EB 145 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7599 (mt-10) REVERT: EB 158 GLU cc_start: 0.8271 (mm-30) cc_final: 0.7951 (tp30) REVERT: EC 42 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8187 (mm-30) REVERT: EC 45 LYS cc_start: 0.8399 (mmtm) cc_final: 0.7921 (mmtt) REVERT: ED 42 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7415 (mm-30) REVERT: ED 45 LYS cc_start: 0.8669 (mttt) cc_final: 0.8278 (mtmm) REVERT: ED 135 PHE cc_start: 0.7704 (t80) cc_final: 0.7151 (t80) REVERT: ED 145 GLU cc_start: 0.8670 (mm-30) cc_final: 0.8428 (pt0) REVERT: EE 95 ASN cc_start: 0.8255 (m-40) cc_final: 0.7901 (m-40) REVERT: EE 120 LYS cc_start: 0.8445 (mmmt) cc_final: 0.7975 (mmtp) REVERT: EF 49 ASN cc_start: 0.7977 (t0) cc_final: 0.7775 (t0) REVERT: EF 53 GLU cc_start: 0.7702 (pt0) cc_final: 0.7441 (pt0) REVERT: EF 70 GLN cc_start: 0.8972 (mt0) cc_final: 0.8488 (mt0) REVERT: EG 70 GLN cc_start: 0.8862 (OUTLIER) cc_final: 0.8616 (pt0) REVERT: EH 37 ASP cc_start: 0.8141 (OUTLIER) cc_final: 0.7846 (m-30) REVERT: EH 49 ASN cc_start: 0.8796 (m-40) cc_final: 0.8378 (m-40) REVERT: EH 84 TRP cc_start: 0.9355 (OUTLIER) cc_final: 0.7641 (t60) REVERT: EI 142 ARG cc_start: 0.8314 (tpp-160) cc_final: 0.8004 (mtp85) REVERT: EJ 36 PHE cc_start: 0.7122 (t80) cc_final: 0.6901 (t80) REVERT: EJ 59 THR cc_start: 0.9255 (m) cc_final: 0.9043 (t) REVERT: EJ 82 LYS cc_start: 0.9164 (mmmt) cc_final: 0.8803 (mmtt) REVERT: FA 45 LYS cc_start: 0.8847 (mmtm) cc_final: 0.8630 (mmtm) REVERT: FA 63 ILE cc_start: 0.9407 (mt) cc_final: 0.9062 (tt) REVERT: FA 70 GLN cc_start: 0.7826 (pt0) cc_final: 0.7548 (pt0) REVERT: FA 82 LYS cc_start: 0.9286 (mmtt) cc_final: 0.8704 (mmtm) REVERT: FB 81 ASN cc_start: 0.6241 (OUTLIER) cc_final: 0.5699 (p0) REVERT: FB 114 MET cc_start: 0.8585 (ptp) cc_final: 0.8362 (ptm) REVERT: FB 137 HIS cc_start: 0.4327 (OUTLIER) cc_final: 0.3825 (m-70) REVERT: FB 145 GLU cc_start: 0.8878 (tp30) cc_final: 0.8388 (tp30) REVERT: FC 42 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7981 (mm-30) REVERT: FD 63 ILE cc_start: 0.9258 (mt) cc_final: 0.8979 (tt) REVERT: FD 93 MET cc_start: 0.9213 (mmm) cc_final: 0.8729 (mmm) REVERT: FD 145 GLU cc_start: 0.8572 (mm-30) cc_final: 0.8286 (pt0) REVERT: FE 42 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8050 (tp30) REVERT: FE 120 LYS cc_start: 0.8317 (mmmt) cc_final: 0.8076 (mmtm) REVERT: FF 70 GLN cc_start: 0.8694 (mt0) cc_final: 0.8307 (mt0) REVERT: FF 136 ASN cc_start: 0.8245 (m-40) cc_final: 0.7990 (m-40) REVERT: FF 141 ASP cc_start: 0.8052 (m-30) cc_final: 0.7669 (m-30) REVERT: FG 38 TYR cc_start: 0.8258 (m-80) cc_final: 0.7972 (m-10) REVERT: FG 84 TRP cc_start: 0.9121 (OUTLIER) cc_final: 0.7584 (t60) REVERT: FG 127 ARG cc_start: 0.7955 (OUTLIER) cc_final: 0.7558 (mtm-85) REVERT: FG 141 ASP cc_start: 0.7443 (p0) cc_final: 0.7118 (p0) REVERT: FG 142 ARG cc_start: 0.8436 (tpp80) cc_final: 0.8158 (tpp80) REVERT: FH 84 TRP cc_start: 0.9321 (OUTLIER) cc_final: 0.7877 (t60) REVERT: FH 93 MET cc_start: 0.8867 (mmm) cc_final: 0.8618 (mmp) REVERT: FI 59 THR cc_start: 0.9511 (m) cc_final: 0.9274 (p) REVERT: FI 82 LYS cc_start: 0.8932 (mmtm) cc_final: 0.8653 (mmmm) REVERT: FI 93 MET cc_start: 0.8852 (mmm) cc_final: 0.8607 (mmm) REVERT: FJ 59 THR cc_start: 0.9345 (m) cc_final: 0.9078 (t) REVERT: FJ 93 MET cc_start: 0.8791 (mmm) cc_final: 0.8389 (mmm) REVERT: FJ 114 MET cc_start: 0.8596 (ptt) cc_final: 0.8390 (ptp) REVERT: FJ 135 PHE cc_start: 0.7706 (t80) cc_final: 0.7334 (t80) REVERT: FJ 141 ASP cc_start: 0.8147 (m-30) cc_final: 0.7826 (t0) REVERT: GA 82 LYS cc_start: 0.9327 (mmtt) cc_final: 0.8761 (mmtm) REVERT: GA 141 ASP cc_start: 0.8595 (p0) cc_final: 0.8215 (p0) REVERT: GA 149 ASP cc_start: 0.8313 (t0) cc_final: 0.8080 (t0) REVERT: GB 45 LYS cc_start: 0.8970 (mttm) cc_final: 0.8727 (mmtm) REVERT: GB 53 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7485 (mt-10) REVERT: GB 81 ASN cc_start: 0.5883 (OUTLIER) cc_final: 0.5581 (p0) REVERT: GB 93 MET cc_start: 0.8971 (mmm) cc_final: 0.8544 (mmm) REVERT: GB 137 HIS cc_start: 0.2573 (OUTLIER) cc_final: 0.2352 (m-70) REVERT: GC 42 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7774 (mm-30) REVERT: GC 81 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7895 (p0) REVERT: GC 93 MET cc_start: 0.9174 (mmm) cc_final: 0.8942 (mmt) REVERT: GD 63 ILE cc_start: 0.9246 (mt) cc_final: 0.8968 (tt) REVERT: GD 145 GLU cc_start: 0.8530 (mm-30) cc_final: 0.8235 (pt0) REVERT: GE 93 MET cc_start: 0.9033 (mmm) cc_final: 0.8685 (mmm) REVERT: GF 135 PHE cc_start: 0.8540 (m-80) cc_final: 0.8272 (m-80) REVERT: GF 141 ASP cc_start: 0.8293 (m-30) cc_final: 0.7912 (m-30) REVERT: GH 84 TRP cc_start: 0.9417 (OUTLIER) cc_final: 0.8258 (t60) REVERT: GI 66 ASP cc_start: 0.7205 (m-30) cc_final: 0.6951 (m-30) REVERT: GI 70 GLN cc_start: 0.8813 (pt0) cc_final: 0.8511 (pt0) REVERT: GI 93 MET cc_start: 0.8942 (mmm) cc_final: 0.8656 (mmm) REVERT: GI 141 ASP cc_start: 0.7618 (m-30) cc_final: 0.7399 (m-30) REVERT: GJ 36 PHE cc_start: 0.6923 (t80) cc_final: 0.6621 (t80) REVERT: GJ 93 MET cc_start: 0.8928 (mmm) cc_final: 0.8578 (mmm) REVERT: GJ 120 LYS cc_start: 0.7546 (mttt) cc_final: 0.7119 (mmtt) REVERT: HA 82 LYS cc_start: 0.9300 (mmtt) cc_final: 0.8933 (mmtm) REVERT: HA 137 HIS cc_start: 0.8304 (p-80) cc_final: 0.7857 (p90) REVERT: HB 45 LYS cc_start: 0.8999 (mtmm) cc_final: 0.8708 (mtmm) REVERT: HB 53 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7424 (mt-10) REVERT: HB 142 ARG cc_start: 0.8451 (ttp80) cc_final: 0.8053 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8592 (mmtm) cc_final: 0.8339 (mmtt) REVERT: HC 93 MET cc_start: 0.9115 (mmm) cc_final: 0.8710 (tpp) REVERT: HD 45 LYS cc_start: 0.9193 (mppt) cc_final: 0.8982 (mtmm) REVERT: HD 135 PHE cc_start: 0.7822 (t80) cc_final: 0.7562 (t80) REVERT: HD 149 ASP cc_start: 0.8484 (t70) cc_final: 0.8024 (t0) REVERT: HE 44 SER cc_start: 0.9500 (m) cc_final: 0.9218 (p) REVERT: HE 45 LYS cc_start: 0.9312 (tttt) cc_final: 0.8827 (mtpp) REVERT: HE 95 ASN cc_start: 0.7467 (m-40) cc_final: 0.7220 (m110) REVERT: HE 141 ASP cc_start: 0.8016 (t0) cc_final: 0.7760 (t0) REVERT: HF 70 GLN cc_start: 0.8823 (mt0) cc_final: 0.8522 (mt0) REVERT: HF 136 ASN cc_start: 0.7920 (m-40) cc_final: 0.7459 (m-40) REVERT: HF 141 ASP cc_start: 0.8122 (m-30) cc_final: 0.7713 (m-30) REVERT: HF 166 VAL cc_start: 0.9118 (t) cc_final: 0.8833 (m) REVERT: HF 169 SER cc_start: 0.8853 (m) cc_final: 0.8422 (t) REVERT: HG 127 ARG cc_start: 0.7698 (ttm110) cc_final: 0.7298 (mtp85) REVERT: HG 179 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9230 (tt) REVERT: HH 84 TRP cc_start: 0.9341 (OUTLIER) cc_final: 0.8061 (t60) REVERT: HH 93 MET cc_start: 0.8866 (mmm) cc_final: 0.8541 (mmm) REVERT: HH 141 ASP cc_start: 0.8113 (m-30) cc_final: 0.7749 (m-30) REVERT: HI 82 LYS cc_start: 0.8625 (mmtp) cc_final: 0.8271 (mmmm) REVERT: HI 186 ASP cc_start: 0.8219 (m-30) cc_final: 0.7945 (m-30) REVERT: HJ 36 PHE cc_start: 0.7182 (t80) cc_final: 0.6809 (t80) REVERT: HJ 82 LYS cc_start: 0.9148 (mmmt) cc_final: 0.8746 (mptt) REVERT: IA 38 TYR cc_start: 0.7119 (m-80) cc_final: 0.6583 (m-80) REVERT: IA 82 LYS cc_start: 0.9360 (mmtt) cc_final: 0.8965 (mmtm) REVERT: IB 45 LYS cc_start: 0.8608 (mtmm) cc_final: 0.8388 (mttp) REVERT: IB 93 MET cc_start: 0.8846 (mmm) cc_final: 0.8467 (mmm) REVERT: IB 137 HIS cc_start: 0.4364 (OUTLIER) cc_final: 0.3814 (t-90) REVERT: IB 149 ASP cc_start: 0.8759 (t0) cc_final: 0.8482 (t0) REVERT: IC 45 LYS cc_start: 0.8664 (mptt) cc_final: 0.8406 (mptt) REVERT: IC 93 MET cc_start: 0.9074 (mmm) cc_final: 0.8801 (mmm) REVERT: ID 45 LYS cc_start: 0.8889 (mttt) cc_final: 0.8641 (mttt) REVERT: ID 72 ILE cc_start: 0.9035 (mt) cc_final: 0.8826 (tt) REVERT: ID 135 PHE cc_start: 0.7774 (t80) cc_final: 0.7403 (t80) REVERT: ID 145 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8169 (pt0) REVERT: ID 171 GLU cc_start: 0.8170 (mp0) cc_final: 0.7900 (mp0) REVERT: IE 42 GLU cc_start: 0.8642 (mm-30) cc_final: 0.8202 (mm-30) REVERT: IF 36 PHE cc_start: 0.8135 (t80) cc_final: 0.7665 (t80) REVERT: IG 82 LYS cc_start: 0.9283 (mmmt) cc_final: 0.8927 (mttt) REVERT: IG 84 TRP cc_start: 0.9281 (OUTLIER) cc_final: 0.7398 (t60) REVERT: IG 169 SER cc_start: 0.9141 (p) cc_final: 0.8848 (t) REVERT: IH 84 TRP cc_start: 0.9300 (OUTLIER) cc_final: 0.8229 (t60) REVERT: II 66 ASP cc_start: 0.7285 (m-30) cc_final: 0.6863 (t0) REVERT: IJ 42 GLU cc_start: 0.9024 (OUTLIER) cc_final: 0.8811 (mm-30) REVERT: IJ 97 PHE cc_start: 0.9148 (OUTLIER) cc_final: 0.8731 (m-80) REVERT: JA 45 LYS cc_start: 0.9161 (mttp) cc_final: 0.8891 (mptt) REVERT: JA 82 LYS cc_start: 0.9263 (mmtt) cc_final: 0.8760 (mmtm) REVERT: JA 128 PHE cc_start: 0.8714 (m-80) cc_final: 0.8377 (m-10) REVERT: JA 135 PHE cc_start: 0.8020 (m-80) cc_final: 0.7750 (m-80) REVERT: JC 45 LYS cc_start: 0.8852 (mptt) cc_final: 0.8589 (mmtp) REVERT: JD 93 MET cc_start: 0.9224 (tpp) cc_final: 0.8879 (mmt) REVERT: JD 149 ASP cc_start: 0.8357 (t0) cc_final: 0.7861 (t0) REVERT: JD 186 ASP cc_start: 0.8681 (m-30) cc_final: 0.8462 (m-30) REVERT: JE 42 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8267 (mm-30) REVERT: JE 44 SER cc_start: 0.9329 (m) cc_final: 0.9104 (p) REVERT: JE 95 ASN cc_start: 0.8017 (m-40) cc_final: 0.7724 (m110) REVERT: JE 141 ASP cc_start: 0.8285 (t0) cc_final: 0.7880 (t0) REVERT: JF 49 ASN cc_start: 0.7848 (m110) cc_final: 0.7602 (m110) REVERT: JF 72 ILE cc_start: 0.9115 (OUTLIER) cc_final: 0.8866 (pt) REVERT: JF 85 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7466 (mm-30) REVERT: JF 141 ASP cc_start: 0.8149 (m-30) cc_final: 0.7802 (m-30) REVERT: JG 82 LYS cc_start: 0.9273 (mmmt) cc_final: 0.9066 (mmmm) REVERT: JG 141 ASP cc_start: 0.7684 (p0) cc_final: 0.7167 (p0) REVERT: JG 145 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7507 (mt-10) REVERT: JH 67 THR cc_start: 0.9168 (p) cc_final: 0.8849 (t) REVERT: JH 84 TRP cc_start: 0.9302 (OUTLIER) cc_final: 0.8738 (t60) REVERT: JJ 49 ASN cc_start: 0.8930 (t0) cc_final: 0.8540 (t0) REVERT: JJ 59 THR cc_start: 0.9297 (m) cc_final: 0.9008 (t) REVERT: JJ 82 LYS cc_start: 0.9081 (mmtm) cc_final: 0.8705 (mmmt) REVERT: JJ 186 ASP cc_start: 0.7997 (m-30) cc_final: 0.7738 (m-30) REVERT: KA 38 TYR cc_start: 0.7358 (m-80) cc_final: 0.7031 (m-80) REVERT: KA 82 LYS cc_start: 0.9277 (mmtt) cc_final: 0.8770 (mmtm) REVERT: KB 45 LYS cc_start: 0.8857 (mtpt) cc_final: 0.8543 (mtmm) REVERT: KB 53 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7484 (mt-10) REVERT: KB 142 ARG cc_start: 0.8383 (ttp-170) cc_final: 0.8162 (ttt180) REVERT: KB 149 ASP cc_start: 0.8807 (t0) cc_final: 0.8515 (t0) REVERT: KB 182 LYS cc_start: 0.8953 (ttmm) cc_final: 0.8743 (ttmm) REVERT: KC 82 LYS cc_start: 0.9064 (mmtp) cc_final: 0.8800 (tppt) REVERT: KC 136 ASN cc_start: 0.8314 (m-40) cc_final: 0.7985 (m-40) REVERT: KD 45 LYS cc_start: 0.8674 (mttm) cc_final: 0.8038 (mttm) REVERT: KD 93 MET cc_start: 0.9169 (tpp) cc_final: 0.8950 (mmt) REVERT: KD 135 PHE cc_start: 0.7723 (t80) cc_final: 0.7176 (t80) REVERT: KD 191 ILE cc_start: 0.9328 (mt) cc_final: 0.8999 (tt) REVERT: KE 35 HIS cc_start: 0.7534 (OUTLIER) cc_final: 0.6952 (p-80) REVERT: KE 120 LYS cc_start: 0.8239 (mmmt) cc_final: 0.7850 (mmtp) REVERT: KE 135 PHE cc_start: 0.8316 (t80) cc_final: 0.8006 (t80) REVERT: KE 141 ASP cc_start: 0.8057 (t0) cc_final: 0.7762 (t0) REVERT: KF 35 HIS cc_start: 0.6877 (OUTLIER) cc_final: 0.6449 (p-80) REVERT: KF 63 ILE cc_start: 0.9333 (mm) cc_final: 0.8969 (tp) REVERT: KF 70 GLN cc_start: 0.8881 (mt0) cc_final: 0.8462 (mt0) REVERT: KF 135 PHE cc_start: 0.7615 (t80) cc_final: 0.7328 (t80) REVERT: KF 136 ASN cc_start: 0.8472 (m-40) cc_final: 0.8138 (m-40) REVERT: KG 84 TRP cc_start: 0.9298 (OUTLIER) cc_final: 0.7507 (t60) REVERT: KG 127 ARG cc_start: 0.7631 (OUTLIER) cc_final: 0.7389 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9265 (OUTLIER) cc_final: 0.8530 (t60) REVERT: KI 67 THR cc_start: 0.8035 (p) cc_final: 0.7537 (p) REVERT: KJ 36 PHE cc_start: 0.7264 (t80) cc_final: 0.6883 (t80) REVERT: KJ 82 LYS cc_start: 0.9187 (mmmm) cc_final: 0.8864 (mmmt) REVERT: KJ 93 MET cc_start: 0.8765 (mmm) cc_final: 0.8513 (mmm) REVERT: KJ 186 ASP cc_start: 0.8511 (m-30) cc_final: 0.8292 (m-30) REVERT: LA 38 TYR cc_start: 0.7309 (m-80) cc_final: 0.6742 (m-80) REVERT: LA 45 LYS cc_start: 0.9325 (mptt) cc_final: 0.9000 (mmtp) REVERT: LA 82 LYS cc_start: 0.9184 (mmtt) cc_final: 0.8677 (mmtm) REVERT: LA 137 HIS cc_start: 0.8400 (p-80) cc_final: 0.7900 (p90) REVERT: LB 45 LYS cc_start: 0.8678 (mtmm) cc_final: 0.8207 (mttp) REVERT: LB 82 LYS cc_start: 0.9044 (mttt) cc_final: 0.8628 (mptt) REVERT: LC 45 LYS cc_start: 0.8829 (mptt) cc_final: 0.8444 (mptt) REVERT: LD 118 GLU cc_start: 0.7693 (tt0) cc_final: 0.7412 (tt0) REVERT: LD 135 PHE cc_start: 0.7749 (t80) cc_final: 0.7543 (t80) REVERT: LE 35 HIS cc_start: 0.6971 (OUTLIER) cc_final: 0.6332 (p-80) REVERT: LE 101 ARG cc_start: 0.8064 (ttm110) cc_final: 0.7712 (mtt90) REVERT: LE 120 LYS cc_start: 0.8205 (mmmt) cc_final: 0.7915 (mmtp) REVERT: LE 135 PHE cc_start: 0.8401 (t80) cc_final: 0.8082 (t80) REVERT: LE 141 ASP cc_start: 0.8048 (t0) cc_final: 0.7566 (t0) REVERT: LF 70 GLN cc_start: 0.8803 (mt0) cc_final: 0.8444 (mt0) REVERT: LF 72 ILE cc_start: 0.9087 (tp) cc_final: 0.8868 (pt) REVERT: LF 93 MET cc_start: 0.9301 (mmm) cc_final: 0.9067 (mmm) REVERT: LH 84 TRP cc_start: 0.9278 (OUTLIER) cc_final: 0.8660 (t60) REVERT: LH 141 ASP cc_start: 0.7789 (m-30) cc_final: 0.7495 (m-30) REVERT: LH 178 GLU cc_start: 0.7447 (mp0) cc_final: 0.7130 (mp0) REVERT: LJ 38 TYR cc_start: 0.8380 (m-10) cc_final: 0.8092 (m-80) REVERT: LJ 42 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8552 (mm-30) REVERT: LJ 53 GLU cc_start: 0.7716 (tp30) cc_final: 0.7445 (tm-30) outliers start: 512 outliers final: 353 residues processed: 3173 average time/residue: 1.1749 time to fit residues: 6456.4540 Evaluate side-chains 3052 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 2651 time to evaluate : 11.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AB residue 63 ILE Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AJ residue 41 SER Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 45 LYS Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 195 ILE Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 195 ILE Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 169 SER Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 35 HIS Chi-restraints excluded: chain BG residue 45 LYS Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 70 GLN Chi-restraints excluded: chain BG residue 99 SER Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BI residue 82 LYS Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 78 LYS Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 81 ASN Chi-restraints excluded: chain CB residue 137 HIS Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 37 ASP Chi-restraints excluded: chain CC residue 137 HIS Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 70 GLN Chi-restraints excluded: chain CE residue 101 ARG Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 174 VAL Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 118 GLU Chi-restraints excluded: chain CH residue 122 THR Chi-restraints excluded: chain CH residue 131 VAL Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 122 THR Chi-restraints excluded: chain CI residue 169 SER Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 63 ILE Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 66 ASP Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 101 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 67 THR Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 84 TRP Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DG residue 196 ARG Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DI residue 51 SER Chi-restraints excluded: chain DI residue 52 LEU Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DI residue 122 THR Chi-restraints excluded: chain DI residue 191 ILE Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain DJ residue 122 THR Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EA residue 137 HIS Chi-restraints excluded: chain EB residue 50 LEU Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 133 SER Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain ED residue 195 ILE Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 70 GLN Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EJ residue 63 ILE Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 81 ASN Chi-restraints excluded: chain FB residue 137 HIS Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FC residue 141 ASP Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 69 GLU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 36 PHE Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 70 GLN Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 79 HIS Chi-restraints excluded: chain GB residue 81 ASN Chi-restraints excluded: chain GB residue 137 HIS Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 41 SER Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 81 ASN Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 41 SER Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 114 MET Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 63 ILE Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 68 LEU Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 66 ASP Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 78 LYS Chi-restraints excluded: chain HG residue 122 THR Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 44 SER Chi-restraints excluded: chain HH residue 50 LEU Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 79 HIS Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 41 SER Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 44 SER Chi-restraints excluded: chain IE residue 66 ASP Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 64 THR Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 51 SER Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 122 THR Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 63 ILE Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JD residue 195 ILE Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 135 PHE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JG residue 133 SER Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JI residue 33 THR Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 114 MET Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JJ residue 63 ILE Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KB residue 157 ARG Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KC residue 195 ILE Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KD residue 195 ILE Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 149 ASP Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 44 SER Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain LA residue 37 ASP Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 81 ASN Chi-restraints excluded: chain LB residue 169 SER Chi-restraints excluded: chain LC residue 93 MET Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LC residue 141 ASP Chi-restraints excluded: chain LC residue 182 LYS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LD residue 184 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 67 THR Chi-restraints excluded: chain LG residue 174 VAL Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 63 ILE Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 3.9990 chunk 987 optimal weight: 5.9990 chunk 25 optimal weight: 0.9990 chunk 1295 optimal weight: 8.9990 chunk 717 optimal weight: 2.9990 chunk 1484 optimal weight: 4.9990 chunk 1202 optimal weight: 5.9990 chunk 2 optimal weight: 10.0000 chunk 888 optimal weight: 5.9990 chunk 1561 optimal weight: 2.9990 chunk 439 optimal weight: 0.8980 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 35 HIS ** AB 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 95 ASN BC 35 HIS BC 70 GLN BD 49 ASN BE 70 GLN ** BE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 79 HIS CA 35 HIS CC 70 GLN CE 70 GLN CH 49 ASN CH 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DG 70 GLN DI 70 GLN DJ 79 HIS EC 35 HIS EE 137 HIS EI 95 ASN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FF 79 HIS FG 70 GLN FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS ** GC 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 136 ASN GJ 79 HIS HA 35 HIS HD 49 ASN ** HE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HH 70 GLN HI 70 GLN HI 137 HIS HJ 79 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 136 ASN IH 70 GLN IJ 79 HIS JA 35 HIS JC 35 HIS JD 137 HIS JE 70 GLN JE 137 HIS JF 79 HIS JH 49 ASN JJ 79 HIS KE 95 ASN KF 49 ASN KJ 79 HIS LE 137 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8437 moved from start: 0.3743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 143472 Z= 0.242 Angle : 0.515 13.795 193512 Z= 0.271 Chirality : 0.044 0.205 22428 Planarity : 0.003 0.043 24852 Dihedral : 4.442 67.784 20019 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 10.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 4.14 % Allowed : 16.10 % Favored : 79.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.14 (0.07), residues: 18060 helix: 2.52 (0.05), residues: 9576 sheet: 0.08 (0.08), residues: 4188 loop : 0.37 (0.10), residues: 4296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPGJ 84 HIS 0.013 0.001 HISJF 79 PHE 0.032 0.002 PHEFI 60 TYR 0.020 0.001 TYRCE 38 ARG 0.010 0.000 ARGHD 142 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3312 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 2712 time to evaluate : 11.603 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.6583 (m-80) cc_final: 0.6135 (m-80) REVERT: AA 70 GLN cc_start: 0.7638 (OUTLIER) cc_final: 0.7432 (pt0) REVERT: AA 82 LYS cc_start: 0.9323 (mmtt) cc_final: 0.8895 (mmtm) REVERT: AB 149 ASP cc_start: 0.8689 (t0) cc_final: 0.8086 (t0) REVERT: AC 149 ASP cc_start: 0.8556 (t0) cc_final: 0.8143 (t0) REVERT: AD 142 ARG cc_start: 0.8411 (ttm110) cc_final: 0.8151 (ttm110) REVERT: AD 145 GLU cc_start: 0.8639 (mm-30) cc_final: 0.8416 (pt0) REVERT: AE 42 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8018 (tp30) REVERT: AE 95 ASN cc_start: 0.7537 (m-40) cc_final: 0.7029 (m110) REVERT: AE 149 ASP cc_start: 0.8791 (m-30) cc_final: 0.8522 (m-30) REVERT: AE 186 ASP cc_start: 0.7954 (m-30) cc_final: 0.7720 (m-30) REVERT: AF 49 ASN cc_start: 0.8368 (t0) cc_final: 0.8124 (t0) REVERT: AF 98 LYS cc_start: 0.9434 (ttmm) cc_final: 0.9227 (mtpp) REVERT: AF 100 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8809 (mp) REVERT: AF 135 PHE cc_start: 0.8341 (m-80) cc_final: 0.7948 (m-10) REVERT: AH 42 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7653 (tp30) REVERT: AH 84 TRP cc_start: 0.9247 (OUTLIER) cc_final: 0.7938 (t60) REVERT: AH 149 ASP cc_start: 0.8729 (t0) cc_final: 0.8307 (t0) REVERT: AI 81 ASN cc_start: 0.8288 (OUTLIER) cc_final: 0.7635 (p0) REVERT: AI 82 LYS cc_start: 0.8928 (mmmm) cc_final: 0.8643 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7152 (t80) cc_final: 0.6653 (t80) REVERT: AJ 82 LYS cc_start: 0.9013 (mmtt) cc_final: 0.8581 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8290 (m-30) cc_final: 0.7892 (t0) REVERT: BA 38 TYR cc_start: 0.7435 (m-80) cc_final: 0.7081 (m-80) REVERT: BA 82 LYS cc_start: 0.9339 (mmtt) cc_final: 0.8937 (mmtm) REVERT: BA 137 HIS cc_start: 0.8320 (p90) cc_final: 0.7957 (p90) REVERT: BB 142 ARG cc_start: 0.8530 (ttp80) cc_final: 0.8120 (ttt180) REVERT: BC 136 ASN cc_start: 0.8310 (m-40) cc_final: 0.7818 (m-40) REVERT: BC 141 ASP cc_start: 0.8555 (OUTLIER) cc_final: 0.8267 (m-30) REVERT: BD 45 LYS cc_start: 0.8789 (mtpt) cc_final: 0.8542 (mtmm) REVERT: BD 135 PHE cc_start: 0.7921 (t80) cc_final: 0.7677 (t80) REVERT: BD 145 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8150 (pt0) REVERT: BE 44 SER cc_start: 0.9518 (m) cc_final: 0.9290 (p) REVERT: BE 95 ASN cc_start: 0.7620 (m-40) cc_final: 0.7108 (m110) REVERT: BH 42 GLU cc_start: 0.7624 (tp30) cc_final: 0.7212 (mm-30) REVERT: BH 84 TRP cc_start: 0.9343 (OUTLIER) cc_final: 0.8940 (t60) REVERT: BI 45 LYS cc_start: 0.8938 (mttt) cc_final: 0.8559 (mtpp) REVERT: BI 82 LYS cc_start: 0.8796 (OUTLIER) cc_final: 0.8402 (mmmm) REVERT: BI 142 ARG cc_start: 0.8286 (tpp-160) cc_final: 0.7976 (mtp85) REVERT: BI 186 ASP cc_start: 0.8498 (m-30) cc_final: 0.8176 (m-30) REVERT: BJ 82 LYS cc_start: 0.9098 (mmtt) cc_final: 0.8738 (mmtt) REVERT: BJ 84 TRP cc_start: 0.8196 (t-100) cc_final: 0.7144 (t-100) REVERT: CA 82 LYS cc_start: 0.9268 (mmtt) cc_final: 0.8655 (mmtm) REVERT: CA 93 MET cc_start: 0.8696 (mmm) cc_final: 0.8345 (mmm) REVERT: CA 145 GLU cc_start: 0.8895 (mt-10) cc_final: 0.8654 (mt-10) REVERT: CA 149 ASP cc_start: 0.8405 (t0) cc_final: 0.8154 (t0) REVERT: CB 59 THR cc_start: 0.9158 (m) cc_final: 0.8426 (p) REVERT: CC 35 HIS cc_start: 0.8047 (m90) cc_final: 0.7692 (m90) REVERT: CE 98 LYS cc_start: 0.8773 (pttp) cc_final: 0.8532 (ptmm) REVERT: CE 141 ASP cc_start: 0.8305 (t0) cc_final: 0.7874 (t0) REVERT: CF 70 GLN cc_start: 0.8732 (mt0) cc_final: 0.8425 (mt0) REVERT: CF 72 ILE cc_start: 0.9151 (OUTLIER) cc_final: 0.8935 (pt) REVERT: CF 93 MET cc_start: 0.9302 (mmm) cc_final: 0.9070 (tpt) REVERT: CG 37 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7529 (p0) REVERT: CG 142 ARG cc_start: 0.8542 (tpp80) cc_final: 0.8313 (tpp80) REVERT: CH 84 TRP cc_start: 0.9180 (OUTLIER) cc_final: 0.8070 (t60) REVERT: CH 186 ASP cc_start: 0.8588 (m-30) cc_final: 0.8379 (m-30) REVERT: CH 196 ARG cc_start: 0.7818 (OUTLIER) cc_final: 0.7186 (mtt-85) REVERT: CI 70 GLN cc_start: 0.8881 (pt0) cc_final: 0.8468 (pt0) REVERT: CI 81 ASN cc_start: 0.8301 (OUTLIER) cc_final: 0.7634 (p0) REVERT: CI 93 MET cc_start: 0.8947 (mmm) cc_final: 0.8372 (mmm) REVERT: CJ 45 LYS cc_start: 0.9284 (ttmm) cc_final: 0.9026 (ttmm) REVERT: CJ 53 GLU cc_start: 0.7783 (tp30) cc_final: 0.7363 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9118 (t80) cc_final: 0.8830 (t80) REVERT: DA 82 LYS cc_start: 0.9302 (mmtt) cc_final: 0.8841 (mmtm) REVERT: DA 135 PHE cc_start: 0.8140 (m-10) cc_final: 0.7874 (m-80) REVERT: DB 93 MET cc_start: 0.8859 (mmm) cc_final: 0.8567 (mmm) REVERT: DB 149 ASP cc_start: 0.8784 (t0) cc_final: 0.8520 (t0) REVERT: DC 45 LYS cc_start: 0.8729 (mptt) cc_final: 0.8171 (mmtt) REVERT: DC 93 MET cc_start: 0.9084 (mmm) cc_final: 0.8610 (mmm) REVERT: DD 45 LYS cc_start: 0.9093 (mttm) cc_final: 0.8868 (mmtp) REVERT: DF 35 HIS cc_start: 0.6971 (OUTLIER) cc_final: 0.6379 (p-80) REVERT: DG 84 TRP cc_start: 0.9276 (OUTLIER) cc_final: 0.7356 (t60) REVERT: DG 141 ASP cc_start: 0.7598 (p0) cc_final: 0.6962 (p0) REVERT: DG 145 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7268 (mt-10) REVERT: DG 160 ASP cc_start: 0.8759 (m-30) cc_final: 0.8421 (m-30) REVERT: DH 42 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7609 (tp30) REVERT: DH 84 TRP cc_start: 0.9306 (OUTLIER) cc_final: 0.8059 (t60) REVERT: DI 45 LYS cc_start: 0.8922 (mttt) cc_final: 0.8575 (mtpp) REVERT: DI 52 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9127 (mm) REVERT: DI 66 ASP cc_start: 0.7779 (OUTLIER) cc_final: 0.7359 (t0) REVERT: DI 186 ASP cc_start: 0.8370 (m-30) cc_final: 0.8057 (m-30) REVERT: EA 35 HIS cc_start: 0.8045 (t-90) cc_final: 0.7830 (t-170) REVERT: EA 45 LYS cc_start: 0.9083 (mttp) cc_final: 0.8838 (mmtm) REVERT: EA 63 ILE cc_start: 0.9386 (mt) cc_final: 0.8887 (tt) REVERT: EA 82 LYS cc_start: 0.9328 (mmtt) cc_final: 0.8847 (mmtm) REVERT: EA 114 MET cc_start: 0.9012 (ptm) cc_final: 0.8688 (ptp) REVERT: EA 135 PHE cc_start: 0.7894 (m-80) cc_final: 0.7620 (m-80) REVERT: EB 45 LYS cc_start: 0.8888 (mttp) cc_final: 0.8606 (mttp) REVERT: EB 137 HIS cc_start: 0.4901 (OUTLIER) cc_final: 0.4346 (m-70) REVERT: EB 145 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7621 (mt-10) REVERT: EB 158 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7980 (tp30) REVERT: EC 42 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8236 (mm-30) REVERT: EC 45 LYS cc_start: 0.8364 (mmtm) cc_final: 0.7864 (mmtt) REVERT: ED 135 PHE cc_start: 0.7721 (t80) cc_final: 0.7180 (t80) REVERT: EE 95 ASN cc_start: 0.8236 (m-40) cc_final: 0.7861 (m110) REVERT: EE 120 LYS cc_start: 0.8430 (mmmt) cc_final: 0.8043 (mmtp) REVERT: EF 70 GLN cc_start: 0.9035 (mt0) cc_final: 0.8540 (mt0) REVERT: EF 82 LYS cc_start: 0.8546 (mmmt) cc_final: 0.8167 (mmtp) REVERT: EH 37 ASP cc_start: 0.8285 (OUTLIER) cc_final: 0.8023 (m-30) REVERT: EH 49 ASN cc_start: 0.8795 (m-40) cc_final: 0.8366 (m-40) REVERT: EH 84 TRP cc_start: 0.9377 (OUTLIER) cc_final: 0.7637 (t60) REVERT: EH 93 MET cc_start: 0.9034 (mmm) cc_final: 0.8678 (mmm) REVERT: EH 117 TYR cc_start: 0.8743 (m-80) cc_final: 0.8375 (m-80) REVERT: EI 70 GLN cc_start: 0.8825 (pt0) cc_final: 0.8614 (pt0) REVERT: EJ 59 THR cc_start: 0.9238 (m) cc_final: 0.8995 (t) REVERT: EJ 82 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8803 (mmtt) REVERT: FA 45 LYS cc_start: 0.8798 (mmtm) cc_final: 0.8594 (mmtm) REVERT: FA 63 ILE cc_start: 0.9411 (mt) cc_final: 0.9046 (tt) REVERT: FA 70 GLN cc_start: 0.7822 (pt0) cc_final: 0.7551 (pt0) REVERT: FA 82 LYS cc_start: 0.9297 (mmtt) cc_final: 0.8700 (mmtm) REVERT: FB 114 MET cc_start: 0.8623 (ptp) cc_final: 0.8376 (ptm) REVERT: FC 42 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7953 (mm-30) REVERT: FD 63 ILE cc_start: 0.9260 (mt) cc_final: 0.9005 (tt) REVERT: FD 93 MET cc_start: 0.9213 (mmm) cc_final: 0.8762 (mmm) REVERT: FD 145 GLU cc_start: 0.8588 (mm-30) cc_final: 0.8311 (pt0) REVERT: FE 70 GLN cc_start: 0.7464 (pm20) cc_final: 0.7035 (pm20) REVERT: FE 120 LYS cc_start: 0.8252 (mmmt) cc_final: 0.8027 (mmtm) REVERT: FF 70 GLN cc_start: 0.8757 (mt0) cc_final: 0.8483 (mp10) REVERT: FF 79 HIS cc_start: 0.6799 (t-90) cc_final: 0.6511 (t-170) REVERT: FF 141 ASP cc_start: 0.8087 (m-30) cc_final: 0.7687 (m-30) REVERT: FG 84 TRP cc_start: 0.9245 (OUTLIER) cc_final: 0.7704 (t60) REVERT: FG 141 ASP cc_start: 0.7474 (p0) cc_final: 0.7147 (p0) REVERT: FG 142 ARG cc_start: 0.8492 (tpp80) cc_final: 0.8199 (tpp80) REVERT: FH 84 TRP cc_start: 0.9341 (OUTLIER) cc_final: 0.7871 (t60) REVERT: FH 93 MET cc_start: 0.8837 (mmm) cc_final: 0.8577 (mmp) REVERT: FI 59 THR cc_start: 0.9568 (m) cc_final: 0.9335 (p) REVERT: FI 93 MET cc_start: 0.8799 (mmm) cc_final: 0.8578 (mmm) REVERT: FJ 82 LYS cc_start: 0.9042 (mptt) cc_final: 0.8764 (mmmt) REVERT: FJ 93 MET cc_start: 0.8740 (mmm) cc_final: 0.8530 (mmm) REVERT: FJ 97 PHE cc_start: 0.9117 (OUTLIER) cc_final: 0.8652 (m-80) REVERT: FJ 114 MET cc_start: 0.8633 (ptt) cc_final: 0.8425 (ptp) REVERT: FJ 135 PHE cc_start: 0.7748 (t80) cc_final: 0.7373 (t80) REVERT: FJ 160 ASP cc_start: 0.8274 (m-30) cc_final: 0.7862 (p0) REVERT: GA 82 LYS cc_start: 0.9321 (mmtt) cc_final: 0.8749 (mmtm) REVERT: GA 135 PHE cc_start: 0.8209 (m-80) cc_final: 0.7927 (m-80) REVERT: GB 42 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7532 (mm-30) REVERT: GB 45 LYS cc_start: 0.8993 (mttm) cc_final: 0.8554 (mmtm) REVERT: GB 53 GLU cc_start: 0.7829 (mt-10) cc_final: 0.7535 (mt-10) REVERT: GB 81 ASN cc_start: 0.5985 (OUTLIER) cc_final: 0.5739 (p0) REVERT: GB 93 MET cc_start: 0.8977 (mmm) cc_final: 0.8551 (mmm) REVERT: GC 42 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7788 (mm-30) REVERT: GC 93 MET cc_start: 0.9176 (mmm) cc_final: 0.8943 (mmt) REVERT: GD 63 ILE cc_start: 0.9232 (mt) cc_final: 0.8979 (tt) REVERT: GD 145 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8230 (pt0) REVERT: GE 120 LYS cc_start: 0.8544 (mmmt) cc_final: 0.8222 (mmtp) REVERT: GF 135 PHE cc_start: 0.8518 (m-80) cc_final: 0.8242 (m-80) REVERT: GF 141 ASP cc_start: 0.8306 (m-30) cc_final: 0.7931 (m-30) REVERT: GF 149 ASP cc_start: 0.8703 (t0) cc_final: 0.8358 (t0) REVERT: GH 84 TRP cc_start: 0.9408 (OUTLIER) cc_final: 0.8288 (t60) REVERT: GI 70 GLN cc_start: 0.8868 (pt0) cc_final: 0.8522 (pt0) REVERT: GI 93 MET cc_start: 0.8945 (mmm) cc_final: 0.8657 (mmm) REVERT: GJ 36 PHE cc_start: 0.7073 (t80) cc_final: 0.6755 (t80) REVERT: GJ 93 MET cc_start: 0.8937 (mmm) cc_final: 0.8568 (mmm) REVERT: GJ 120 LYS cc_start: 0.7608 (mttt) cc_final: 0.7158 (mmtt) REVERT: HA 38 TYR cc_start: 0.7172 (m-80) cc_final: 0.6360 (m-80) REVERT: HA 82 LYS cc_start: 0.9311 (mmtt) cc_final: 0.8947 (mmtm) REVERT: HA 137 HIS cc_start: 0.8297 (p-80) cc_final: 0.7781 (p90) REVERT: HB 45 LYS cc_start: 0.9048 (mtmm) cc_final: 0.8707 (mtmm) REVERT: HB 53 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7446 (mt-10) REVERT: HB 142 ARG cc_start: 0.8460 (ttp80) cc_final: 0.8050 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8545 (mmtm) cc_final: 0.8191 (mmtt) REVERT: HC 93 MET cc_start: 0.9112 (mmm) cc_final: 0.8717 (tpp) REVERT: HD 45 LYS cc_start: 0.9212 (mppt) cc_final: 0.8997 (mtmm) REVERT: HD 63 ILE cc_start: 0.9236 (mt) cc_final: 0.8835 (tt) REVERT: HD 135 PHE cc_start: 0.7880 (t80) cc_final: 0.7590 (t80) REVERT: HE 44 SER cc_start: 0.9510 (m) cc_final: 0.9158 (p) REVERT: HE 45 LYS cc_start: 0.9324 (tttt) cc_final: 0.8867 (mtpp) REVERT: HE 93 MET cc_start: 0.9027 (mmm) cc_final: 0.8600 (mmm) REVERT: HE 95 ASN cc_start: 0.7598 (m-40) cc_final: 0.7341 (m110) REVERT: HE 141 ASP cc_start: 0.7949 (t0) cc_final: 0.7671 (t0) REVERT: HF 70 GLN cc_start: 0.8821 (mt0) cc_final: 0.8484 (mt0) REVERT: HF 93 MET cc_start: 0.9277 (mmm) cc_final: 0.9072 (mmm) REVERT: HF 141 ASP cc_start: 0.8080 (m-30) cc_final: 0.7819 (m-30) REVERT: HF 166 VAL cc_start: 0.9180 (t) cc_final: 0.8943 (m) REVERT: HF 169 SER cc_start: 0.8909 (m) cc_final: 0.8589 (t) REVERT: HG 84 TRP cc_start: 0.9243 (OUTLIER) cc_final: 0.7801 (t60) REVERT: HG 127 ARG cc_start: 0.7926 (ttm110) cc_final: 0.7322 (mpp80) REVERT: HG 179 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9243 (tt) REVERT: HH 84 TRP cc_start: 0.9324 (OUTLIER) cc_final: 0.8058 (t60) REVERT: HH 141 ASP cc_start: 0.8141 (m-30) cc_final: 0.7796 (m-30) REVERT: HI 70 GLN cc_start: 0.8809 (pt0) cc_final: 0.8561 (pt0) REVERT: HI 82 LYS cc_start: 0.8610 (mmtp) cc_final: 0.8318 (mmmm) REVERT: HI 186 ASP cc_start: 0.8265 (m-30) cc_final: 0.7974 (m-30) REVERT: HJ 36 PHE cc_start: 0.7238 (t80) cc_final: 0.6854 (t80) REVERT: HJ 82 LYS cc_start: 0.9107 (mmmt) cc_final: 0.8739 (mptt) REVERT: IA 38 TYR cc_start: 0.7248 (m-80) cc_final: 0.6807 (m-80) REVERT: IA 82 LYS cc_start: 0.9381 (mmtt) cc_final: 0.9045 (mmtm) REVERT: IA 93 MET cc_start: 0.8710 (mmm) cc_final: 0.8471 (mmp) REVERT: IB 45 LYS cc_start: 0.8679 (mtmm) cc_final: 0.8451 (mttp) REVERT: IB 93 MET cc_start: 0.8928 (mmm) cc_final: 0.8664 (mmm) REVERT: IB 137 HIS cc_start: 0.4281 (OUTLIER) cc_final: 0.3707 (t-90) REVERT: IB 149 ASP cc_start: 0.8819 (t0) cc_final: 0.8464 (t0) REVERT: IC 93 MET cc_start: 0.9090 (mmm) cc_final: 0.8810 (mmm) REVERT: ID 45 LYS cc_start: 0.8901 (mttt) cc_final: 0.8636 (mttm) REVERT: ID 72 ILE cc_start: 0.9046 (mt) cc_final: 0.8834 (tt) REVERT: ID 135 PHE cc_start: 0.7812 (t80) cc_final: 0.7405 (t80) REVERT: ID 145 GLU cc_start: 0.8528 (mm-30) cc_final: 0.8151 (pt0) REVERT: IE 42 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8175 (mm-30) REVERT: IF 35 HIS cc_start: 0.7207 (OUTLIER) cc_final: 0.6687 (p-80) REVERT: IF 36 PHE cc_start: 0.8149 (t80) cc_final: 0.7700 (t80) REVERT: IG 82 LYS cc_start: 0.9292 (mmmt) cc_final: 0.8952 (mttt) REVERT: IG 84 TRP cc_start: 0.9298 (OUTLIER) cc_final: 0.7423 (t60) REVERT: IG 127 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7551 (mtm-85) REVERT: IG 160 ASP cc_start: 0.8806 (m-30) cc_final: 0.8454 (m-30) REVERT: IG 169 SER cc_start: 0.9097 (p) cc_final: 0.8735 (t) REVERT: IH 84 TRP cc_start: 0.9302 (OUTLIER) cc_final: 0.8188 (t60) REVERT: IH 149 ASP cc_start: 0.8842 (t70) cc_final: 0.8268 (t0) REVERT: II 66 ASP cc_start: 0.7534 (m-30) cc_final: 0.7256 (t0) REVERT: II 68 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8561 (tt) REVERT: IJ 42 GLU cc_start: 0.9003 (OUTLIER) cc_final: 0.8757 (mm-30) REVERT: IJ 82 LYS cc_start: 0.9096 (mmmt) cc_final: 0.8785 (mmtt) REVERT: IJ 97 PHE cc_start: 0.9174 (OUTLIER) cc_final: 0.8847 (m-80) REVERT: JA 38 TYR cc_start: 0.7499 (m-80) cc_final: 0.7209 (m-80) REVERT: JA 45 LYS cc_start: 0.9142 (mttp) cc_final: 0.8827 (mptt) REVERT: JA 82 LYS cc_start: 0.9263 (mmtt) cc_final: 0.8746 (mmtm) REVERT: JA 128 PHE cc_start: 0.8715 (m-80) cc_final: 0.8362 (m-10) REVERT: JA 135 PHE cc_start: 0.8077 (m-80) cc_final: 0.7717 (m-80) REVERT: JC 45 LYS cc_start: 0.8844 (mptt) cc_final: 0.8609 (mmtp) REVERT: JC 157 ARG cc_start: 0.7343 (OUTLIER) cc_final: 0.7051 (ptm160) REVERT: JD 93 MET cc_start: 0.9223 (tpp) cc_final: 0.8922 (mmt) REVERT: JD 149 ASP cc_start: 0.8395 (t0) cc_final: 0.7876 (t0) REVERT: JE 42 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8333 (mm-30) REVERT: JE 44 SER cc_start: 0.9338 (m) cc_final: 0.9131 (p) REVERT: JE 95 ASN cc_start: 0.8068 (m-40) cc_final: 0.7801 (m110) REVERT: JE 120 LYS cc_start: 0.8173 (mmmt) cc_final: 0.7638 (mtmt) REVERT: JE 141 ASP cc_start: 0.8196 (t0) cc_final: 0.7762 (t0) REVERT: JF 49 ASN cc_start: 0.8025 (m110) cc_final: 0.7762 (m110) REVERT: JF 72 ILE cc_start: 0.9124 (OUTLIER) cc_final: 0.8865 (pt) REVERT: JF 79 HIS cc_start: 0.6632 (OUTLIER) cc_final: 0.5580 (t-90) REVERT: JF 141 ASP cc_start: 0.8185 (m-30) cc_final: 0.7775 (m-30) REVERT: JG 141 ASP cc_start: 0.7689 (p0) cc_final: 0.7238 (p0) REVERT: JG 145 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7572 (mt-10) REVERT: JH 67 THR cc_start: 0.9181 (p) cc_final: 0.8863 (t) REVERT: JH 84 TRP cc_start: 0.9310 (OUTLIER) cc_final: 0.8747 (t60) REVERT: JJ 49 ASN cc_start: 0.8918 (t0) cc_final: 0.8561 (t0) REVERT: JJ 82 LYS cc_start: 0.9099 (mmtm) cc_final: 0.8707 (mmmt) REVERT: JJ 184 ASP cc_start: 0.8225 (t0) cc_final: 0.8012 (t0) REVERT: JJ 186 ASP cc_start: 0.8050 (m-30) cc_final: 0.7802 (m-30) REVERT: KA 38 TYR cc_start: 0.7404 (m-80) cc_final: 0.7134 (m-80) REVERT: KA 82 LYS cc_start: 0.9275 (mmtt) cc_final: 0.8773 (mmtm) REVERT: KA 135 PHE cc_start: 0.8186 (m-80) cc_final: 0.7689 (m-80) REVERT: KB 45 LYS cc_start: 0.8847 (mtpt) cc_final: 0.8486 (mttp) REVERT: KB 53 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7504 (mt-10) REVERT: KB 142 ARG cc_start: 0.8358 (ttp-170) cc_final: 0.8142 (ttt180) REVERT: KB 149 ASP cc_start: 0.8841 (t0) cc_final: 0.8542 (t0) REVERT: KC 82 LYS cc_start: 0.9079 (mmtp) cc_final: 0.8785 (tppt) REVERT: KC 136 ASN cc_start: 0.8352 (m-40) cc_final: 0.8049 (m-40) REVERT: KD 45 LYS cc_start: 0.8783 (mttm) cc_final: 0.8299 (mttm) REVERT: KD 93 MET cc_start: 0.9177 (tpp) cc_final: 0.8424 (mmt) REVERT: KD 135 PHE cc_start: 0.7733 (t80) cc_final: 0.7174 (t80) REVERT: KD 191 ILE cc_start: 0.9356 (mt) cc_final: 0.9033 (tt) REVERT: KE 35 HIS cc_start: 0.7524 (OUTLIER) cc_final: 0.6976 (p-80) REVERT: KE 73 GLU cc_start: 0.8383 (tp30) cc_final: 0.8089 (mt-10) REVERT: KE 120 LYS cc_start: 0.8280 (mmmt) cc_final: 0.7720 (mmtp) REVERT: KE 135 PHE cc_start: 0.8293 (t80) cc_final: 0.8023 (t80) REVERT: KE 141 ASP cc_start: 0.8054 (t0) cc_final: 0.7706 (t0) REVERT: KF 35 HIS cc_start: 0.6795 (OUTLIER) cc_final: 0.6365 (p-80) REVERT: KF 63 ILE cc_start: 0.9357 (mm) cc_final: 0.9001 (tp) REVERT: KF 70 GLN cc_start: 0.8933 (mt0) cc_final: 0.8476 (mt0) REVERT: KF 78 LYS cc_start: 0.7482 (tmtt) cc_final: 0.7115 (tmtt) REVERT: KG 84 TRP cc_start: 0.9295 (OUTLIER) cc_final: 0.7686 (t60) REVERT: KG 127 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7376 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9265 (OUTLIER) cc_final: 0.8511 (t60) REVERT: KI 67 THR cc_start: 0.8557 (p) cc_final: 0.8118 (p) REVERT: KI 69 GLU cc_start: 0.8759 (mp0) cc_final: 0.8423 (mp0) REVERT: KJ 36 PHE cc_start: 0.7248 (t80) cc_final: 0.6906 (t80) REVERT: KJ 53 GLU cc_start: 0.7715 (tm-30) cc_final: 0.7453 (tm-30) REVERT: KJ 82 LYS cc_start: 0.9128 (mmmm) cc_final: 0.8811 (mmmt) REVERT: KJ 93 MET cc_start: 0.8811 (mmm) cc_final: 0.8552 (mmm) REVERT: LA 38 TYR cc_start: 0.7347 (m-80) cc_final: 0.6764 (m-80) REVERT: LA 82 LYS cc_start: 0.9169 (mmtt) cc_final: 0.8662 (mmtm) REVERT: LA 137 HIS cc_start: 0.8422 (p-80) cc_final: 0.7857 (p90) REVERT: LB 82 LYS cc_start: 0.9119 (mttt) cc_final: 0.8669 (mptt) REVERT: LC 45 LYS cc_start: 0.8801 (mptt) cc_final: 0.8373 (mptt) REVERT: LD 63 ILE cc_start: 0.9310 (mt) cc_final: 0.8949 (tt) REVERT: LD 191 ILE cc_start: 0.9282 (mm) cc_final: 0.9078 (tt) REVERT: LE 35 HIS cc_start: 0.6960 (OUTLIER) cc_final: 0.6297 (p-80) REVERT: LE 120 LYS cc_start: 0.8257 (mmmt) cc_final: 0.7993 (mmtp) REVERT: LE 135 PHE cc_start: 0.8431 (t80) cc_final: 0.8148 (t80) REVERT: LE 141 ASP cc_start: 0.8100 (t0) cc_final: 0.7514 (t0) REVERT: LF 70 GLN cc_start: 0.8912 (mt0) cc_final: 0.8540 (mt0) REVERT: LF 72 ILE cc_start: 0.9122 (tp) cc_final: 0.8907 (pt) REVERT: LF 93 MET cc_start: 0.9321 (mmm) cc_final: 0.8939 (mmm) REVERT: LG 84 TRP cc_start: 0.9230 (OUTLIER) cc_final: 0.7914 (t60) REVERT: LH 84 TRP cc_start: 0.9304 (OUTLIER) cc_final: 0.8753 (t60) REVERT: LJ 42 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8531 (mm-30) REVERT: LJ 53 GLU cc_start: 0.7722 (tp30) cc_final: 0.7509 (tm-30) outliers start: 600 outliers final: 458 residues processed: 3066 average time/residue: 1.1629 time to fit residues: 6205.6562 Evaluate side-chains 3090 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 508 poor density : 2582 time to evaluate : 11.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 70 GLN Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 122 THR Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 122 THR Chi-restraints excluded: chain AC residue 141 ASP Chi-restraints excluded: chain AC residue 195 ILE Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 179 LEU Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 133 SER Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 99 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 127 ARG Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AI residue 122 THR Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain AJ residue 122 THR Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BA residue 161 ILE Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BC residue 195 ILE Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 81 ASN Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 45 LYS Chi-restraints excluded: chain BG residue 54 LEU Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 70 GLN Chi-restraints excluded: chain BG residue 99 SER Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 66 ASP Chi-restraints excluded: chain BI residue 82 LYS Chi-restraints excluded: chain BI residue 114 MET Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CA residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 122 THR Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 122 THR Chi-restraints excluded: chain CC residue 133 SER Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CE residue 101 ARG Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 49 ASN Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 72 ILE Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 37 ASP Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 122 THR Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 174 VAL Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 122 THR Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 122 THR Chi-restraints excluded: chain CI residue 169 SER Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 67 THR Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain CJ residue 122 THR Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 66 ASP Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DD residue 184 ASP Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 99 SER Chi-restraints excluded: chain DE residue 101 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 64 THR Chi-restraints excluded: chain DF residue 67 THR Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 67 THR Chi-restraints excluded: chain DG residue 70 GLN Chi-restraints excluded: chain DG residue 84 TRP Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DG residue 127 ARG Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 42 GLU Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 52 LEU Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DI residue 122 THR Chi-restraints excluded: chain DI residue 191 ILE Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain DJ residue 122 THR Chi-restraints excluded: chain EA residue 37 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EB residue 50 LEU Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 133 SER Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EI residue 169 SER Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 67 THR Chi-restraints excluded: chain EJ residue 122 THR Chi-restraints excluded: chain FA residue 37 ASP Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FA residue 151 ILE Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 133 SER Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FC residue 141 ASP Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 179 LEU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 64 THR Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 122 THR Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 51 SER Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FH residue 161 ILE Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FI residue 112 SER Chi-restraints excluded: chain FI residue 122 THR Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 97 PHE Chi-restraints excluded: chain FJ residue 122 THR Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 81 ASN Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 41 SER Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GE residue 67 THR Chi-restraints excluded: chain GE residue 179 LEU Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 49 ASN Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 64 THR Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 100 LEU Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 41 SER Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 122 THR Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GH residue 158 GLU Chi-restraints excluded: chain GI residue 51 SER Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GI residue 191 ILE Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain GJ residue 122 THR Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 59 THR Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 51 SER Chi-restraints excluded: chain HG residue 64 THR Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 78 LYS Chi-restraints excluded: chain HG residue 84 TRP Chi-restraints excluded: chain HG residue 122 THR Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 44 SER Chi-restraints excluded: chain HH residue 50 LEU Chi-restraints excluded: chain HH residue 70 GLN Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 41 SER Chi-restraints excluded: chain IC residue 122 THR Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 44 SER Chi-restraints excluded: chain IE residue 66 ASP Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 64 THR Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 41 SER Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 70 GLN Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 99 SER Chi-restraints excluded: chain IG residue 122 THR Chi-restraints excluded: chain IG residue 127 ARG Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 51 SER Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 68 LEU Chi-restraints excluded: chain II residue 122 THR Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 51 SER Chi-restraints excluded: chain JC residue 64 THR Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JC residue 157 ARG Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 135 PHE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JF residue 79 HIS Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 33 THR Chi-restraints excluded: chain JI residue 51 SER Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 68 LEU Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain JJ residue 122 THR Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KC residue 195 ILE Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KD residue 182 LYS Chi-restraints excluded: chain KD residue 195 ILE Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 37 ASP Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 122 THR Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 44 SER Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain KJ residue 184 ASP Chi-restraints excluded: chain LA residue 37 ASP Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 73 GLU Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 81 ASN Chi-restraints excluded: chain LB residue 99 SER Chi-restraints excluded: chain LB residue 122 THR Chi-restraints excluded: chain LB residue 169 SER Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 133 SER Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LC residue 182 LYS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LD residue 184 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 66 ASP Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 53 GLU Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LF residue 100 LEU Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 67 THR Chi-restraints excluded: chain LG residue 70 GLN Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 122 THR Chi-restraints excluded: chain LG residue 133 SER Chi-restraints excluded: chain LG residue 174 VAL Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 79 HIS Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 59 THR Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 70 GLN Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 0.8980 chunk 1566 optimal weight: 1.9990 chunk 343 optimal weight: 0.3980 chunk 1021 optimal weight: 3.9990 chunk 429 optimal weight: 0.9980 chunk 1741 optimal weight: 0.7980 chunk 1445 optimal weight: 0.9990 chunk 806 optimal weight: 8.9990 chunk 144 optimal weight: 7.9990 chunk 576 optimal weight: 2.9990 chunk 914 optimal weight: 8.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 35 HIS AC 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS ** BE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 70 GLN BJ 79 HIS CE 70 GLN CH 49 ASN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DC 35 HIS DC 81 ASN DJ 79 HIS EC 35 HIS EG 70 GLN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FG 70 GLN FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS GE 70 GLN ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GH 70 GLN GJ 79 HIS HA 35 HIS HB 95 ASN HD 49 ASN ** HE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HI 137 HIS HJ 79 HIS IB 95 ASN IE 70 GLN ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 79 HIS IH 70 GLN IJ 79 HIS JA 35 HIS JC 35 HIS JE 137 HIS JF 136 ASN JH 49 ASN JJ 79 HIS ** KE 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KI 70 GLN KJ 79 HIS LE 137 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8400 moved from start: 0.3830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 143472 Z= 0.149 Angle : 0.488 11.965 193512 Z= 0.257 Chirality : 0.043 0.204 22428 Planarity : 0.003 0.048 24852 Dihedral : 4.305 69.673 20017 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 3.44 % Allowed : 17.22 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.27 (0.07), residues: 18060 helix: 2.62 (0.05), residues: 9576 sheet: 0.16 (0.08), residues: 4308 loop : 0.47 (0.10), residues: 4176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPDA 84 HIS 0.030 0.001 HISJF 79 PHE 0.028 0.001 PHEJE 36 TYR 0.013 0.001 TYRAE 38 ARG 0.011 0.000 ARGLD 142 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3313 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 2815 time to evaluate : 11.944 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.6661 (m-80) cc_final: 0.6182 (m-80) REVERT: AA 82 LYS cc_start: 0.9290 (mmtt) cc_final: 0.8691 (mmtm) REVERT: AA 149 ASP cc_start: 0.8457 (t0) cc_final: 0.8129 (t0) REVERT: AB 149 ASP cc_start: 0.8608 (t0) cc_final: 0.8094 (t0) REVERT: AC 149 ASP cc_start: 0.8520 (t0) cc_final: 0.8124 (t0) REVERT: AD 142 ARG cc_start: 0.8394 (ttm110) cc_final: 0.8128 (ttm110) REVERT: AE 95 ASN cc_start: 0.7482 (m-40) cc_final: 0.6959 (m110) REVERT: AE 149 ASP cc_start: 0.8861 (m-30) cc_final: 0.8550 (m-30) REVERT: AE 186 ASP cc_start: 0.8029 (m-30) cc_final: 0.7784 (m-30) REVERT: AF 49 ASN cc_start: 0.8306 (t0) cc_final: 0.8077 (t0) REVERT: AF 98 LYS cc_start: 0.9392 (ttmm) cc_final: 0.9172 (mtpp) REVERT: AF 100 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8732 (mp) REVERT: AF 135 PHE cc_start: 0.8315 (m-80) cc_final: 0.7924 (m-10) REVERT: AG 66 ASP cc_start: 0.8729 (OUTLIER) cc_final: 0.8507 (m-30) REVERT: AH 42 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7534 (tp30) REVERT: AH 67 THR cc_start: 0.9031 (p) cc_final: 0.8825 (t) REVERT: AH 84 TRP cc_start: 0.9237 (OUTLIER) cc_final: 0.7919 (t60) REVERT: AH 149 ASP cc_start: 0.8541 (t0) cc_final: 0.8121 (t0) REVERT: AI 81 ASN cc_start: 0.8048 (OUTLIER) cc_final: 0.7387 (p0) REVERT: AI 82 LYS cc_start: 0.8844 (mmmm) cc_final: 0.8560 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7059 (t80) cc_final: 0.6589 (t80) REVERT: AJ 82 LYS cc_start: 0.8974 (mmtt) cc_final: 0.8649 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8195 (m-30) cc_final: 0.7893 (t0) REVERT: BA 38 TYR cc_start: 0.7373 (m-80) cc_final: 0.7041 (m-80) REVERT: BA 82 LYS cc_start: 0.9320 (mmtt) cc_final: 0.8932 (mmtm) REVERT: BA 137 HIS cc_start: 0.8360 (p90) cc_final: 0.8024 (p90) REVERT: BB 142 ARG cc_start: 0.8587 (ttp80) cc_final: 0.8261 (ttt180) REVERT: BC 45 LYS cc_start: 0.8825 (mptt) cc_final: 0.8100 (mmtt) REVERT: BC 136 ASN cc_start: 0.8194 (m-40) cc_final: 0.7558 (m-40) REVERT: BC 141 ASP cc_start: 0.8496 (OUTLIER) cc_final: 0.8239 (m-30) REVERT: BD 63 ILE cc_start: 0.9101 (mm) cc_final: 0.8873 (mm) REVERT: BD 135 PHE cc_start: 0.7890 (t80) cc_final: 0.7617 (t80) REVERT: BD 145 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8079 (pt0) REVERT: BE 44 SER cc_start: 0.9478 (m) cc_final: 0.9254 (p) REVERT: BE 93 MET cc_start: 0.8801 (tpp) cc_final: 0.8461 (mmm) REVERT: BE 95 ASN cc_start: 0.7553 (m-40) cc_final: 0.7085 (m110) REVERT: BE 120 LYS cc_start: 0.8141 (mmtm) cc_final: 0.7761 (mmmt) REVERT: BH 84 TRP cc_start: 0.9324 (OUTLIER) cc_final: 0.8825 (t60) REVERT: BI 45 LYS cc_start: 0.8923 (mttt) cc_final: 0.8616 (mtpp) REVERT: BI 82 LYS cc_start: 0.8721 (OUTLIER) cc_final: 0.8303 (mmmm) REVERT: BJ 82 LYS cc_start: 0.9088 (mmtt) cc_final: 0.8784 (mmtt) REVERT: BJ 160 ASP cc_start: 0.8191 (m-30) cc_final: 0.7754 (p0) REVERT: CA 82 LYS cc_start: 0.9213 (mmtt) cc_final: 0.8654 (mmtm) REVERT: CA 93 MET cc_start: 0.8696 (mmm) cc_final: 0.8240 (mmm) REVERT: CA 137 HIS cc_start: 0.8028 (p90) cc_final: 0.7650 (p90) REVERT: CA 149 ASP cc_start: 0.8390 (t0) cc_final: 0.8140 (t0) REVERT: CB 59 THR cc_start: 0.9135 (m) cc_final: 0.8399 (p) REVERT: CB 82 LYS cc_start: 0.8742 (mmmm) cc_final: 0.7910 (mmtt) REVERT: CB 137 HIS cc_start: 0.3484 (OUTLIER) cc_final: 0.3258 (m-70) REVERT: CC 35 HIS cc_start: 0.7964 (m90) cc_final: 0.7542 (m90) REVERT: CE 70 GLN cc_start: 0.7480 (pt0) cc_final: 0.7255 (pm20) REVERT: CE 98 LYS cc_start: 0.8768 (pttp) cc_final: 0.8544 (ptmm) REVERT: CE 141 ASP cc_start: 0.8305 (t0) cc_final: 0.7862 (t0) REVERT: CF 70 GLN cc_start: 0.8723 (mt0) cc_final: 0.8414 (mt0) REVERT: CF 72 ILE cc_start: 0.9132 (OUTLIER) cc_final: 0.8925 (pt) REVERT: CG 142 ARG cc_start: 0.8493 (tpp80) cc_final: 0.8275 (tpp80) REVERT: CH 84 TRP cc_start: 0.9142 (OUTLIER) cc_final: 0.8015 (t60) REVERT: CH 93 MET cc_start: 0.9030 (mmm) cc_final: 0.8651 (mmm) REVERT: CH 186 ASP cc_start: 0.8578 (m-30) cc_final: 0.8358 (m-30) REVERT: CI 70 GLN cc_start: 0.8686 (pt0) cc_final: 0.8271 (pt0) REVERT: CI 81 ASN cc_start: 0.8257 (OUTLIER) cc_final: 0.7726 (p0) REVERT: CI 93 MET cc_start: 0.8931 (mmm) cc_final: 0.8340 (mmm) REVERT: CJ 53 GLU cc_start: 0.7764 (tp30) cc_final: 0.7355 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9093 (t80) cc_final: 0.8824 (t80) REVERT: DA 82 LYS cc_start: 0.9280 (mmtt) cc_final: 0.8815 (mmtm) REVERT: DA 135 PHE cc_start: 0.8071 (m-10) cc_final: 0.7783 (m-80) REVERT: DB 53 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7439 (mt-10) REVERT: DB 93 MET cc_start: 0.8900 (mmm) cc_final: 0.8579 (mmm) REVERT: DB 137 HIS cc_start: 0.4272 (OUTLIER) cc_final: 0.3246 (m-70) REVERT: DB 149 ASP cc_start: 0.8734 (t0) cc_final: 0.8472 (t0) REVERT: DC 45 LYS cc_start: 0.8867 (mptt) cc_final: 0.8505 (mmtt) REVERT: DC 93 MET cc_start: 0.9113 (mmm) cc_final: 0.8598 (mmm) REVERT: DC 136 ASN cc_start: 0.7618 (m-40) cc_final: 0.6896 (m-40) REVERT: DG 84 TRP cc_start: 0.9250 (OUTLIER) cc_final: 0.7300 (t60) REVERT: DG 141 ASP cc_start: 0.7515 (p0) cc_final: 0.6873 (p0) REVERT: DG 145 GLU cc_start: 0.7392 (mt-10) cc_final: 0.7123 (mt-10) REVERT: DG 160 ASP cc_start: 0.8645 (m-30) cc_final: 0.8279 (m-30) REVERT: DH 84 TRP cc_start: 0.9268 (OUTLIER) cc_final: 0.7992 (t60) REVERT: DH 184 ASP cc_start: 0.7753 (m-30) cc_final: 0.7530 (m-30) REVERT: DI 45 LYS cc_start: 0.8898 (mttt) cc_final: 0.8625 (mtpp) REVERT: DI 52 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9120 (mm) REVERT: DI 66 ASP cc_start: 0.7878 (OUTLIER) cc_final: 0.7384 (t0) REVERT: DI 186 ASP cc_start: 0.8365 (m-30) cc_final: 0.8066 (m-30) REVERT: DJ 82 LYS cc_start: 0.9016 (mmmt) cc_final: 0.8705 (mmtt) REVERT: EA 45 LYS cc_start: 0.9074 (mttp) cc_final: 0.8827 (mmtm) REVERT: EA 63 ILE cc_start: 0.9378 (mt) cc_final: 0.8877 (tt) REVERT: EA 82 LYS cc_start: 0.9269 (mmtt) cc_final: 0.8846 (mmtm) REVERT: EA 114 MET cc_start: 0.8955 (ptm) cc_final: 0.8703 (ptp) REVERT: EA 135 PHE cc_start: 0.7861 (m-80) cc_final: 0.7561 (m-80) REVERT: EA 137 HIS cc_start: 0.8391 (p90) cc_final: 0.8159 (p90) REVERT: EB 145 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7619 (mt-10) REVERT: EB 158 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7960 (tp30) REVERT: EC 45 LYS cc_start: 0.8382 (mmtm) cc_final: 0.7817 (mmtt) REVERT: ED 63 ILE cc_start: 0.9246 (mm) cc_final: 0.8934 (tt) REVERT: ED 135 PHE cc_start: 0.7704 (t80) cc_final: 0.7135 (t80) REVERT: EE 95 ASN cc_start: 0.8228 (m-40) cc_final: 0.7878 (m-40) REVERT: EE 120 LYS cc_start: 0.8449 (mmmt) cc_final: 0.8013 (mmtp) REVERT: EF 67 THR cc_start: 0.7923 (p) cc_final: 0.7690 (t) REVERT: EF 70 GLN cc_start: 0.8964 (mt0) cc_final: 0.8539 (mt0) REVERT: EF 169 SER cc_start: 0.8373 (p) cc_final: 0.8136 (t) REVERT: EH 37 ASP cc_start: 0.8143 (OUTLIER) cc_final: 0.7757 (m-30) REVERT: EH 49 ASN cc_start: 0.8823 (m-40) cc_final: 0.8306 (m-40) REVERT: EH 84 TRP cc_start: 0.9390 (OUTLIER) cc_final: 0.7731 (t60) REVERT: EH 184 ASP cc_start: 0.7913 (m-30) cc_final: 0.7617 (m-30) REVERT: EJ 82 LYS cc_start: 0.9157 (mmmt) cc_final: 0.8815 (mmtt) REVERT: FA 63 ILE cc_start: 0.9419 (mt) cc_final: 0.9040 (tt) REVERT: FA 70 GLN cc_start: 0.7810 (pt0) cc_final: 0.7543 (pt0) REVERT: FA 82 LYS cc_start: 0.9261 (mmtt) cc_final: 0.8705 (mmtm) REVERT: FB 81 ASN cc_start: 0.6425 (OUTLIER) cc_final: 0.5498 (p0) REVERT: FB 114 MET cc_start: 0.8605 (ptp) cc_final: 0.8362 (ptm) REVERT: FB 142 ARG cc_start: 0.8576 (ttt180) cc_final: 0.8323 (ttt180) REVERT: FB 145 GLU cc_start: 0.8870 (tp30) cc_final: 0.8420 (tp30) REVERT: FC 42 GLU cc_start: 0.8229 (mm-30) cc_final: 0.8002 (mm-30) REVERT: FD 63 ILE cc_start: 0.9262 (mt) cc_final: 0.9027 (tt) REVERT: FD 145 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8303 (pt0) REVERT: FE 95 ASN cc_start: 0.7929 (m-40) cc_final: 0.7654 (m110) REVERT: FE 120 LYS cc_start: 0.8157 (mmmt) cc_final: 0.7472 (mmtm) REVERT: FE 127 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7406 (mtm-85) REVERT: FE 141 ASP cc_start: 0.8075 (t0) cc_final: 0.7825 (t70) REVERT: FF 68 LEU cc_start: 0.8562 (mp) cc_final: 0.8346 (tp) REVERT: FF 70 GLN cc_start: 0.8720 (mt0) cc_final: 0.8473 (mp10) REVERT: FF 136 ASN cc_start: 0.8303 (m-40) cc_final: 0.8035 (m-40) REVERT: FF 141 ASP cc_start: 0.8118 (m-30) cc_final: 0.7742 (m-30) REVERT: FG 38 TYR cc_start: 0.8239 (m-10) cc_final: 0.7750 (m-10) REVERT: FG 84 TRP cc_start: 0.9131 (OUTLIER) cc_final: 0.7601 (t60) REVERT: FG 127 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7574 (mtm-85) REVERT: FG 141 ASP cc_start: 0.7446 (p0) cc_final: 0.7172 (p0) REVERT: FG 142 ARG cc_start: 0.8382 (tpp80) cc_final: 0.8107 (tpp80) REVERT: FH 84 TRP cc_start: 0.9326 (OUTLIER) cc_final: 0.7980 (t60) REVERT: FH 93 MET cc_start: 0.8849 (mmm) cc_final: 0.8628 (mmp) REVERT: FI 59 THR cc_start: 0.9543 (m) cc_final: 0.9321 (p) REVERT: FI 93 MET cc_start: 0.8804 (mmm) cc_final: 0.8558 (mmm) REVERT: FJ 36 PHE cc_start: 0.7207 (t80) cc_final: 0.6664 (t80) REVERT: FJ 135 PHE cc_start: 0.7693 (t80) cc_final: 0.7352 (t80) REVERT: FJ 160 ASP cc_start: 0.8243 (m-30) cc_final: 0.7846 (p0) REVERT: GA 45 LYS cc_start: 0.9181 (mmtm) cc_final: 0.8889 (mmtm) REVERT: GA 82 LYS cc_start: 0.9235 (mmtt) cc_final: 0.8676 (mmtm) REVERT: GB 53 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7510 (mt-10) REVERT: GB 93 MET cc_start: 0.9006 (mmm) cc_final: 0.8479 (mmm) REVERT: GB 114 MET cc_start: 0.8600 (ptp) cc_final: 0.8351 (ptp) REVERT: GD 63 ILE cc_start: 0.9198 (mt) cc_final: 0.8978 (tt) REVERT: GD 145 GLU cc_start: 0.8529 (mm-30) cc_final: 0.8287 (pt0) REVERT: GE 93 MET cc_start: 0.9173 (mmm) cc_final: 0.8907 (mmm) REVERT: GE 120 LYS cc_start: 0.8423 (mmmt) cc_final: 0.8131 (mmtp) REVERT: GF 45 LYS cc_start: 0.8758 (tmmt) cc_final: 0.8549 (tmmt) REVERT: GF 135 PHE cc_start: 0.8583 (m-80) cc_final: 0.8322 (m-80) REVERT: GF 141 ASP cc_start: 0.8297 (m-30) cc_final: 0.7918 (m-30) REVERT: GF 161 ILE cc_start: 0.9120 (OUTLIER) cc_final: 0.8867 (mp) REVERT: GG 82 LYS cc_start: 0.9323 (mmtp) cc_final: 0.9082 (mttt) REVERT: GH 84 TRP cc_start: 0.9414 (OUTLIER) cc_final: 0.8247 (t60) REVERT: GI 70 GLN cc_start: 0.8671 (pt0) cc_final: 0.8228 (pt0) REVERT: GI 93 MET cc_start: 0.8935 (mmm) cc_final: 0.8637 (mmm) REVERT: GI 141 ASP cc_start: 0.7549 (m-30) cc_final: 0.7338 (m-30) REVERT: GJ 36 PHE cc_start: 0.6856 (t80) cc_final: 0.6535 (t80) REVERT: GJ 82 LYS cc_start: 0.9110 (mmmm) cc_final: 0.8653 (mmtt) REVERT: GJ 93 MET cc_start: 0.8855 (mmm) cc_final: 0.8457 (mmm) REVERT: GJ 120 LYS cc_start: 0.7583 (mttt) cc_final: 0.7156 (mmtt) REVERT: HA 38 TYR cc_start: 0.7173 (m-80) cc_final: 0.6418 (m-80) REVERT: HA 82 LYS cc_start: 0.9299 (mmtt) cc_final: 0.8920 (mmtm) REVERT: HA 137 HIS cc_start: 0.8325 (p-80) cc_final: 0.7839 (p90) REVERT: HB 45 LYS cc_start: 0.9041 (mtmm) cc_final: 0.8682 (mtmm) REVERT: HB 53 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7407 (mt-10) REVERT: HB 98 LYS cc_start: 0.9179 (mtpp) cc_final: 0.8973 (ttmm) REVERT: HB 142 ARG cc_start: 0.8365 (ttp80) cc_final: 0.7989 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8525 (mmtm) cc_final: 0.8004 (mmtt) REVERT: HC 93 MET cc_start: 0.9129 (mmm) cc_final: 0.8739 (tpp) REVERT: HD 45 LYS cc_start: 0.9188 (mppt) cc_final: 0.8943 (mtpt) REVERT: HD 63 ILE cc_start: 0.9280 (mt) cc_final: 0.8936 (tt) REVERT: HD 135 PHE cc_start: 0.7809 (t80) cc_final: 0.7536 (t80) REVERT: HD 149 ASP cc_start: 0.8464 (t70) cc_final: 0.8014 (t0) REVERT: HE 44 SER cc_start: 0.9488 (m) cc_final: 0.9142 (p) REVERT: HE 45 LYS cc_start: 0.9302 (tttt) cc_final: 0.8840 (mtpp) REVERT: HE 95 ASN cc_start: 0.7568 (m-40) cc_final: 0.7311 (m110) REVERT: HF 38 TYR cc_start: 0.7567 (m-10) cc_final: 0.7356 (m-10) REVERT: HF 70 GLN cc_start: 0.8854 (mt0) cc_final: 0.8530 (mt0) REVERT: HF 136 ASN cc_start: 0.7942 (m-40) cc_final: 0.7528 (m-40) REVERT: HF 141 ASP cc_start: 0.8071 (m-30) cc_final: 0.7808 (m-30) REVERT: HF 166 VAL cc_start: 0.9177 (t) cc_final: 0.8950 (m) REVERT: HF 169 SER cc_start: 0.8788 (m) cc_final: 0.8457 (t) REVERT: HG 127 ARG cc_start: 0.7895 (ttm110) cc_final: 0.7293 (mpp80) REVERT: HG 179 LEU cc_start: 0.9456 (OUTLIER) cc_final: 0.9251 (tt) REVERT: HH 84 TRP cc_start: 0.9324 (OUTLIER) cc_final: 0.8060 (t60) REVERT: HH 93 MET cc_start: 0.9006 (mmm) cc_final: 0.8704 (mmm) REVERT: HH 141 ASP cc_start: 0.8130 (m-30) cc_final: 0.7773 (m-30) REVERT: HJ 36 PHE cc_start: 0.7127 (t80) cc_final: 0.6727 (t80) REVERT: HJ 82 LYS cc_start: 0.9098 (mmmt) cc_final: 0.8853 (mptt) REVERT: IA 38 TYR cc_start: 0.7237 (m-80) cc_final: 0.6762 (m-80) REVERT: IA 82 LYS cc_start: 0.9373 (mmtt) cc_final: 0.8989 (mmtm) REVERT: IA 93 MET cc_start: 0.8636 (mmm) cc_final: 0.8416 (mmp) REVERT: IB 93 MET cc_start: 0.8972 (mmm) cc_final: 0.8702 (mmm) REVERT: IB 137 HIS cc_start: 0.4301 (OUTLIER) cc_final: 0.3684 (t-90) REVERT: IB 149 ASP cc_start: 0.8746 (t0) cc_final: 0.8468 (t0) REVERT: IC 45 LYS cc_start: 0.8631 (mptt) cc_final: 0.8236 (mptt) REVERT: ID 45 LYS cc_start: 0.8891 (mttt) cc_final: 0.8657 (mttp) REVERT: ID 72 ILE cc_start: 0.9032 (mt) cc_final: 0.8825 (tt) REVERT: ID 135 PHE cc_start: 0.7696 (t80) cc_final: 0.7268 (t80) REVERT: ID 145 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8175 (pt0) REVERT: IE 42 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8270 (mm-30) REVERT: IE 95 ASN cc_start: 0.7746 (m-40) cc_final: 0.7524 (m110) REVERT: IF 35 HIS cc_start: 0.7259 (OUTLIER) cc_final: 0.6556 (p-80) REVERT: IF 36 PHE cc_start: 0.7991 (t80) cc_final: 0.7532 (t80) REVERT: IG 82 LYS cc_start: 0.9272 (mmmt) cc_final: 0.8935 (mttt) REVERT: IG 84 TRP cc_start: 0.9267 (OUTLIER) cc_final: 0.7401 (t60) REVERT: IG 127 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.7732 (mtm-85) REVERT: IH 84 TRP cc_start: 0.9291 (OUTLIER) cc_final: 0.8175 (t60) REVERT: IH 149 ASP cc_start: 0.8790 (t70) cc_final: 0.8205 (t0) REVERT: II 66 ASP cc_start: 0.7628 (m-30) cc_final: 0.7312 (t0) REVERT: II 68 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8627 (tt) REVERT: IJ 42 GLU cc_start: 0.9022 (OUTLIER) cc_final: 0.8814 (mm-30) REVERT: IJ 97 PHE cc_start: 0.9128 (OUTLIER) cc_final: 0.8817 (m-80) REVERT: JA 45 LYS cc_start: 0.9121 (mttp) cc_final: 0.8801 (mptt) REVERT: JA 82 LYS cc_start: 0.9261 (mmtt) cc_final: 0.8693 (mmtm) REVERT: JA 128 PHE cc_start: 0.8695 (m-80) cc_final: 0.8321 (m-10) REVERT: JA 135 PHE cc_start: 0.8039 (m-80) cc_final: 0.7688 (m-80) REVERT: JC 45 LYS cc_start: 0.8884 (mptt) cc_final: 0.8574 (mmtp) REVERT: JD 42 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7977 (mm-30) REVERT: JD 149 ASP cc_start: 0.8336 (t0) cc_final: 0.7831 (t0) REVERT: JE 42 GLU cc_start: 0.8547 (mm-30) cc_final: 0.8288 (mm-30) REVERT: JE 95 ASN cc_start: 0.8019 (m-40) cc_final: 0.7737 (m110) REVERT: JE 120 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7686 (mtmt) REVERT: JE 141 ASP cc_start: 0.8209 (t0) cc_final: 0.7760 (t0) REVERT: JE 161 ILE cc_start: 0.8802 (OUTLIER) cc_final: 0.8574 (mt) REVERT: JF 49 ASN cc_start: 0.7999 (m110) cc_final: 0.7714 (m110) REVERT: JF 52 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8655 (mm) REVERT: JF 72 ILE cc_start: 0.9077 (OUTLIER) cc_final: 0.8810 (pt) REVERT: JF 141 ASP cc_start: 0.8154 (m-30) cc_final: 0.7856 (m-30) REVERT: JG 38 TYR cc_start: 0.8187 (m-10) cc_final: 0.7977 (m-10) REVERT: JG 141 ASP cc_start: 0.7612 (p0) cc_final: 0.7139 (p0) REVERT: JG 145 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7491 (mt-10) REVERT: JH 67 THR cc_start: 0.9167 (p) cc_final: 0.8861 (t) REVERT: JH 84 TRP cc_start: 0.9270 (OUTLIER) cc_final: 0.8668 (t60) REVERT: JH 149 ASP cc_start: 0.8628 (t70) cc_final: 0.8313 (t0) REVERT: JI 98 LYS cc_start: 0.8855 (ttmt) cc_final: 0.8628 (mtmt) REVERT: JJ 186 ASP cc_start: 0.8057 (m-30) cc_final: 0.7772 (m-30) REVERT: KA 38 TYR cc_start: 0.7133 (m-80) cc_final: 0.6881 (m-80) REVERT: KA 82 LYS cc_start: 0.9228 (mmtt) cc_final: 0.8709 (mmtm) REVERT: KA 135 PHE cc_start: 0.8094 (m-80) cc_final: 0.7576 (m-80) REVERT: KB 45 LYS cc_start: 0.8865 (mtpt) cc_final: 0.8621 (mttp) REVERT: KB 53 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7416 (mt-10) REVERT: KB 149 ASP cc_start: 0.8798 (t0) cc_final: 0.8499 (t0) REVERT: KC 82 LYS cc_start: 0.9035 (mmtp) cc_final: 0.8732 (tppt) REVERT: KC 136 ASN cc_start: 0.8208 (m-40) cc_final: 0.7891 (m-40) REVERT: KD 45 LYS cc_start: 0.8772 (mttm) cc_final: 0.8270 (mttm) REVERT: KD 93 MET cc_start: 0.9168 (tpp) cc_final: 0.8620 (mmt) REVERT: KD 135 PHE cc_start: 0.7717 (t80) cc_final: 0.7503 (t80) REVERT: KD 191 ILE cc_start: 0.9338 (mt) cc_final: 0.9044 (tt) REVERT: KE 35 HIS cc_start: 0.7442 (OUTLIER) cc_final: 0.6919 (p-80) REVERT: KE 73 GLU cc_start: 0.8358 (tp30) cc_final: 0.8099 (mt-10) REVERT: KE 135 PHE cc_start: 0.8281 (t80) cc_final: 0.8029 (t80) REVERT: KE 141 ASP cc_start: 0.8053 (t0) cc_final: 0.7796 (t0) REVERT: KF 35 HIS cc_start: 0.6921 (OUTLIER) cc_final: 0.6379 (p-80) REVERT: KF 63 ILE cc_start: 0.9326 (mm) cc_final: 0.8929 (tp) REVERT: KF 68 LEU cc_start: 0.8550 (mp) cc_final: 0.8345 (tt) REVERT: KF 70 GLN cc_start: 0.8937 (mt0) cc_final: 0.8545 (mt0) REVERT: KG 84 TRP cc_start: 0.9262 (OUTLIER) cc_final: 0.7666 (t60) REVERT: KG 127 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.7343 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9262 (OUTLIER) cc_final: 0.8530 (t60) REVERT: KI 67 THR cc_start: 0.8372 (p) cc_final: 0.8101 (p) REVERT: KI 68 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8864 (tt) REVERT: KI 69 GLU cc_start: 0.8752 (mp0) cc_final: 0.8391 (mp0) REVERT: KJ 53 GLU cc_start: 0.7703 (tm-30) cc_final: 0.7344 (tm-30) REVERT: KJ 82 LYS cc_start: 0.9096 (mmmm) cc_final: 0.8838 (mmmt) REVERT: KJ 93 MET cc_start: 0.8781 (mmm) cc_final: 0.8475 (mmm) REVERT: LA 38 TYR cc_start: 0.7179 (m-80) cc_final: 0.6640 (m-80) REVERT: LA 45 LYS cc_start: 0.9250 (mptt) cc_final: 0.8832 (mmtm) REVERT: LA 82 LYS cc_start: 0.9187 (mmtt) cc_final: 0.8648 (mmtm) REVERT: LA 137 HIS cc_start: 0.8405 (p-80) cc_final: 0.8091 (p90) REVERT: LB 45 LYS cc_start: 0.8654 (mtmm) cc_final: 0.8288 (mmtm) REVERT: LB 82 LYS cc_start: 0.9069 (mttt) cc_final: 0.8590 (mptt) REVERT: LB 137 HIS cc_start: 0.3610 (OUTLIER) cc_final: 0.3173 (m-70) REVERT: LC 45 LYS cc_start: 0.8836 (mptt) cc_final: 0.8402 (mptt) REVERT: LD 63 ILE cc_start: 0.9292 (mt) cc_final: 0.8956 (tt) REVERT: LD 118 GLU cc_start: 0.7661 (tt0) cc_final: 0.7372 (tt0) REVERT: LE 35 HIS cc_start: 0.6971 (OUTLIER) cc_final: 0.6313 (p-80) REVERT: LE 101 ARG cc_start: 0.8095 (ttm110) cc_final: 0.7681 (mmt90) REVERT: LE 120 LYS cc_start: 0.8291 (mmmt) cc_final: 0.7981 (mmtp) REVERT: LE 135 PHE cc_start: 0.8395 (t80) cc_final: 0.8184 (t80) REVERT: LE 141 ASP cc_start: 0.7997 (t0) cc_final: 0.7493 (t0) REVERT: LF 70 GLN cc_start: 0.8825 (mt0) cc_final: 0.8416 (mt0) REVERT: LF 93 MET cc_start: 0.9369 (mmm) cc_final: 0.9029 (mmm) REVERT: LG 84 TRP cc_start: 0.9227 (OUTLIER) cc_final: 0.7949 (t60) REVERT: LH 84 TRP cc_start: 0.9276 (OUTLIER) cc_final: 0.8676 (t60) REVERT: LH 92 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7609 (tp30) REVERT: LH 141 ASP cc_start: 0.7766 (m-30) cc_final: 0.7531 (m-30) REVERT: LH 178 GLU cc_start: 0.7464 (mp0) cc_final: 0.7168 (mp0) REVERT: LJ 42 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8423 (mm-30) REVERT: LJ 93 MET cc_start: 0.8813 (tpp) cc_final: 0.8435 (mmm) outliers start: 498 outliers final: 346 residues processed: 3102 average time/residue: 1.1744 time to fit residues: 6337.9272 Evaluate side-chains 3017 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 2620 time to evaluate : 11.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 51 SER Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 127 ARG Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AI residue 122 THR Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BF residue 179 LEU Chi-restraints excluded: chain BG residue 35 HIS Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 45 LYS Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 70 GLN Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 82 LYS Chi-restraints excluded: chain BI residue 114 MET Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 78 LYS Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 137 HIS Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 133 SER Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 72 ILE Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 174 VAL Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 67 THR Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain DA residue 44 SER Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 66 ASP Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DD residue 184 ASP Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DF residue 98 LYS Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 67 THR Chi-restraints excluded: chain DG residue 84 TRP Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 52 LEU Chi-restraints excluded: chain DI residue 59 THR Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain EA residue 37 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 133 SER Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain ED residue 195 ILE Chi-restraints excluded: chain EE residue 35 HIS Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 179 LEU Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 81 ASN Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 66 ASP Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 127 ARG Chi-restraints excluded: chain FE residue 179 LEU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 36 PHE Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 66 ASP Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 50 LEU Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GD residue 184 ASP Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 161 ILE Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 114 MET Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 59 THR Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 45 LYS Chi-restraints excluded: chain HH residue 67 THR Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 66 ASP Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 44 SER Chi-restraints excluded: chain IE residue 66 ASP Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 41 SER Chi-restraints excluded: chain IG residue 51 SER Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 70 GLN Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 127 ARG Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 68 LEU Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 63 ILE Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 145 GLU Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 161 ILE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 52 LEU Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 33 THR Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 68 LEU Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 174 VAL Chi-restraints excluded: chain JJ residue 63 ILE Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 145 GLU Chi-restraints excluded: chain KB residue 157 ARG Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KD residue 195 ILE Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 68 LEU Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain LA residue 37 ASP Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 99 SER Chi-restraints excluded: chain LB residue 137 HIS Chi-restraints excluded: chain LB residue 169 SER Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LD residue 184 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 70 GLN Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 92 GLU Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 37 ASP Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 70 GLN Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 3.9990 chunk 196 optimal weight: 5.9990 chunk 992 optimal weight: 3.9990 chunk 1271 optimal weight: 0.9980 chunk 985 optimal weight: 10.0000 chunk 1466 optimal weight: 1.9990 chunk 972 optimal weight: 5.9990 chunk 1734 optimal weight: 10.0000 chunk 1085 optimal weight: 1.9990 chunk 1057 optimal weight: 2.9990 chunk 800 optimal weight: 0.7980 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AE 35 HIS ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS BA 70 GLN ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BC 70 GLN BJ 79 HIS CH 49 ASN CH 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DB 95 ASN DC 35 HIS ** DG 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 79 HIS EA 35 HIS EC 35 HIS EI 70 GLN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GJ 79 HIS HA 35 HIS HD 49 ASN HE 81 ASN HE 137 HIS HI 70 GLN HI 154 HIS HJ 79 HIS IE 154 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 79 HIS ** IF 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 137 HIS IJ 79 HIS JA 35 HIS JE 137 HIS ** JF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** JH 49 ASN JJ 49 ASN JJ 79 HIS KE 95 ASN KF 49 ASN KI 70 GLN KJ 79 HIS LA 136 ASN ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 137 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8419 moved from start: 0.3945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 143472 Z= 0.200 Angle : 0.511 13.959 193512 Z= 0.269 Chirality : 0.043 0.207 22428 Planarity : 0.003 0.052 24852 Dihedral : 4.297 68.466 20015 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 3.69 % Allowed : 17.43 % Favored : 78.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.26 (0.07), residues: 18060 helix: 2.60 (0.05), residues: 9576 sheet: 0.18 (0.08), residues: 4248 loop : 0.44 (0.10), residues: 4236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPDG 84 HIS 0.007 0.001 HISCF 79 PHE 0.038 0.001 PHEDF 135 TYR 0.023 0.001 TYRDE 38 ARG 0.012 0.000 ARGLD 142 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3198 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 2664 time to evaluate : 11.861 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.6837 (m-80) cc_final: 0.6320 (m-80) REVERT: AA 73 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6560 (tm-30) REVERT: AA 82 LYS cc_start: 0.9301 (mmtt) cc_final: 0.8703 (mmtm) REVERT: AA 149 ASP cc_start: 0.8540 (t0) cc_final: 0.8275 (t0) REVERT: AB 149 ASP cc_start: 0.8649 (t0) cc_final: 0.8128 (t0) REVERT: AC 149 ASP cc_start: 0.8520 (t0) cc_final: 0.8116 (t0) REVERT: AD 42 GLU cc_start: 0.8503 (mm-30) cc_final: 0.7850 (mm-30) REVERT: AE 42 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7917 (tp30) REVERT: AE 95 ASN cc_start: 0.7491 (m-40) cc_final: 0.6959 (m110) REVERT: AE 149 ASP cc_start: 0.8865 (m-30) cc_final: 0.8560 (m-30) REVERT: AE 161 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8596 (mp) REVERT: AE 186 ASP cc_start: 0.8008 (m-30) cc_final: 0.7772 (m-30) REVERT: AF 49 ASN cc_start: 0.8363 (t0) cc_final: 0.8114 (t0) REVERT: AF 98 LYS cc_start: 0.9380 (ttmm) cc_final: 0.9165 (mtpp) REVERT: AF 100 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8766 (mp) REVERT: AF 135 PHE cc_start: 0.8347 (m-80) cc_final: 0.7958 (m-10) REVERT: AG 66 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8537 (m-30) REVERT: AH 42 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.7559 (tp30) REVERT: AH 67 THR cc_start: 0.9043 (p) cc_final: 0.8834 (t) REVERT: AH 84 TRP cc_start: 0.9252 (OUTLIER) cc_final: 0.7933 (t60) REVERT: AH 149 ASP cc_start: 0.8673 (t0) cc_final: 0.8271 (t0) REVERT: AI 81 ASN cc_start: 0.8048 (OUTLIER) cc_final: 0.7369 (p0) REVERT: AI 82 LYS cc_start: 0.8866 (mmmm) cc_final: 0.8566 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7103 (t80) cc_final: 0.6673 (t80) REVERT: AJ 82 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8678 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8230 (m-30) cc_final: 0.7909 (t0) REVERT: BA 38 TYR cc_start: 0.7414 (m-80) cc_final: 0.7081 (m-80) REVERT: BA 82 LYS cc_start: 0.9352 (mmtt) cc_final: 0.8950 (mmtm) REVERT: BA 137 HIS cc_start: 0.8359 (p90) cc_final: 0.8002 (p90) REVERT: BC 45 LYS cc_start: 0.8571 (mptt) cc_final: 0.8307 (mmtm) REVERT: BC 136 ASN cc_start: 0.8230 (m-40) cc_final: 0.7635 (m-40) REVERT: BC 141 ASP cc_start: 0.8514 (OUTLIER) cc_final: 0.8245 (m-30) REVERT: BD 135 PHE cc_start: 0.7849 (t80) cc_final: 0.7571 (t80) REVERT: BD 145 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8120 (pt0) REVERT: BE 93 MET cc_start: 0.8789 (tpp) cc_final: 0.8464 (mmm) REVERT: BE 95 ASN cc_start: 0.7724 (m-40) cc_final: 0.7233 (m110) REVERT: BE 120 LYS cc_start: 0.8159 (mmtm) cc_final: 0.7766 (mmmt) REVERT: BG 179 LEU cc_start: 0.9578 (OUTLIER) cc_final: 0.9373 (tt) REVERT: BH 84 TRP cc_start: 0.9331 (OUTLIER) cc_final: 0.8902 (t60) REVERT: BI 45 LYS cc_start: 0.8934 (mttt) cc_final: 0.8572 (mtpp) REVERT: BI 82 LYS cc_start: 0.8766 (mmtm) cc_final: 0.8349 (mmmm) REVERT: BJ 133 SER cc_start: 0.9289 (OUTLIER) cc_final: 0.9070 (p) REVERT: CA 82 LYS cc_start: 0.9217 (mmtt) cc_final: 0.8657 (mmtm) REVERT: CA 137 HIS cc_start: 0.8104 (p90) cc_final: 0.7712 (p90) REVERT: CA 149 ASP cc_start: 0.8387 (t0) cc_final: 0.8139 (t0) REVERT: CB 59 THR cc_start: 0.9189 (m) cc_final: 0.8478 (p) REVERT: CB 137 HIS cc_start: 0.4085 (OUTLIER) cc_final: 0.3864 (m-70) REVERT: CB 149 ASP cc_start: 0.8771 (t0) cc_final: 0.8203 (t0) REVERT: CC 35 HIS cc_start: 0.7989 (m90) cc_final: 0.7610 (m90) REVERT: CD 45 LYS cc_start: 0.8662 (mttm) cc_final: 0.8303 (mttm) REVERT: CD 82 LYS cc_start: 0.9232 (mmmt) cc_final: 0.8835 (mptt) REVERT: CE 141 ASP cc_start: 0.8314 (t0) cc_final: 0.7872 (t0) REVERT: CF 70 GLN cc_start: 0.8757 (mt0) cc_final: 0.8407 (mt0) REVERT: CF 72 ILE cc_start: 0.9107 (OUTLIER) cc_final: 0.8900 (pt) REVERT: CG 142 ARG cc_start: 0.8529 (tpp80) cc_final: 0.8302 (tpp80) REVERT: CH 84 TRP cc_start: 0.9174 (OUTLIER) cc_final: 0.8047 (t60) REVERT: CH 93 MET cc_start: 0.8951 (mmm) cc_final: 0.8503 (mmm) REVERT: CH 186 ASP cc_start: 0.8577 (m-30) cc_final: 0.8366 (m-30) REVERT: CH 196 ARG cc_start: 0.7804 (OUTLIER) cc_final: 0.7129 (mtt-85) REVERT: CI 81 ASN cc_start: 0.8235 (OUTLIER) cc_final: 0.7585 (p0) REVERT: CJ 53 GLU cc_start: 0.7781 (tp30) cc_final: 0.7381 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9101 (t80) cc_final: 0.8847 (t80) REVERT: DA 82 LYS cc_start: 0.9287 (mmtt) cc_final: 0.8819 (mmtm) REVERT: DA 135 PHE cc_start: 0.8109 (m-10) cc_final: 0.7823 (m-80) REVERT: DB 93 MET cc_start: 0.8843 (mmm) cc_final: 0.8491 (mmm) REVERT: DB 137 HIS cc_start: 0.4158 (OUTLIER) cc_final: 0.3481 (m-70) REVERT: DB 149 ASP cc_start: 0.8759 (t0) cc_final: 0.8476 (t0) REVERT: DC 45 LYS cc_start: 0.8874 (mptt) cc_final: 0.8531 (mmtt) REVERT: DC 93 MET cc_start: 0.9106 (mmm) cc_final: 0.8594 (mmm) REVERT: DC 136 ASN cc_start: 0.7686 (m-40) cc_final: 0.6958 (m-40) REVERT: DD 63 ILE cc_start: 0.9249 (mt) cc_final: 0.9003 (tt) REVERT: DF 88 LEU cc_start: 0.8654 (pp) cc_final: 0.8439 (pp) REVERT: DG 141 ASP cc_start: 0.7582 (p0) cc_final: 0.6932 (p0) REVERT: DG 145 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7238 (mt-10) REVERT: DG 160 ASP cc_start: 0.8686 (m-30) cc_final: 0.8315 (m-30) REVERT: DH 84 TRP cc_start: 0.9316 (OUTLIER) cc_final: 0.7997 (t60) REVERT: DI 45 LYS cc_start: 0.8909 (mttt) cc_final: 0.8625 (mtpp) REVERT: DI 52 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9066 (mm) REVERT: DI 66 ASP cc_start: 0.7891 (OUTLIER) cc_final: 0.7453 (t0) REVERT: DI 186 ASP cc_start: 0.8375 (m-30) cc_final: 0.8076 (m-30) REVERT: DJ 160 ASP cc_start: 0.8464 (m-30) cc_final: 0.8130 (p0) REVERT: EA 45 LYS cc_start: 0.9077 (mttp) cc_final: 0.8849 (mmtm) REVERT: EA 63 ILE cc_start: 0.9300 (mt) cc_final: 0.8823 (tt) REVERT: EA 82 LYS cc_start: 0.9274 (mmtt) cc_final: 0.8856 (mmtm) REVERT: EA 114 MET cc_start: 0.8943 (ptm) cc_final: 0.8707 (ptp) REVERT: EA 135 PHE cc_start: 0.7921 (m-80) cc_final: 0.7665 (m-80) REVERT: EA 137 HIS cc_start: 0.8415 (p90) cc_final: 0.8212 (p90) REVERT: EB 45 LYS cc_start: 0.8926 (mtmm) cc_final: 0.8367 (mmtm) REVERT: EB 137 HIS cc_start: 0.4795 (OUTLIER) cc_final: 0.4349 (m-70) REVERT: EB 158 GLU cc_start: 0.8292 (mm-30) cc_final: 0.8005 (tp30) REVERT: EC 45 LYS cc_start: 0.8393 (mmtm) cc_final: 0.7778 (mmtt) REVERT: ED 42 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7285 (mm-30) REVERT: ED 63 ILE cc_start: 0.9260 (mm) cc_final: 0.8955 (tt) REVERT: ED 135 PHE cc_start: 0.7711 (t80) cc_final: 0.7128 (t80) REVERT: EE 95 ASN cc_start: 0.8246 (m-40) cc_final: 0.7894 (m110) REVERT: EE 120 LYS cc_start: 0.8434 (mmmt) cc_final: 0.8068 (mmtp) REVERT: EF 67 THR cc_start: 0.7892 (p) cc_final: 0.7020 (t) REVERT: EF 70 GLN cc_start: 0.9003 (mt0) cc_final: 0.7882 (mt0) REVERT: EF 135 PHE cc_start: 0.8442 (m-80) cc_final: 0.8084 (m-80) REVERT: EF 169 SER cc_start: 0.8423 (p) cc_final: 0.8214 (t) REVERT: EH 37 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7835 (m-30) REVERT: EH 49 ASN cc_start: 0.8819 (m-40) cc_final: 0.8389 (m-40) REVERT: EH 84 TRP cc_start: 0.9327 (OUTLIER) cc_final: 0.7716 (t60) REVERT: EH 93 MET cc_start: 0.9054 (mmm) cc_final: 0.8727 (mmm) REVERT: EJ 82 LYS cc_start: 0.9154 (mmmt) cc_final: 0.8798 (mmtt) REVERT: FA 63 ILE cc_start: 0.9425 (mt) cc_final: 0.9035 (tt) REVERT: FA 70 GLN cc_start: 0.7815 (pt0) cc_final: 0.7541 (pt0) REVERT: FA 82 LYS cc_start: 0.9256 (mmtt) cc_final: 0.8698 (mmtm) REVERT: FB 114 MET cc_start: 0.8633 (ptp) cc_final: 0.8404 (ptm) REVERT: FB 145 GLU cc_start: 0.8904 (tp30) cc_final: 0.8451 (tp30) REVERT: FC 42 GLU cc_start: 0.8240 (mm-30) cc_final: 0.8003 (mm-30) REVERT: FD 63 ILE cc_start: 0.9281 (mt) cc_final: 0.9053 (tt) REVERT: FD 145 GLU cc_start: 0.8585 (mm-30) cc_final: 0.8310 (pt0) REVERT: FE 127 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7463 (mtm-85) REVERT: FF 52 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8545 (mm) REVERT: FF 68 LEU cc_start: 0.8557 (mp) cc_final: 0.8343 (tp) REVERT: FF 70 GLN cc_start: 0.8765 (mt0) cc_final: 0.8493 (mp10) REVERT: FF 136 ASN cc_start: 0.8355 (m-40) cc_final: 0.8015 (m110) REVERT: FF 141 ASP cc_start: 0.8130 (m-30) cc_final: 0.7753 (m-30) REVERT: FG 84 TRP cc_start: 0.9240 (OUTLIER) cc_final: 0.7697 (t60) REVERT: FG 141 ASP cc_start: 0.7465 (p0) cc_final: 0.7141 (p0) REVERT: FG 142 ARG cc_start: 0.8433 (tpp80) cc_final: 0.8147 (tpp80) REVERT: FH 42 GLU cc_start: 0.7680 (tp30) cc_final: 0.7434 (tp30) REVERT: FH 84 TRP cc_start: 0.9345 (OUTLIER) cc_final: 0.8067 (t60) REVERT: FI 59 THR cc_start: 0.9565 (m) cc_final: 0.9335 (p) REVERT: FI 93 MET cc_start: 0.8786 (mmm) cc_final: 0.8571 (mmm) REVERT: FJ 36 PHE cc_start: 0.7251 (t80) cc_final: 0.6710 (t80) REVERT: FJ 82 LYS cc_start: 0.8993 (mptt) cc_final: 0.8783 (mmmt) REVERT: FJ 97 PHE cc_start: 0.9102 (OUTLIER) cc_final: 0.8637 (m-80) REVERT: FJ 135 PHE cc_start: 0.7730 (t80) cc_final: 0.7394 (t80) REVERT: GA 82 LYS cc_start: 0.9241 (mmtt) cc_final: 0.8678 (mmtm) REVERT: GB 45 LYS cc_start: 0.8835 (mttm) cc_final: 0.8572 (mtmm) REVERT: GB 53 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7534 (mt-10) REVERT: GB 93 MET cc_start: 0.8983 (mmm) cc_final: 0.8539 (mmm) REVERT: GB 114 MET cc_start: 0.8613 (ptp) cc_final: 0.8367 (ptp) REVERT: GC 93 MET cc_start: 0.9012 (mmm) cc_final: 0.8641 (mmm) REVERT: GD 45 LYS cc_start: 0.9043 (mttm) cc_final: 0.8345 (mttp) REVERT: GD 63 ILE cc_start: 0.9208 (mt) cc_final: 0.9001 (tt) REVERT: GD 145 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8291 (pt0) REVERT: GE 93 MET cc_start: 0.9170 (mmm) cc_final: 0.8850 (mmm) REVERT: GE 120 LYS cc_start: 0.8406 (mmmt) cc_final: 0.8142 (mmtp) REVERT: GF 135 PHE cc_start: 0.8534 (m-80) cc_final: 0.8263 (m-80) REVERT: GF 141 ASP cc_start: 0.8310 (m-30) cc_final: 0.7932 (m-30) REVERT: GF 149 ASP cc_start: 0.8703 (t0) cc_final: 0.8446 (t0) REVERT: GF 161 ILE cc_start: 0.9162 (OUTLIER) cc_final: 0.8903 (mp) REVERT: GG 82 LYS cc_start: 0.9335 (mmtp) cc_final: 0.9105 (mttt) REVERT: GH 84 TRP cc_start: 0.9431 (OUTLIER) cc_final: 0.8295 (t60) REVERT: GI 70 GLN cc_start: 0.8681 (pt0) cc_final: 0.8230 (pt0) REVERT: GI 93 MET cc_start: 0.8936 (mmm) cc_final: 0.8636 (mmm) REVERT: GJ 36 PHE cc_start: 0.6812 (t80) cc_final: 0.6506 (t80) REVERT: GJ 82 LYS cc_start: 0.9085 (mmmm) cc_final: 0.8681 (mmtt) REVERT: GJ 93 MET cc_start: 0.8926 (mmm) cc_final: 0.8550 (mmm) REVERT: GJ 120 LYS cc_start: 0.7620 (mttt) cc_final: 0.7160 (mmtt) REVERT: HA 38 TYR cc_start: 0.7368 (m-80) cc_final: 0.6598 (m-80) REVERT: HA 82 LYS cc_start: 0.9304 (mmtt) cc_final: 0.8934 (mmtm) REVERT: HA 137 HIS cc_start: 0.8238 (p-80) cc_final: 0.7888 (p90) REVERT: HA 186 ASP cc_start: 0.8251 (m-30) cc_final: 0.7798 (m-30) REVERT: HB 45 LYS cc_start: 0.9045 (mtmm) cc_final: 0.8705 (mtmm) REVERT: HB 53 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7418 (mt-10) REVERT: HB 98 LYS cc_start: 0.9190 (mtpp) cc_final: 0.8987 (ttmm) REVERT: HB 142 ARG cc_start: 0.8378 (ttp80) cc_final: 0.7997 (ttp-170) REVERT: HC 45 LYS cc_start: 0.8520 (mmtm) cc_final: 0.8176 (mmtt) REVERT: HC 93 MET cc_start: 0.9118 (mmm) cc_final: 0.8750 (tpp) REVERT: HD 45 LYS cc_start: 0.9204 (OUTLIER) cc_final: 0.8966 (mtmm) REVERT: HD 63 ILE cc_start: 0.9290 (mt) cc_final: 0.8949 (tt) REVERT: HD 135 PHE cc_start: 0.7827 (t80) cc_final: 0.7545 (t80) REVERT: HD 149 ASP cc_start: 0.8477 (t70) cc_final: 0.8032 (t0) REVERT: HE 44 SER cc_start: 0.9490 (m) cc_final: 0.9149 (p) REVERT: HE 45 LYS cc_start: 0.9306 (tttt) cc_final: 0.8861 (mtpp) REVERT: HE 95 ASN cc_start: 0.7602 (m-40) cc_final: 0.7354 (m110) REVERT: HF 70 GLN cc_start: 0.8843 (mt0) cc_final: 0.8486 (mt0) REVERT: HF 141 ASP cc_start: 0.8077 (m-30) cc_final: 0.7812 (m-30) REVERT: HF 169 SER cc_start: 0.8827 (m) cc_final: 0.8499 (t) REVERT: HG 84 TRP cc_start: 0.9220 (OUTLIER) cc_final: 0.7611 (t60) REVERT: HG 127 ARG cc_start: 0.8002 (ttm110) cc_final: 0.7392 (mpp80) REVERT: HG 179 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9240 (tt) REVERT: HH 84 TRP cc_start: 0.9334 (OUTLIER) cc_final: 0.8111 (t60) REVERT: HJ 36 PHE cc_start: 0.7140 (t80) cc_final: 0.6718 (t80) REVERT: HJ 82 LYS cc_start: 0.9142 (mmmt) cc_final: 0.8847 (mptt) REVERT: IA 38 TYR cc_start: 0.7511 (m-80) cc_final: 0.6910 (m-80) REVERT: IA 82 LYS cc_start: 0.9378 (mmtt) cc_final: 0.9032 (mmtm) REVERT: IA 93 MET cc_start: 0.8632 (mmm) cc_final: 0.8391 (mmp) REVERT: IB 93 MET cc_start: 0.8925 (mmm) cc_final: 0.8622 (mmm) REVERT: IB 137 HIS cc_start: 0.4119 (OUTLIER) cc_final: 0.3576 (t-90) REVERT: IB 149 ASP cc_start: 0.8776 (t0) cc_final: 0.8492 (t0) REVERT: IC 45 LYS cc_start: 0.8526 (mptt) cc_final: 0.8065 (mptt) REVERT: ID 45 LYS cc_start: 0.8898 (mttt) cc_final: 0.8661 (mttp) REVERT: ID 72 ILE cc_start: 0.9036 (mt) cc_final: 0.8810 (tt) REVERT: ID 135 PHE cc_start: 0.7714 (t80) cc_final: 0.7286 (t80) REVERT: ID 145 GLU cc_start: 0.8510 (mm-30) cc_final: 0.8209 (pt0) REVERT: IE 42 GLU cc_start: 0.8580 (mm-30) cc_final: 0.8282 (mm-30) REVERT: IE 95 ASN cc_start: 0.7757 (m-40) cc_final: 0.7551 (m110) REVERT: IF 35 HIS cc_start: 0.7158 (OUTLIER) cc_final: 0.6518 (p-80) REVERT: IF 36 PHE cc_start: 0.8083 (t80) cc_final: 0.7608 (t80) REVERT: IG 82 LYS cc_start: 0.9279 (mmmt) cc_final: 0.8949 (mttt) REVERT: IG 84 TRP cc_start: 0.9283 (OUTLIER) cc_final: 0.7408 (t60) REVERT: IG 127 ARG cc_start: 0.8072 (OUTLIER) cc_final: 0.7747 (mtm-85) REVERT: IH 84 TRP cc_start: 0.9288 (OUTLIER) cc_final: 0.8212 (t60) REVERT: IH 149 ASP cc_start: 0.8808 (t70) cc_final: 0.8206 (t0) REVERT: II 66 ASP cc_start: 0.7844 (OUTLIER) cc_final: 0.7550 (t0) REVERT: II 68 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8641 (tt) REVERT: IJ 42 GLU cc_start: 0.8992 (OUTLIER) cc_final: 0.8758 (mm-30) REVERT: IJ 97 PHE cc_start: 0.9135 (OUTLIER) cc_final: 0.8803 (m-80) REVERT: JA 45 LYS cc_start: 0.9127 (mttp) cc_final: 0.8795 (mptt) REVERT: JA 82 LYS cc_start: 0.9264 (mmtt) cc_final: 0.8700 (mmtm) REVERT: JA 128 PHE cc_start: 0.8701 (m-80) cc_final: 0.8324 (m-10) REVERT: JA 135 PHE cc_start: 0.8073 (m-80) cc_final: 0.7749 (m-80) REVERT: JC 45 LYS cc_start: 0.8847 (mptt) cc_final: 0.8573 (mmtp) REVERT: JD 149 ASP cc_start: 0.8338 (t0) cc_final: 0.7842 (t0) REVERT: JE 42 GLU cc_start: 0.8594 (mm-30) cc_final: 0.8287 (mm-30) REVERT: JE 95 ASN cc_start: 0.8037 (m-40) cc_final: 0.7748 (m110) REVERT: JE 120 LYS cc_start: 0.8203 (mmmt) cc_final: 0.7675 (mtmt) REVERT: JE 141 ASP cc_start: 0.8227 (t0) cc_final: 0.7768 (t0) REVERT: JF 52 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8637 (mm) REVERT: JF 72 ILE cc_start: 0.9080 (OUTLIER) cc_final: 0.8847 (pt) REVERT: JF 141 ASP cc_start: 0.8164 (m-30) cc_final: 0.7860 (m-30) REVERT: JG 141 ASP cc_start: 0.7644 (p0) cc_final: 0.7172 (p0) REVERT: JH 67 THR cc_start: 0.9188 (p) cc_final: 0.8874 (t) REVERT: JH 84 TRP cc_start: 0.9307 (OUTLIER) cc_final: 0.8730 (t60) REVERT: JH 149 ASP cc_start: 0.8674 (t70) cc_final: 0.8355 (t0) REVERT: JI 98 LYS cc_start: 0.8875 (ttmt) cc_final: 0.8639 (mtmt) REVERT: JJ 49 ASN cc_start: 0.8874 (t0) cc_final: 0.8553 (t0) REVERT: JJ 82 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8702 (mmtt) REVERT: JJ 186 ASP cc_start: 0.8005 (m-30) cc_final: 0.7743 (m-30) REVERT: KA 38 TYR cc_start: 0.7116 (m-80) cc_final: 0.6914 (m-80) REVERT: KA 82 LYS cc_start: 0.9233 (mmtt) cc_final: 0.8725 (mmtm) REVERT: KA 135 PHE cc_start: 0.8106 (m-80) cc_final: 0.7588 (m-80) REVERT: KB 149 ASP cc_start: 0.8843 (t0) cc_final: 0.8572 (t0) REVERT: KC 136 ASN cc_start: 0.8237 (m-40) cc_final: 0.7942 (m-40) REVERT: KD 93 MET cc_start: 0.9164 (tpp) cc_final: 0.8587 (mmt) REVERT: KD 135 PHE cc_start: 0.7726 (t80) cc_final: 0.7184 (t80) REVERT: KD 191 ILE cc_start: 0.9338 (mt) cc_final: 0.9034 (tt) REVERT: KE 35 HIS cc_start: 0.7448 (OUTLIER) cc_final: 0.6912 (p-80) REVERT: KE 73 GLU cc_start: 0.8409 (tp30) cc_final: 0.8082 (mt-10) REVERT: KE 135 PHE cc_start: 0.8279 (t80) cc_final: 0.8010 (t80) REVERT: KE 141 ASP cc_start: 0.8015 (t0) cc_final: 0.7717 (t0) REVERT: KF 35 HIS cc_start: 0.7055 (OUTLIER) cc_final: 0.6511 (p-80) REVERT: KF 63 ILE cc_start: 0.9322 (mm) cc_final: 0.8934 (tp) REVERT: KF 70 GLN cc_start: 0.8998 (mt0) cc_final: 0.8618 (mt0) REVERT: KF 78 LYS cc_start: 0.7403 (tmtt) cc_final: 0.7030 (tmtt) REVERT: KG 84 TRP cc_start: 0.9299 (OUTLIER) cc_final: 0.7727 (t60) REVERT: KG 127 ARG cc_start: 0.7553 (OUTLIER) cc_final: 0.7323 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9279 (OUTLIER) cc_final: 0.8542 (t60) REVERT: KI 67 THR cc_start: 0.8524 (p) cc_final: 0.7805 (p) REVERT: KI 68 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8932 (tt) REVERT: KI 70 GLN cc_start: 0.8784 (pt0) cc_final: 0.7895 (pm20) REVERT: KJ 36 PHE cc_start: 0.7185 (t80) cc_final: 0.6758 (t80) REVERT: KJ 53 GLU cc_start: 0.7735 (tm-30) cc_final: 0.7362 (tm-30) REVERT: KJ 82 LYS cc_start: 0.9085 (mmmm) cc_final: 0.8835 (mmmt) REVERT: KJ 93 MET cc_start: 0.8763 (mmm) cc_final: 0.8535 (mmm) REVERT: LA 38 TYR cc_start: 0.7201 (m-80) cc_final: 0.6656 (m-80) REVERT: LA 45 LYS cc_start: 0.9241 (mptt) cc_final: 0.8942 (mmtp) REVERT: LA 82 LYS cc_start: 0.9162 (mmtt) cc_final: 0.8624 (mmtm) REVERT: LA 137 HIS cc_start: 0.8383 (p-80) cc_final: 0.7941 (p90) REVERT: LB 42 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7401 (mm-30) REVERT: LB 45 LYS cc_start: 0.8711 (mtmm) cc_final: 0.8174 (mttp) REVERT: LB 82 LYS cc_start: 0.8985 (mttt) cc_final: 0.8554 (mptt) REVERT: LC 45 LYS cc_start: 0.8874 (mptt) cc_final: 0.8391 (mptt) REVERT: LD 63 ILE cc_start: 0.9306 (mt) cc_final: 0.8981 (tt) REVERT: LD 118 GLU cc_start: 0.7435 (tt0) cc_final: 0.7125 (tt0) REVERT: LE 120 LYS cc_start: 0.8292 (mmmt) cc_final: 0.7991 (mmtp) REVERT: LE 141 ASP cc_start: 0.8010 (t0) cc_final: 0.7493 (t0) REVERT: LF 70 GLN cc_start: 0.8876 (mt0) cc_final: 0.8453 (mt0) REVERT: LF 93 MET cc_start: 0.9377 (mmm) cc_final: 0.8986 (mmm) REVERT: LG 84 TRP cc_start: 0.9257 (OUTLIER) cc_final: 0.7944 (t60) REVERT: LG 142 ARG cc_start: 0.8363 (tpp80) cc_final: 0.7735 (mpp80) REVERT: LH 84 TRP cc_start: 0.9285 (OUTLIER) cc_final: 0.8742 (t60) REVERT: LH 92 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7645 (tp30) REVERT: LJ 42 GLU cc_start: 0.8817 (mm-30) cc_final: 0.8450 (mm-30) REVERT: LJ 93 MET cc_start: 0.8897 (tpp) cc_final: 0.8629 (tpp) outliers start: 534 outliers final: 399 residues processed: 2983 average time/residue: 1.1606 time to fit residues: 6039.3795 Evaluate side-chains 3025 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 2571 time to evaluate : 11.720 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 63 ILE Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 122 THR Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 122 THR Chi-restraints excluded: chain AC residue 195 ILE Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AE residue 161 ILE Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 51 SER Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 66 ASP Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 99 SER Chi-restraints excluded: chain AG residue 122 THR Chi-restraints excluded: chain AG residue 127 ARG Chi-restraints excluded: chain AG residue 174 VAL Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 70 GLN Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AI residue 122 THR Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 63 ILE Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BC residue 195 ILE Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 81 ASN Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 45 LYS Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 99 SER Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BG residue 179 LEU Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 114 MET Chi-restraints excluded: chain BJ residue 44 SER Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 137 HIS Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 122 THR Chi-restraints excluded: chain CC residue 133 SER Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 49 ASN Chi-restraints excluded: chain CF residue 72 ILE Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 174 VAL Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 131 VAL Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 169 SER Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain DA residue 44 SER Chi-restraints excluded: chain DA residue 67 THR Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 66 ASP Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DD residue 182 LYS Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 49 ASN Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DF residue 98 LYS Chi-restraints excluded: chain DG residue 50 LEU Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 52 LEU Chi-restraints excluded: chain DI residue 59 THR Chi-restraints excluded: chain DI residue 63 ILE Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain DJ residue 122 THR Chi-restraints excluded: chain EA residue 37 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 81 ASN Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 133 SER Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EI residue 70 GLN Chi-restraints excluded: chain EI residue 169 SER Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 97 PHE Chi-restraints excluded: chain FA residue 37 ASP Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 140 VAL Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 133 SER Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 127 ARG Chi-restraints excluded: chain FE residue 179 LEU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 52 LEU Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 133 SER Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 36 PHE Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 97 PHE Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GA residue 133 SER Chi-restraints excluded: chain GB residue 50 LEU Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 66 ASP Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GD residue 184 ASP Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 49 ASN Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 53 GLU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 161 ILE Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 50 LEU Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GH residue 158 GLU Chi-restraints excluded: chain GI residue 51 SER Chi-restraints excluded: chain GI residue 52 LEU Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 45 LYS Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 186 ASP Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 51 SER Chi-restraints excluded: chain HG residue 64 THR Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 84 TRP Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 33 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 45 LYS Chi-restraints excluded: chain HH residue 50 LEU Chi-restraints excluded: chain HH residue 67 THR Chi-restraints excluded: chain HH residue 78 LYS Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 133 SER Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 44 SER Chi-restraints excluded: chain IE residue 66 ASP Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 67 THR Chi-restraints excluded: chain IG residue 70 GLN Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 127 ARG Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 51 SER Chi-restraints excluded: chain II residue 66 ASP Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 68 LEU Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JA residue 145 GLU Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 64 THR Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 52 LEU Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 41 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 68 LEU Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JI residue 174 VAL Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KA residue 145 GLU Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KH residue 37 ASP Chi-restraints excluded: chain KH residue 44 SER Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 68 LEU Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 78 LYS Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 73 GLU Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 99 SER Chi-restraints excluded: chain LC residue 53 GLU Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 133 SER Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 53 GLU Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 133 SER Chi-restraints excluded: chain LG residue 174 VAL Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 92 GLU Chi-restraints excluded: chain LH residue 160 ASP Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 68 LEU Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 59 THR Chi-restraints excluded: chain LJ residue 66 ASP Chi-restraints excluded: chain LJ residue 70 GLN Chi-restraints excluded: chain LJ residue 74 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 4.9990 chunk 692 optimal weight: 5.9990 chunk 1036 optimal weight: 1.9990 chunk 522 optimal weight: 0.9980 chunk 340 optimal weight: 0.9990 chunk 336 optimal weight: 3.9990 chunk 1102 optimal weight: 0.0170 chunk 1181 optimal weight: 10.0000 chunk 857 optimal weight: 0.8980 chunk 161 optimal weight: 8.9990 chunk 1363 optimal weight: 0.9990 overall best weight: 0.7822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 70 GLN AF 79 HIS AH 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS BA 70 GLN ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BG 70 GLN BJ 79 HIS CH 49 ASN CH 70 GLN CI 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DC 35 HIS ** DG 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 79 HIS DJ 136 ASN EA 35 HIS ** EB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EI 70 GLN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GH 70 GLN GJ 79 HIS HA 35 HIS HA 136 ASN HA 137 HIS HC 70 GLN HD 49 ASN HI 70 GLN HJ 79 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IF 79 HIS IH 70 GLN IJ 79 HIS JA 35 HIS JE 137 HIS JE 154 HIS ** JF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** JH 49 ASN JJ 79 HIS KJ 79 HIS LA 35 HIS ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** LC 35 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.4030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 143472 Z= 0.152 Angle : 0.507 12.605 193512 Z= 0.266 Chirality : 0.043 0.204 22428 Planarity : 0.003 0.054 24852 Dihedral : 4.180 70.208 20011 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer: Outliers : 3.33 % Allowed : 18.06 % Favored : 78.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.33 (0.07), residues: 18060 helix: 2.62 (0.05), residues: 9612 sheet: 0.26 (0.08), residues: 4248 loop : 0.49 (0.10), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRPHG 84 HIS 0.008 0.001 HISHA 35 PHE 0.030 0.001 PHEII 36 TYR 0.014 0.001 TYRDE 38 ARG 0.012 0.000 ARGLD 142 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3227 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 482 poor density : 2745 time to evaluate : 11.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.6936 (m-80) cc_final: 0.6430 (m-80) REVERT: AA 73 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6716 (tt0) REVERT: AA 82 LYS cc_start: 0.9202 (mmtt) cc_final: 0.8606 (mmtm) REVERT: AA 149 ASP cc_start: 0.8445 (t0) cc_final: 0.8189 (t0) REVERT: AB 145 GLU cc_start: 0.8871 (tp30) cc_final: 0.8497 (tp30) REVERT: AB 149 ASP cc_start: 0.8601 (t0) cc_final: 0.8068 (t0) REVERT: AD 42 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7748 (mm-30) REVERT: AE 42 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7895 (tp30) REVERT: AE 95 ASN cc_start: 0.7614 (m-40) cc_final: 0.7329 (m110) REVERT: AE 141 ASP cc_start: 0.7866 (t0) cc_final: 0.7477 (t0) REVERT: AE 149 ASP cc_start: 0.8861 (m-30) cc_final: 0.8557 (m-30) REVERT: AE 161 ILE cc_start: 0.8816 (OUTLIER) cc_final: 0.8556 (mp) REVERT: AE 186 ASP cc_start: 0.8038 (m-30) cc_final: 0.7792 (m-30) REVERT: AF 49 ASN cc_start: 0.8353 (t0) cc_final: 0.8125 (t0) REVERT: AF 93 MET cc_start: 0.9364 (mmm) cc_final: 0.8996 (tpt) REVERT: AF 100 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8711 (mp) REVERT: AF 135 PHE cc_start: 0.8322 (m-80) cc_final: 0.7927 (m-10) REVERT: AG 142 ARG cc_start: 0.8242 (tpp80) cc_final: 0.8001 (mpp80) REVERT: AH 42 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7533 (tp30) REVERT: AH 67 THR cc_start: 0.9029 (p) cc_final: 0.8823 (t) REVERT: AH 84 TRP cc_start: 0.9243 (OUTLIER) cc_final: 0.7911 (t60) REVERT: AH 149 ASP cc_start: 0.8530 (t0) cc_final: 0.8125 (t0) REVERT: AI 81 ASN cc_start: 0.7903 (OUTLIER) cc_final: 0.7307 (p0) REVERT: AI 82 LYS cc_start: 0.8819 (mmmm) cc_final: 0.8516 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7061 (t80) cc_final: 0.6644 (t80) REVERT: AJ 45 LYS cc_start: 0.9130 (ttmm) cc_final: 0.8827 (ttmm) REVERT: AJ 82 LYS cc_start: 0.8980 (mmtt) cc_final: 0.8614 (mmtt) REVERT: AJ 140 VAL cc_start: 0.9123 (t) cc_final: 0.8919 (m) REVERT: AJ 141 ASP cc_start: 0.8151 (m-30) cc_final: 0.7891 (t0) REVERT: BA 38 TYR cc_start: 0.7457 (m-80) cc_final: 0.7175 (m-80) REVERT: BA 82 LYS cc_start: 0.9389 (mmtt) cc_final: 0.8950 (mmtm) REVERT: BA 137 HIS cc_start: 0.8351 (p90) cc_final: 0.8097 (p90) REVERT: BB 60 PHE cc_start: 0.8959 (t80) cc_final: 0.8640 (t80) REVERT: BC 42 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8039 (mm-30) REVERT: BC 45 LYS cc_start: 0.8593 (mptt) cc_final: 0.8084 (mmtt) REVERT: BC 136 ASN cc_start: 0.8123 (m-40) cc_final: 0.7450 (m-40) REVERT: BC 141 ASP cc_start: 0.8442 (OUTLIER) cc_final: 0.8192 (m-30) REVERT: BD 135 PHE cc_start: 0.7818 (t80) cc_final: 0.7520 (t80) REVERT: BD 145 GLU cc_start: 0.8533 (mm-30) cc_final: 0.8088 (pt0) REVERT: BE 95 ASN cc_start: 0.7553 (m-40) cc_final: 0.7079 (m110) REVERT: BE 120 LYS cc_start: 0.8132 (mmtm) cc_final: 0.7739 (mmmt) REVERT: BG 93 MET cc_start: 0.9061 (mmm) cc_final: 0.8541 (mmm) REVERT: BG 179 LEU cc_start: 0.9557 (OUTLIER) cc_final: 0.9322 (tt) REVERT: BH 84 TRP cc_start: 0.9318 (OUTLIER) cc_final: 0.8866 (t60) REVERT: BI 45 LYS cc_start: 0.8934 (mttt) cc_final: 0.8623 (mtpp) REVERT: BI 82 LYS cc_start: 0.8751 (OUTLIER) cc_final: 0.8325 (mmmm) REVERT: BJ 82 LYS cc_start: 0.9187 (mmmt) cc_final: 0.8558 (mmtt) REVERT: BJ 93 MET cc_start: 0.8641 (mmm) cc_final: 0.8399 (mmm) REVERT: BJ 133 SER cc_start: 0.9250 (OUTLIER) cc_final: 0.9030 (p) REVERT: CA 45 LYS cc_start: 0.9195 (mmtp) cc_final: 0.8928 (mmtm) REVERT: CA 82 LYS cc_start: 0.9194 (mmtt) cc_final: 0.8665 (mmtm) REVERT: CA 93 MET cc_start: 0.8672 (mmm) cc_final: 0.8326 (mmm) REVERT: CA 137 HIS cc_start: 0.8089 (p90) cc_final: 0.7715 (p90) REVERT: CA 149 ASP cc_start: 0.8414 (t0) cc_final: 0.8154 (t0) REVERT: CB 59 THR cc_start: 0.9188 (m) cc_final: 0.8479 (p) REVERT: CB 149 ASP cc_start: 0.8777 (t0) cc_final: 0.8233 (t0) REVERT: CC 35 HIS cc_start: 0.7930 (m90) cc_final: 0.7532 (m90) REVERT: CD 45 LYS cc_start: 0.8586 (mttm) cc_final: 0.8222 (mttm) REVERT: CD 182 LYS cc_start: 0.8559 (ttmm) cc_final: 0.7789 (mtmm) REVERT: CE 98 LYS cc_start: 0.8758 (pttp) cc_final: 0.8454 (ptmm) REVERT: CE 141 ASP cc_start: 0.8279 (t0) cc_final: 0.7844 (t0) REVERT: CF 70 GLN cc_start: 0.8762 (mt0) cc_final: 0.8402 (mt0) REVERT: CG 142 ARG cc_start: 0.8456 (tpp80) cc_final: 0.8238 (tpp80) REVERT: CH 84 TRP cc_start: 0.9142 (OUTLIER) cc_final: 0.8005 (t60) REVERT: CH 186 ASP cc_start: 0.8502 (m-30) cc_final: 0.8282 (m-30) REVERT: CH 196 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.7264 (mtt-85) REVERT: CI 81 ASN cc_start: 0.8120 (OUTLIER) cc_final: 0.7547 (p0) REVERT: CI 93 MET cc_start: 0.8843 (mmm) cc_final: 0.8479 (mmm) REVERT: CJ 53 GLU cc_start: 0.7772 (tp30) cc_final: 0.7460 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9101 (t80) cc_final: 0.8859 (t80) REVERT: CJ 84 TRP cc_start: 0.8126 (t-100) cc_final: 0.7209 (t-100) REVERT: DA 45 LYS cc_start: 0.8789 (mptt) cc_final: 0.8564 (mmtm) REVERT: DA 82 LYS cc_start: 0.9246 (mmtt) cc_final: 0.8701 (mmtm) REVERT: DA 135 PHE cc_start: 0.8071 (m-10) cc_final: 0.7813 (m-80) REVERT: DB 53 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7422 (mt-10) REVERT: DB 78 LYS cc_start: 0.7274 (pptt) cc_final: 0.7026 (tmmt) REVERT: DB 93 MET cc_start: 0.8858 (mmm) cc_final: 0.8509 (mmm) REVERT: DB 137 HIS cc_start: 0.3789 (OUTLIER) cc_final: 0.3234 (m-70) REVERT: DB 149 ASP cc_start: 0.8787 (t0) cc_final: 0.8521 (t0) REVERT: DC 45 LYS cc_start: 0.8742 (mptt) cc_final: 0.8158 (mmtt) REVERT: DC 93 MET cc_start: 0.9106 (mmm) cc_final: 0.8571 (mmm) REVERT: DC 136 ASN cc_start: 0.7591 (m-40) cc_final: 0.6860 (m-40) REVERT: DD 63 ILE cc_start: 0.9205 (mt) cc_final: 0.8980 (tt) REVERT: DE 127 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7433 (mtm-85) REVERT: DF 88 LEU cc_start: 0.8422 (pp) cc_final: 0.8216 (pp) REVERT: DF 136 ASN cc_start: 0.8486 (m-40) cc_final: 0.8216 (m110) REVERT: DG 141 ASP cc_start: 0.7512 (p0) cc_final: 0.6871 (p0) REVERT: DG 145 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7206 (mt-10) REVERT: DG 160 ASP cc_start: 0.8628 (m-30) cc_final: 0.8257 (m-30) REVERT: DH 84 TRP cc_start: 0.9291 (OUTLIER) cc_final: 0.7987 (t60) REVERT: DI 45 LYS cc_start: 0.8908 (mttt) cc_final: 0.8612 (mtpp) REVERT: DI 52 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9053 (mm) REVERT: DI 66 ASP cc_start: 0.7872 (OUTLIER) cc_final: 0.7545 (t0) REVERT: DI 186 ASP cc_start: 0.8357 (m-30) cc_final: 0.8067 (m-30) REVERT: DJ 137 HIS cc_start: 0.7143 (p90) cc_final: 0.6897 (p90) REVERT: DJ 160 ASP cc_start: 0.8436 (m-30) cc_final: 0.8023 (p0) REVERT: EA 45 LYS cc_start: 0.9060 (mttp) cc_final: 0.8840 (mmtm) REVERT: EA 63 ILE cc_start: 0.9297 (mt) cc_final: 0.8818 (tt) REVERT: EA 82 LYS cc_start: 0.9253 (mmtt) cc_final: 0.8794 (mmtm) REVERT: EA 137 HIS cc_start: 0.8413 (p90) cc_final: 0.8177 (p90) REVERT: EB 45 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8303 (mmtm) REVERT: EB 137 HIS cc_start: 0.4705 (OUTLIER) cc_final: 0.4325 (m-70) REVERT: EB 158 GLU cc_start: 0.8265 (mm-30) cc_final: 0.8002 (tp30) REVERT: EC 42 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7945 (mm-30) REVERT: EC 45 LYS cc_start: 0.8376 (mmtm) cc_final: 0.7821 (mmtt) REVERT: EC 141 ASP cc_start: 0.8388 (p0) cc_final: 0.8158 (p0) REVERT: ED 63 ILE cc_start: 0.9266 (mm) cc_final: 0.8937 (tt) REVERT: ED 135 PHE cc_start: 0.7713 (t80) cc_final: 0.7505 (t80) REVERT: ED 160 ASP cc_start: 0.8132 (m-30) cc_final: 0.7851 (m-30) REVERT: EE 95 ASN cc_start: 0.8213 (m-40) cc_final: 0.7911 (m110) REVERT: EE 120 LYS cc_start: 0.8448 (mmmt) cc_final: 0.8074 (mmtp) REVERT: EF 70 GLN cc_start: 0.8953 (mt0) cc_final: 0.8660 (mt0) REVERT: EF 135 PHE cc_start: 0.8454 (m-80) cc_final: 0.8106 (m-80) REVERT: EF 161 ILE cc_start: 0.9101 (OUTLIER) cc_final: 0.8876 (mt) REVERT: EF 169 SER cc_start: 0.8433 (p) cc_final: 0.8228 (t) REVERT: EH 37 ASP cc_start: 0.8085 (OUTLIER) cc_final: 0.7722 (m-30) REVERT: EH 49 ASN cc_start: 0.8800 (m-40) cc_final: 0.8347 (m-40) REVERT: EH 84 TRP cc_start: 0.9306 (OUTLIER) cc_final: 0.7692 (t60) REVERT: EH 93 MET cc_start: 0.9057 (mmm) cc_final: 0.8606 (mmm) REVERT: EJ 82 LYS cc_start: 0.9073 (mmmt) cc_final: 0.8741 (mmtt) REVERT: FA 45 LYS cc_start: 0.9118 (mptt) cc_final: 0.8880 (mmtm) REVERT: FA 63 ILE cc_start: 0.9432 (mt) cc_final: 0.9028 (tt) REVERT: FA 70 GLN cc_start: 0.7806 (pt0) cc_final: 0.7529 (pt0) REVERT: FA 82 LYS cc_start: 0.9220 (mmtt) cc_final: 0.8628 (mmtm) REVERT: FB 114 MET cc_start: 0.8619 (ptp) cc_final: 0.8392 (ptm) REVERT: FB 145 GLU cc_start: 0.8856 (tp30) cc_final: 0.8431 (tp30) REVERT: FB 149 ASP cc_start: 0.8822 (t0) cc_final: 0.8609 (t0) REVERT: FC 42 GLU cc_start: 0.8228 (mm-30) cc_final: 0.7992 (mm-30) REVERT: FD 63 ILE cc_start: 0.9275 (mt) cc_final: 0.9061 (tt) REVERT: FD 145 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8311 (pt0) REVERT: FE 95 ASN cc_start: 0.7877 (m-40) cc_final: 0.7615 (m110) REVERT: FE 127 ARG cc_start: 0.7975 (OUTLIER) cc_final: 0.7464 (mtm-85) REVERT: FE 141 ASP cc_start: 0.8174 (t0) cc_final: 0.7940 (t0) REVERT: FF 52 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8512 (mm) REVERT: FF 70 GLN cc_start: 0.8763 (mt0) cc_final: 0.8491 (mp10) REVERT: FF 136 ASN cc_start: 0.8296 (m-40) cc_final: 0.8054 (m-40) REVERT: FF 141 ASP cc_start: 0.8118 (m-30) cc_final: 0.7747 (m-30) REVERT: FG 84 TRP cc_start: 0.9141 (OUTLIER) cc_final: 0.7604 (t60) REVERT: FG 127 ARG cc_start: 0.7925 (OUTLIER) cc_final: 0.7591 (mtm-85) REVERT: FG 141 ASP cc_start: 0.7458 (p0) cc_final: 0.7167 (p0) REVERT: FG 142 ARG cc_start: 0.8376 (tpp80) cc_final: 0.8123 (tpp80) REVERT: FH 42 GLU cc_start: 0.7638 (tp30) cc_final: 0.7374 (mm-30) REVERT: FH 84 TRP cc_start: 0.9311 (OUTLIER) cc_final: 0.7964 (t60) REVERT: FI 59 THR cc_start: 0.9545 (m) cc_final: 0.9303 (p) REVERT: FI 93 MET cc_start: 0.8757 (mmm) cc_final: 0.8512 (mmm) REVERT: FJ 36 PHE cc_start: 0.6997 (t80) cc_final: 0.6591 (t80) REVERT: FJ 82 LYS cc_start: 0.8984 (mptt) cc_final: 0.8766 (mmmt) REVERT: FJ 97 PHE cc_start: 0.9106 (OUTLIER) cc_final: 0.8687 (m-80) REVERT: FJ 135 PHE cc_start: 0.7707 (t80) cc_final: 0.7372 (t80) REVERT: GA 45 LYS cc_start: 0.9050 (mmtm) cc_final: 0.8822 (mmtm) REVERT: GA 82 LYS cc_start: 0.9215 (mmtt) cc_final: 0.8645 (mmtm) REVERT: GB 45 LYS cc_start: 0.8985 (mttm) cc_final: 0.8714 (mmtm) REVERT: GB 53 GLU cc_start: 0.7800 (mt-10) cc_final: 0.7504 (mt-10) REVERT: GB 93 MET cc_start: 0.9019 (mmm) cc_final: 0.8458 (mmm) REVERT: GB 149 ASP cc_start: 0.8724 (t0) cc_final: 0.8476 (t0) REVERT: GC 93 MET cc_start: 0.9004 (mmm) cc_final: 0.8687 (mmt) REVERT: GD 145 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8291 (pt0) REVERT: GE 93 MET cc_start: 0.9180 (mmm) cc_final: 0.8768 (mmm) REVERT: GE 120 LYS cc_start: 0.8348 (mmmt) cc_final: 0.8075 (mmtp) REVERT: GF 135 PHE cc_start: 0.8602 (m-80) cc_final: 0.8345 (m-80) REVERT: GF 141 ASP cc_start: 0.8297 (m-30) cc_final: 0.7920 (m-30) REVERT: GF 149 ASP cc_start: 0.8753 (t0) cc_final: 0.8462 (t0) REVERT: GF 161 ILE cc_start: 0.9101 (OUTLIER) cc_final: 0.8838 (mp) REVERT: GG 82 LYS cc_start: 0.9314 (mmtp) cc_final: 0.9098 (mttt) REVERT: GH 84 TRP cc_start: 0.9421 (OUTLIER) cc_final: 0.8264 (t60) REVERT: GI 93 MET cc_start: 0.8929 (mmm) cc_final: 0.8622 (mmm) REVERT: GJ 36 PHE cc_start: 0.6716 (t80) cc_final: 0.6427 (t80) REVERT: GJ 82 LYS cc_start: 0.9072 (mmmm) cc_final: 0.8650 (mmtt) REVERT: GJ 93 MET cc_start: 0.8839 (mmm) cc_final: 0.8409 (mmm) REVERT: GJ 120 LYS cc_start: 0.7592 (mttt) cc_final: 0.7134 (mmtt) REVERT: HA 38 TYR cc_start: 0.7354 (m-80) cc_final: 0.6616 (m-80) REVERT: HA 82 LYS cc_start: 0.9300 (mmtt) cc_final: 0.8915 (mmtm) REVERT: HA 137 HIS cc_start: 0.8224 (p90) cc_final: 0.7938 (p90) REVERT: HA 186 ASP cc_start: 0.8290 (m-30) cc_final: 0.7814 (m-30) REVERT: HB 45 LYS cc_start: 0.9031 (mtmm) cc_final: 0.8772 (mtmm) REVERT: HB 53 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7402 (mt-10) REVERT: HB 114 MET cc_start: 0.8485 (ptp) cc_final: 0.8265 (ptm) REVERT: HC 45 LYS cc_start: 0.8508 (mmtm) cc_final: 0.8171 (mmtt) REVERT: HC 93 MET cc_start: 0.9134 (mmm) cc_final: 0.8746 (tpp) REVERT: HD 45 LYS cc_start: 0.9177 (OUTLIER) cc_final: 0.8946 (mtmm) REVERT: HD 63 ILE cc_start: 0.9294 (mt) cc_final: 0.8983 (tt) REVERT: HD 149 ASP cc_start: 0.8456 (t70) cc_final: 0.7880 (t0) REVERT: HE 44 SER cc_start: 0.9467 (m) cc_final: 0.9122 (p) REVERT: HE 45 LYS cc_start: 0.9302 (tttt) cc_final: 0.8890 (mtpp) REVERT: HE 95 ASN cc_start: 0.7543 (m-40) cc_final: 0.7298 (m110) REVERT: HF 70 GLN cc_start: 0.8866 (mt0) cc_final: 0.8536 (mt0) REVERT: HF 93 MET cc_start: 0.9268 (mmm) cc_final: 0.8920 (mmm) REVERT: HF 136 ASN cc_start: 0.7930 (m-40) cc_final: 0.7516 (m-40) REVERT: HF 141 ASP cc_start: 0.8061 (m-30) cc_final: 0.7798 (m-30) REVERT: HF 169 SER cc_start: 0.8877 (m) cc_final: 0.8474 (t) REVERT: HG 84 TRP cc_start: 0.9113 (OUTLIER) cc_final: 0.8008 (t60) REVERT: HG 127 ARG cc_start: 0.7933 (ttm110) cc_final: 0.7324 (mpp80) REVERT: HG 179 LEU cc_start: 0.9449 (OUTLIER) cc_final: 0.9227 (tt) REVERT: HH 84 TRP cc_start: 0.9326 (OUTLIER) cc_final: 0.8112 (t60) REVERT: HH 93 MET cc_start: 0.9028 (mmm) cc_final: 0.8717 (mmm) REVERT: HH 141 ASP cc_start: 0.7902 (m-30) cc_final: 0.7379 (m-30) REVERT: HI 42 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7515 (tm-30) REVERT: HI 70 GLN cc_start: 0.8684 (pt0) cc_final: 0.8121 (pt0) REVERT: HJ 36 PHE cc_start: 0.7101 (t80) cc_final: 0.6784 (t80) REVERT: HJ 66 ASP cc_start: 0.7741 (OUTLIER) cc_final: 0.7416 (p0) REVERT: HJ 82 LYS cc_start: 0.9113 (mmmt) cc_final: 0.8825 (mptt) REVERT: HJ 97 PHE cc_start: 0.9060 (OUTLIER) cc_final: 0.8492 (m-80) REVERT: IA 38 TYR cc_start: 0.7445 (m-80) cc_final: 0.6971 (m-80) REVERT: IA 82 LYS cc_start: 0.9368 (mmtt) cc_final: 0.8985 (mmtm) REVERT: IA 93 MET cc_start: 0.8617 (mmm) cc_final: 0.8381 (mmp) REVERT: IA 141 ASP cc_start: 0.8431 (p0) cc_final: 0.8222 (p0) REVERT: IB 78 LYS cc_start: 0.7800 (ptmm) cc_final: 0.7547 (tmmt) REVERT: IB 93 MET cc_start: 0.8929 (mmm) cc_final: 0.8626 (mmm) REVERT: IB 137 HIS cc_start: 0.4218 (OUTLIER) cc_final: 0.3600 (t-90) REVERT: IB 149 ASP cc_start: 0.8755 (t0) cc_final: 0.8484 (t0) REVERT: ID 45 LYS cc_start: 0.8882 (mttt) cc_final: 0.8645 (mttp) REVERT: ID 72 ILE cc_start: 0.9074 (mt) cc_final: 0.8840 (tt) REVERT: ID 135 PHE cc_start: 0.7684 (t80) cc_final: 0.7251 (t80) REVERT: ID 145 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8179 (pt0) REVERT: IE 42 GLU cc_start: 0.8557 (mm-30) cc_final: 0.8269 (mm-30) REVERT: IF 35 HIS cc_start: 0.7069 (OUTLIER) cc_final: 0.6492 (p-80) REVERT: IF 36 PHE cc_start: 0.8047 (t80) cc_final: 0.7547 (t80) REVERT: IG 82 LYS cc_start: 0.9262 (mmmt) cc_final: 0.8933 (mttt) REVERT: IG 84 TRP cc_start: 0.9260 (OUTLIER) cc_final: 0.7377 (t60) REVERT: IG 127 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.7752 (mtm-85) REVERT: IH 84 TRP cc_start: 0.9271 (OUTLIER) cc_final: 0.8161 (t60) REVERT: IH 149 ASP cc_start: 0.8760 (t70) cc_final: 0.8165 (t0) REVERT: II 66 ASP cc_start: 0.8009 (OUTLIER) cc_final: 0.7772 (t0) REVERT: II 68 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8655 (tt) REVERT: II 169 SER cc_start: 0.8922 (OUTLIER) cc_final: 0.8709 (t) REVERT: IJ 42 GLU cc_start: 0.8985 (OUTLIER) cc_final: 0.8753 (mm-30) REVERT: IJ 84 TRP cc_start: 0.8251 (t-100) cc_final: 0.7629 (t-100) REVERT: IJ 97 PHE cc_start: 0.9110 (OUTLIER) cc_final: 0.8796 (m-80) REVERT: JA 45 LYS cc_start: 0.9108 (mttp) cc_final: 0.8868 (mptt) REVERT: JA 82 LYS cc_start: 0.9223 (mmtt) cc_final: 0.8645 (mmtm) REVERT: JA 128 PHE cc_start: 0.8689 (m-80) cc_final: 0.8344 (m-10) REVERT: JA 135 PHE cc_start: 0.8067 (m-80) cc_final: 0.7707 (m-80) REVERT: JB 42 GLU cc_start: 0.8451 (mm-30) cc_final: 0.7995 (mm-30) REVERT: JC 45 LYS cc_start: 0.8864 (mptt) cc_final: 0.8635 (mmtp) REVERT: JD 42 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7957 (mm-30) REVERT: JD 149 ASP cc_start: 0.8308 (t0) cc_final: 0.7774 (t0) REVERT: JE 42 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8260 (mm-30) REVERT: JE 95 ASN cc_start: 0.8000 (m-40) cc_final: 0.7738 (m110) REVERT: JE 120 LYS cc_start: 0.8313 (mmmt) cc_final: 0.7804 (mtmt) REVERT: JE 141 ASP cc_start: 0.8228 (t0) cc_final: 0.7763 (t0) REVERT: JE 161 ILE cc_start: 0.8754 (OUTLIER) cc_final: 0.8529 (mt) REVERT: JF 52 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8680 (mm) REVERT: JF 72 ILE cc_start: 0.9089 (OUTLIER) cc_final: 0.8825 (pt) REVERT: JF 141 ASP cc_start: 0.8147 (m-30) cc_final: 0.7843 (m-30) REVERT: JG 38 TYR cc_start: 0.8162 (m-10) cc_final: 0.7946 (m-10) REVERT: JG 141 ASP cc_start: 0.7570 (p0) cc_final: 0.7199 (p0) REVERT: JH 67 THR cc_start: 0.9177 (p) cc_final: 0.8870 (t) REVERT: JH 84 TRP cc_start: 0.9289 (OUTLIER) cc_final: 0.8727 (t60) REVERT: JI 98 LYS cc_start: 0.8845 (ttmt) cc_final: 0.8611 (mtmt) REVERT: JJ 84 TRP cc_start: 0.8069 (t-100) cc_final: 0.7819 (t-100) REVERT: JJ 186 ASP cc_start: 0.8001 (m-30) cc_final: 0.7734 (m-30) REVERT: KA 82 LYS cc_start: 0.9201 (mmtt) cc_final: 0.8709 (mmtm) REVERT: KB 149 ASP cc_start: 0.8841 (t0) cc_final: 0.8599 (t0) REVERT: KC 136 ASN cc_start: 0.8177 (m-40) cc_final: 0.7849 (m-40) REVERT: KD 93 MET cc_start: 0.9183 (tpp) cc_final: 0.8635 (mmt) REVERT: KD 135 PHE cc_start: 0.7705 (t80) cc_final: 0.7498 (t80) REVERT: KD 191 ILE cc_start: 0.9292 (mt) cc_final: 0.8997 (tt) REVERT: KE 35 HIS cc_start: 0.7486 (OUTLIER) cc_final: 0.6953 (p-80) REVERT: KE 60 PHE cc_start: 0.8171 (t80) cc_final: 0.7961 (t80) REVERT: KE 73 GLU cc_start: 0.8287 (tp30) cc_final: 0.7991 (mt-10) REVERT: KE 135 PHE cc_start: 0.8259 (t80) cc_final: 0.8009 (t80) REVERT: KE 141 ASP cc_start: 0.8142 (t0) cc_final: 0.7861 (t0) REVERT: KF 35 HIS cc_start: 0.7039 (OUTLIER) cc_final: 0.6427 (p-80) REVERT: KF 63 ILE cc_start: 0.9311 (mm) cc_final: 0.8924 (tp) REVERT: KF 70 GLN cc_start: 0.8956 (mt0) cc_final: 0.8553 (mt0) REVERT: KG 84 TRP cc_start: 0.9264 (OUTLIER) cc_final: 0.7653 (t60) REVERT: KH 84 TRP cc_start: 0.9264 (OUTLIER) cc_final: 0.8531 (t60) REVERT: KI 68 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8934 (tt) REVERT: KJ 36 PHE cc_start: 0.6986 (t80) cc_final: 0.6547 (t80) REVERT: KJ 53 GLU cc_start: 0.7724 (tm-30) cc_final: 0.7328 (tm-30) REVERT: KJ 82 LYS cc_start: 0.9058 (mmmm) cc_final: 0.8820 (mmmt) REVERT: KJ 93 MET cc_start: 0.8768 (mmm) cc_final: 0.8535 (mmm) REVERT: LA 38 TYR cc_start: 0.7043 (m-80) cc_final: 0.6523 (m-80) REVERT: LA 45 LYS cc_start: 0.9287 (mptt) cc_final: 0.9034 (mmtp) REVERT: LA 82 LYS cc_start: 0.9138 (mmtt) cc_final: 0.8587 (mmtm) REVERT: LA 135 PHE cc_start: 0.7984 (m-80) cc_final: 0.7751 (m-80) REVERT: LB 42 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7744 (mm-30) REVERT: LB 45 LYS cc_start: 0.8711 (mtmm) cc_final: 0.8283 (mtmm) REVERT: LB 82 LYS cc_start: 0.8880 (mttt) cc_final: 0.8501 (mptt) REVERT: LC 45 LYS cc_start: 0.8839 (mptt) cc_final: 0.8369 (mptt) REVERT: LD 63 ILE cc_start: 0.9305 (mt) cc_final: 0.9002 (tt) REVERT: LD 118 GLU cc_start: 0.7590 (tt0) cc_final: 0.7277 (tt0) REVERT: LE 120 LYS cc_start: 0.8272 (mmmt) cc_final: 0.7976 (mmtp) REVERT: LE 141 ASP cc_start: 0.8015 (t0) cc_final: 0.7496 (t0) REVERT: LF 70 GLN cc_start: 0.8825 (mt0) cc_final: 0.8427 (mt0) REVERT: LG 84 TRP cc_start: 0.9238 (OUTLIER) cc_final: 0.7973 (t60) REVERT: LH 84 TRP cc_start: 0.9256 (OUTLIER) cc_final: 0.8714 (t60) REVERT: LH 92 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7605 (tp30) REVERT: LH 141 ASP cc_start: 0.7706 (m-30) cc_final: 0.7441 (m-30) REVERT: LJ 42 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8396 (mm-30) outliers start: 482 outliers final: 359 residues processed: 3017 average time/residue: 1.1757 time to fit residues: 6172.7098 Evaluate side-chains 3012 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 2594 time to evaluate : 11.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 63 ILE Chi-restraints excluded: chain AA residue 73 GLU Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 63 ILE Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 195 ILE Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AE residue 161 ILE Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 51 SER Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AF residue 179 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 127 ARG Chi-restraints excluded: chain AG residue 174 VAL Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 63 ILE Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain BA residue 70 GLN Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 60 PHE Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 81 ASN Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BG residue 54 LEU Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 179 LEU Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 33 THR Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 82 LYS Chi-restraints excluded: chain BI residue 114 MET Chi-restraints excluded: chain BI residue 163 LEU Chi-restraints excluded: chain BJ residue 44 SER Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 78 LYS Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 133 SER Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CD residue 195 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 131 VAL Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 127 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 49 ASN Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DF residue 98 LYS Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 67 THR Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 44 SER Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 52 LEU Chi-restraints excluded: chain DI residue 59 THR Chi-restraints excluded: chain DI residue 63 ILE Chi-restraints excluded: chain DI residue 66 ASP Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 127 ARG Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EB residue 169 SER Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EF residue 161 ILE Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EI residue 70 GLN Chi-restraints excluded: chain EI residue 169 SER Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 97 PHE Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 140 VAL Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 133 SER Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 66 ASP Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 127 ARG Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 52 LEU Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 133 SER Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 36 PHE Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 50 LEU Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FH residue 124 GLU Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 97 PHE Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GC residue 41 SER Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 133 SER Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 161 ILE Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 50 LEU Chi-restraints excluded: chain GH residue 70 GLN Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 59 THR Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 45 LYS Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 186 ASP Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 59 THR Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HF residue 100 LEU Chi-restraints excluded: chain HF residue 179 LEU Chi-restraints excluded: chain HG residue 63 ILE Chi-restraints excluded: chain HG residue 64 THR Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 84 TRP Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 33 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 79 HIS Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 67 THR Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain HJ residue 97 PHE Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IA residue 133 SER Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 122 THR Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 44 SER Chi-restraints excluded: chain IE residue 66 ASP Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 51 SER Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 67 THR Chi-restraints excluded: chain IG residue 70 GLN Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 127 ARG Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 66 ASP Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 68 LEU Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 63 ILE Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 64 THR Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 161 ILE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 52 LEU Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 68 LEU Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 174 VAL Chi-restraints excluded: chain JJ residue 63 ILE Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KA residue 145 GLU Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 122 THR Chi-restraints excluded: chain KG residue 149 ASP Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 51 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 68 LEU Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 59 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 78 LYS Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 73 GLU Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 99 SER Chi-restraints excluded: chain LB residue 122 THR Chi-restraints excluded: chain LC residue 53 GLU Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 133 SER Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 66 ASP Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LD residue 184 ASP Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 70 GLN Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 133 SER Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 44 SER Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 92 GLU Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 79 HIS Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 36 PHE Chi-restraints excluded: chain LJ residue 66 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 0.7980 chunk 1662 optimal weight: 0.9990 chunk 1516 optimal weight: 1.9990 chunk 1616 optimal weight: 7.9990 chunk 1661 optimal weight: 6.9990 chunk 973 optimal weight: 0.0870 chunk 704 optimal weight: 6.9990 chunk 1269 optimal weight: 5.9990 chunk 496 optimal weight: 0.9980 chunk 1460 optimal weight: 4.9990 chunk 1529 optimal weight: 0.0770 overall best weight: 0.5918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 70 GLN ** AF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 79 HIS BA 70 GLN BA 136 ASN ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BC 70 GLN BJ 79 HIS CH 49 ASN CH 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS DC 35 HIS DE 70 GLN DJ 79 HIS EA 35 HIS ** EB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EC 35 HIS EI 70 GLN EJ 70 GLN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS GD 136 ASN ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GJ 79 HIS HA 35 HIS HJ 79 HIS ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IG 70 GLN IJ 79 HIS JA 35 HIS JE 137 HIS JJ 49 ASN JJ 79 HIS KB 95 ASN KF 49 ASN KI 137 HIS KJ 70 GLN KJ 79 HIS LA 35 HIS ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LC 35 HIS LE 35 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LH 70 GLN LJ 79 HIS Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 moved from start: 0.4115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 143472 Z= 0.150 Angle : 0.515 17.814 193512 Z= 0.270 Chirality : 0.043 0.204 22428 Planarity : 0.003 0.081 24852 Dihedral : 4.119 70.707 20003 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.92 % Favored : 98.07 % Rotamer: Outliers : 2.97 % Allowed : 18.86 % Favored : 78.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.33 (0.07), residues: 18060 helix: 2.58 (0.05), residues: 9672 sheet: 0.32 (0.08), residues: 4248 loop : 0.51 (0.10), residues: 4140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPHG 84 HIS 0.013 0.001 HISJF 79 PHE 0.032 0.001 PHEDE 36 TYR 0.025 0.001 TYRIE 38 ARG 0.015 0.000 ARGBD 142 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3127 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 2697 time to evaluate : 15.520 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.7027 (m-80) cc_final: 0.6536 (m-80) REVERT: AA 45 LYS cc_start: 0.9143 (mptt) cc_final: 0.8559 (mptt) REVERT: AA 82 LYS cc_start: 0.9173 (mmtt) cc_final: 0.8482 (mmtm) REVERT: AA 149 ASP cc_start: 0.8446 (t0) cc_final: 0.8241 (t0) REVERT: AB 45 LYS cc_start: 0.8622 (mttp) cc_final: 0.8163 (mmtm) REVERT: AB 145 GLU cc_start: 0.8832 (tp30) cc_final: 0.8555 (tp30) REVERT: AB 149 ASP cc_start: 0.8591 (t0) cc_final: 0.8058 (t0) REVERT: AD 42 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7751 (mm-30) REVERT: AD 120 LYS cc_start: 0.7844 (mttm) cc_final: 0.7608 (mmtp) REVERT: AE 42 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7835 (tp30) REVERT: AE 95 ASN cc_start: 0.7584 (m-40) cc_final: 0.7311 (m110) REVERT: AE 141 ASP cc_start: 0.7867 (t0) cc_final: 0.7473 (t0) REVERT: AE 149 ASP cc_start: 0.8833 (m-30) cc_final: 0.8531 (m-30) REVERT: AE 161 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8533 (mp) REVERT: AE 186 ASP cc_start: 0.7951 (m-30) cc_final: 0.7699 (m-30) REVERT: AF 49 ASN cc_start: 0.8321 (t0) cc_final: 0.8116 (t0) REVERT: AF 93 MET cc_start: 0.9368 (mmm) cc_final: 0.9022 (tpt) REVERT: AF 100 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8752 (mp) REVERT: AF 135 PHE cc_start: 0.8316 (m-80) cc_final: 0.7931 (m-10) REVERT: AG 142 ARG cc_start: 0.8238 (tpp80) cc_final: 0.8007 (mpp80) REVERT: AH 67 THR cc_start: 0.9020 (p) cc_final: 0.8810 (t) REVERT: AH 84 TRP cc_start: 0.9240 (OUTLIER) cc_final: 0.7904 (t60) REVERT: AH 149 ASP cc_start: 0.8500 (t0) cc_final: 0.8107 (t0) REVERT: AI 81 ASN cc_start: 0.7903 (OUTLIER) cc_final: 0.7252 (p0) REVERT: AJ 36 PHE cc_start: 0.6981 (t80) cc_final: 0.6585 (t80) REVERT: AJ 45 LYS cc_start: 0.9127 (ttmm) cc_final: 0.8802 (ttmm) REVERT: AJ 82 LYS cc_start: 0.8985 (mmtt) cc_final: 0.8621 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8131 (m-30) cc_final: 0.7887 (t0) REVERT: BA 38 TYR cc_start: 0.7602 (m-80) cc_final: 0.7262 (m-80) REVERT: BA 82 LYS cc_start: 0.9398 (mmtt) cc_final: 0.9004 (mmtm) REVERT: BA 137 HIS cc_start: 0.8405 (p90) cc_final: 0.8122 (p90) REVERT: BB 45 LYS cc_start: 0.9044 (mttp) cc_final: 0.8748 (mttp) REVERT: BB 60 PHE cc_start: 0.8962 (t80) cc_final: 0.8584 (t80) REVERT: BB 142 ARG cc_start: 0.8634 (ttp80) cc_final: 0.8239 (ttt180) REVERT: BB 171 GLU cc_start: 0.7931 (mp0) cc_final: 0.7654 (mp0) REVERT: BC 42 GLU cc_start: 0.8247 (mm-30) cc_final: 0.8024 (mm-30) REVERT: BC 45 LYS cc_start: 0.8592 (mptt) cc_final: 0.8022 (mmtt) REVERT: BC 136 ASN cc_start: 0.8049 (m-40) cc_final: 0.7367 (m-40) REVERT: BC 141 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8171 (m-30) REVERT: BD 45 LYS cc_start: 0.8920 (mtmm) cc_final: 0.8412 (mtmm) REVERT: BD 63 ILE cc_start: 0.9265 (mm) cc_final: 0.8988 (mm) REVERT: BD 135 PHE cc_start: 0.7872 (t80) cc_final: 0.7575 (t80) REVERT: BD 145 GLU cc_start: 0.8551 (mm-30) cc_final: 0.8108 (pt0) REVERT: BE 95 ASN cc_start: 0.7540 (m-40) cc_final: 0.7204 (m110) REVERT: BE 120 LYS cc_start: 0.8204 (mmtm) cc_final: 0.7733 (mmmt) REVERT: BG 93 MET cc_start: 0.9072 (mmm) cc_final: 0.8533 (mmm) REVERT: BG 145 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7388 (mt-10) REVERT: BG 179 LEU cc_start: 0.9550 (OUTLIER) cc_final: 0.9306 (tt) REVERT: BH 84 TRP cc_start: 0.9314 (OUTLIER) cc_final: 0.8899 (t60) REVERT: BI 45 LYS cc_start: 0.8925 (mttt) cc_final: 0.8612 (mtpp) REVERT: BI 82 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.8329 (mmmm) REVERT: BJ 82 LYS cc_start: 0.9203 (mmmt) cc_final: 0.8547 (mmtt) REVERT: BJ 93 MET cc_start: 0.8638 (mmm) cc_final: 0.8404 (mmm) REVERT: BJ 133 SER cc_start: 0.9242 (OUTLIER) cc_final: 0.8977 (p) REVERT: CA 82 LYS cc_start: 0.9184 (mmtt) cc_final: 0.8659 (mmtm) REVERT: CA 93 MET cc_start: 0.8650 (mmm) cc_final: 0.8323 (tpp) REVERT: CA 137 HIS cc_start: 0.8169 (p90) cc_final: 0.7786 (p90) REVERT: CA 149 ASP cc_start: 0.8415 (t0) cc_final: 0.8157 (t0) REVERT: CB 45 LYS cc_start: 0.8757 (mttp) cc_final: 0.8273 (mmtm) REVERT: CB 59 THR cc_start: 0.9204 (m) cc_final: 0.8492 (p) REVERT: CB 149 ASP cc_start: 0.8805 (t0) cc_final: 0.8569 (t0) REVERT: CC 118 GLU cc_start: 0.7184 (pm20) cc_final: 0.6983 (pm20) REVERT: CD 45 LYS cc_start: 0.8596 (mttm) cc_final: 0.8213 (mttm) REVERT: CD 82 LYS cc_start: 0.9170 (mmmt) cc_final: 0.8730 (mptt) REVERT: CD 182 LYS cc_start: 0.8551 (ttmm) cc_final: 0.7770 (mtmm) REVERT: CE 98 LYS cc_start: 0.8757 (pttp) cc_final: 0.8470 (ptmm) REVERT: CF 70 GLN cc_start: 0.8807 (mt0) cc_final: 0.8512 (mt0) REVERT: CG 142 ARG cc_start: 0.8442 (tpp80) cc_final: 0.8032 (mpp80) REVERT: CH 49 ASN cc_start: 0.9001 (m-40) cc_final: 0.8771 (m110) REVERT: CH 84 TRP cc_start: 0.9150 (OUTLIER) cc_final: 0.8002 (t60) REVERT: CH 186 ASP cc_start: 0.8418 (m-30) cc_final: 0.8204 (m-30) REVERT: CH 196 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7244 (mtt-85) REVERT: CI 81 ASN cc_start: 0.8122 (OUTLIER) cc_final: 0.7524 (p0) REVERT: CI 93 MET cc_start: 0.8888 (mmm) cc_final: 0.8504 (mmm) REVERT: CJ 53 GLU cc_start: 0.7753 (tp30) cc_final: 0.7454 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9068 (t80) cc_final: 0.8847 (t80) REVERT: CJ 84 TRP cc_start: 0.8184 (t-100) cc_final: 0.7373 (t-100) REVERT: CJ 160 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7644 (t70) REVERT: DA 82 LYS cc_start: 0.9190 (mmtt) cc_final: 0.8681 (mmtm) REVERT: DA 135 PHE cc_start: 0.8067 (m-10) cc_final: 0.7829 (m-80) REVERT: DB 53 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7417 (mt-10) REVERT: DB 93 MET cc_start: 0.8863 (mmm) cc_final: 0.8507 (mmm) REVERT: DB 137 HIS cc_start: 0.3711 (OUTLIER) cc_final: 0.3189 (m-70) REVERT: DB 142 ARG cc_start: 0.8283 (ptm160) cc_final: 0.8076 (ttt180) REVERT: DB 149 ASP cc_start: 0.8781 (t0) cc_final: 0.8529 (t0) REVERT: DB 171 GLU cc_start: 0.7911 (mp0) cc_final: 0.7650 (mp0) REVERT: DC 45 LYS cc_start: 0.8735 (mptt) cc_final: 0.8217 (mmtt) REVERT: DC 93 MET cc_start: 0.9117 (mmm) cc_final: 0.8571 (mmm) REVERT: DC 136 ASN cc_start: 0.7632 (m-40) cc_final: 0.6913 (m-40) REVERT: DD 63 ILE cc_start: 0.9232 (mt) cc_final: 0.9008 (tt) REVERT: DG 127 ARG cc_start: 0.7800 (ttm110) cc_final: 0.7467 (mtm-85) REVERT: DG 141 ASP cc_start: 0.7518 (p0) cc_final: 0.6869 (p0) REVERT: DG 145 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7194 (mt-10) REVERT: DG 160 ASP cc_start: 0.8603 (m-30) cc_final: 0.8355 (m-30) REVERT: DH 84 TRP cc_start: 0.9284 (OUTLIER) cc_final: 0.7973 (t60) REVERT: DI 37 ASP cc_start: 0.7556 (m-30) cc_final: 0.7288 (m-30) REVERT: DI 45 LYS cc_start: 0.8844 (mttt) cc_final: 0.8541 (mtpp) REVERT: DJ 137 HIS cc_start: 0.7173 (p90) cc_final: 0.6945 (p90) REVERT: DJ 160 ASP cc_start: 0.8428 (m-30) cc_final: 0.8025 (p0) REVERT: EA 45 LYS cc_start: 0.9056 (mttp) cc_final: 0.8808 (mmtm) REVERT: EA 63 ILE cc_start: 0.9299 (mt) cc_final: 0.8821 (tt) REVERT: EA 82 LYS cc_start: 0.9158 (mmtt) cc_final: 0.8764 (mmtm) REVERT: EB 45 LYS cc_start: 0.8863 (mtmm) cc_final: 0.8354 (mmtm) REVERT: EC 42 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7734 (mm-30) REVERT: EC 141 ASP cc_start: 0.8373 (p0) cc_final: 0.7726 (t0) REVERT: ED 63 ILE cc_start: 0.9273 (mm) cc_final: 0.8937 (tt) REVERT: ED 135 PHE cc_start: 0.7697 (t80) cc_final: 0.7473 (t80) REVERT: ED 160 ASP cc_start: 0.8157 (m-30) cc_final: 0.7876 (m-30) REVERT: EF 70 GLN cc_start: 0.8947 (mt0) cc_final: 0.8706 (mt0) REVERT: EF 135 PHE cc_start: 0.8465 (m-80) cc_final: 0.8072 (m-80) REVERT: EF 161 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8881 (mt) REVERT: EF 169 SER cc_start: 0.8461 (p) cc_final: 0.8254 (t) REVERT: EH 37 ASP cc_start: 0.8020 (OUTLIER) cc_final: 0.7670 (m-30) REVERT: EH 49 ASN cc_start: 0.8770 (m-40) cc_final: 0.8340 (m-40) REVERT: EH 84 TRP cc_start: 0.9313 (OUTLIER) cc_final: 0.7691 (t60) REVERT: EH 117 TYR cc_start: 0.8679 (m-80) cc_final: 0.8207 (m-80) REVERT: EJ 82 LYS cc_start: 0.9072 (mmmt) cc_final: 0.8832 (mmtt) REVERT: EJ 120 LYS cc_start: 0.7541 (mmmt) cc_final: 0.7184 (mmtm) REVERT: FA 45 LYS cc_start: 0.9145 (mptt) cc_final: 0.8904 (mmtm) REVERT: FA 70 GLN cc_start: 0.7857 (pt0) cc_final: 0.7571 (pt0) REVERT: FA 82 LYS cc_start: 0.9215 (mmtt) cc_final: 0.8535 (mmtm) REVERT: FB 45 LYS cc_start: 0.8545 (mttp) cc_final: 0.8192 (mttp) REVERT: FB 114 MET cc_start: 0.8600 (ptp) cc_final: 0.8383 (ptm) REVERT: FB 145 GLU cc_start: 0.8850 (tp30) cc_final: 0.8468 (tp30) REVERT: FC 42 GLU cc_start: 0.8222 (mm-30) cc_final: 0.7988 (mm-30) REVERT: FE 95 ASN cc_start: 0.7850 (m-40) cc_final: 0.7594 (m110) REVERT: FE 127 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.7467 (mtm-85) REVERT: FE 141 ASP cc_start: 0.8179 (t0) cc_final: 0.7936 (t0) REVERT: FE 161 ILE cc_start: 0.8580 (OUTLIER) cc_final: 0.8283 (mp) REVERT: FF 52 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8540 (mm) REVERT: FF 70 GLN cc_start: 0.8752 (mt0) cc_final: 0.8488 (mp10) REVERT: FF 136 ASN cc_start: 0.8224 (m-40) cc_final: 0.7936 (m-40) REVERT: FF 141 ASP cc_start: 0.8119 (m-30) cc_final: 0.7743 (m-30) REVERT: FG 84 TRP cc_start: 0.9127 (OUTLIER) cc_final: 0.7588 (t60) REVERT: FG 127 ARG cc_start: 0.7894 (ttm110) cc_final: 0.7543 (mtm-85) REVERT: FG 141 ASP cc_start: 0.7445 (p0) cc_final: 0.7146 (p0) REVERT: FG 142 ARG cc_start: 0.8387 (tpp80) cc_final: 0.8132 (tpp80) REVERT: FH 84 TRP cc_start: 0.9317 (OUTLIER) cc_final: 0.7984 (t60) REVERT: FI 59 THR cc_start: 0.9541 (m) cc_final: 0.9308 (p) REVERT: FI 93 MET cc_start: 0.8755 (mmm) cc_final: 0.8515 (mmm) REVERT: FJ 36 PHE cc_start: 0.6913 (t80) cc_final: 0.6510 (t80) REVERT: FJ 82 LYS cc_start: 0.8922 (mptt) cc_final: 0.8686 (mmmt) REVERT: FJ 97 PHE cc_start: 0.9095 (OUTLIER) cc_final: 0.8655 (m-80) REVERT: FJ 135 PHE cc_start: 0.7703 (t80) cc_final: 0.7363 (t80) REVERT: GA 82 LYS cc_start: 0.9208 (mmtt) cc_final: 0.8640 (mmtm) REVERT: GB 45 LYS cc_start: 0.8993 (mttm) cc_final: 0.8737 (mmtm) REVERT: GB 93 MET cc_start: 0.9001 (mmm) cc_final: 0.8437 (mmm) REVERT: GB 149 ASP cc_start: 0.8624 (t0) cc_final: 0.8354 (t0) REVERT: GC 93 MET cc_start: 0.8987 (mmm) cc_final: 0.8669 (mmt) REVERT: GD 145 GLU cc_start: 0.8504 (mm-30) cc_final: 0.8294 (pt0) REVERT: GE 93 MET cc_start: 0.9183 (mmm) cc_final: 0.8756 (mmm) REVERT: GE 120 LYS cc_start: 0.8326 (mmmt) cc_final: 0.8068 (mmtp) REVERT: GF 135 PHE cc_start: 0.8604 (m-80) cc_final: 0.8329 (m-80) REVERT: GF 141 ASP cc_start: 0.8295 (m-30) cc_final: 0.7918 (m-30) REVERT: GF 149 ASP cc_start: 0.8772 (t0) cc_final: 0.8495 (t0) REVERT: GF 161 ILE cc_start: 0.9098 (OUTLIER) cc_final: 0.8835 (mp) REVERT: GH 84 TRP cc_start: 0.9415 (OUTLIER) cc_final: 0.8255 (t60) REVERT: GI 93 MET cc_start: 0.8913 (mmm) cc_final: 0.8607 (mmm) REVERT: GJ 36 PHE cc_start: 0.7081 (t80) cc_final: 0.6759 (t80) REVERT: GJ 82 LYS cc_start: 0.9065 (mmmm) cc_final: 0.8637 (mmtt) REVERT: GJ 93 MET cc_start: 0.8843 (mmm) cc_final: 0.8410 (mmm) REVERT: GJ 120 LYS cc_start: 0.7599 (mttt) cc_final: 0.7135 (mmtt) REVERT: HA 38 TYR cc_start: 0.7321 (m-80) cc_final: 0.6580 (m-80) REVERT: HA 82 LYS cc_start: 0.9299 (mmtt) cc_final: 0.8913 (mmtm) REVERT: HA 137 HIS cc_start: 0.8171 (p90) cc_final: 0.7890 (p90) REVERT: HA 186 ASP cc_start: 0.8208 (m-30) cc_final: 0.7722 (m-30) REVERT: HB 45 LYS cc_start: 0.9022 (mtmm) cc_final: 0.8756 (mtmm) REVERT: HB 53 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7391 (mt-10) REVERT: HB 114 MET cc_start: 0.8449 (ptp) cc_final: 0.8231 (ptm) REVERT: HC 45 LYS cc_start: 0.8465 (mmtm) cc_final: 0.8121 (mmtt) REVERT: HC 93 MET cc_start: 0.9103 (mmm) cc_final: 0.8693 (tpp) REVERT: HD 45 LYS cc_start: 0.9141 (OUTLIER) cc_final: 0.8933 (mtmm) REVERT: HD 63 ILE cc_start: 0.9300 (mt) cc_final: 0.9026 (tt) REVERT: HD 149 ASP cc_start: 0.8447 (t70) cc_final: 0.7855 (t0) REVERT: HD 191 ILE cc_start: 0.9280 (mm) cc_final: 0.8867 (tt) REVERT: HE 44 SER cc_start: 0.9452 (m) cc_final: 0.9114 (p) REVERT: HE 45 LYS cc_start: 0.9286 (tttt) cc_final: 0.8890 (mtpp) REVERT: HE 95 ASN cc_start: 0.7527 (m-40) cc_final: 0.7296 (m110) REVERT: HF 70 GLN cc_start: 0.8915 (mt0) cc_final: 0.8580 (mt0) REVERT: HF 141 ASP cc_start: 0.8055 (m-30) cc_final: 0.7788 (m-30) REVERT: HF 169 SER cc_start: 0.8850 (m) cc_final: 0.8435 (t) REVERT: HG 84 TRP cc_start: 0.9087 (OUTLIER) cc_final: 0.8163 (t60) REVERT: HG 127 ARG cc_start: 0.7931 (ttm110) cc_final: 0.7323 (mpp80) REVERT: HG 179 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9227 (tt) REVERT: HH 84 TRP cc_start: 0.9320 (OUTLIER) cc_final: 0.8096 (t60) REVERT: HH 93 MET cc_start: 0.9001 (mmm) cc_final: 0.8700 (mmm) REVERT: HH 141 ASP cc_start: 0.7876 (m-30) cc_final: 0.7405 (m-30) REVERT: HI 70 GLN cc_start: 0.8666 (pt0) cc_final: 0.8228 (pt0) REVERT: HJ 36 PHE cc_start: 0.7099 (t80) cc_final: 0.6819 (t80) REVERT: HJ 66 ASP cc_start: 0.7593 (OUTLIER) cc_final: 0.7360 (p0) REVERT: HJ 82 LYS cc_start: 0.9128 (mmmt) cc_final: 0.8926 (mmmt) REVERT: IA 38 TYR cc_start: 0.7378 (m-80) cc_final: 0.6928 (m-80) REVERT: IA 82 LYS cc_start: 0.9363 (mmtt) cc_final: 0.9034 (mmtm) REVERT: IA 93 MET cc_start: 0.8597 (mmm) cc_final: 0.8356 (mmp) REVERT: IB 78 LYS cc_start: 0.7874 (ptmm) cc_final: 0.7577 (tmmt) REVERT: IB 93 MET cc_start: 0.8936 (mmm) cc_final: 0.8631 (mmm) REVERT: IB 137 HIS cc_start: 0.4423 (OUTLIER) cc_final: 0.3788 (t-90) REVERT: IB 149 ASP cc_start: 0.8740 (t0) cc_final: 0.8450 (t0) REVERT: ID 45 LYS cc_start: 0.8904 (mttt) cc_final: 0.8654 (mttp) REVERT: ID 72 ILE cc_start: 0.9071 (mt) cc_final: 0.8822 (tt) REVERT: ID 145 GLU cc_start: 0.8462 (mm-30) cc_final: 0.8243 (pt0) REVERT: IE 42 GLU cc_start: 0.8527 (mm-30) cc_final: 0.8220 (mm-30) REVERT: IE 161 ILE cc_start: 0.8551 (OUTLIER) cc_final: 0.8283 (mm) REVERT: IF 35 HIS cc_start: 0.7000 (OUTLIER) cc_final: 0.6478 (p-80) REVERT: IF 36 PHE cc_start: 0.7995 (t80) cc_final: 0.7474 (t80) REVERT: IG 82 LYS cc_start: 0.9255 (mmmt) cc_final: 0.8928 (mttt) REVERT: IG 84 TRP cc_start: 0.9255 (OUTLIER) cc_final: 0.7361 (t60) REVERT: IH 84 TRP cc_start: 0.9273 (OUTLIER) cc_final: 0.8209 (t60) REVERT: II 68 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8663 (tt) REVERT: II 169 SER cc_start: 0.8916 (OUTLIER) cc_final: 0.8656 (t) REVERT: IJ 42 GLU cc_start: 0.8982 (OUTLIER) cc_final: 0.8757 (mm-30) REVERT: IJ 84 TRP cc_start: 0.8230 (t-100) cc_final: 0.7616 (t-100) REVERT: IJ 97 PHE cc_start: 0.9112 (OUTLIER) cc_final: 0.8799 (m-80) REVERT: JA 45 LYS cc_start: 0.9102 (mttp) cc_final: 0.8823 (mptt) REVERT: JA 82 LYS cc_start: 0.9167 (mmtt) cc_final: 0.8597 (mmtm) REVERT: JA 128 PHE cc_start: 0.8693 (m-80) cc_final: 0.8342 (m-10) REVERT: JA 135 PHE cc_start: 0.8161 (m-80) cc_final: 0.7820 (m-80) REVERT: JB 42 GLU cc_start: 0.8434 (mm-30) cc_final: 0.8107 (mm-30) REVERT: JB 45 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8239 (mtmm) REVERT: JC 45 LYS cc_start: 0.8870 (mptt) cc_final: 0.8616 (mmtp) REVERT: JC 136 ASN cc_start: 0.8154 (m-40) cc_final: 0.7766 (m-40) REVERT: JD 42 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7942 (mm-30) REVERT: JD 149 ASP cc_start: 0.8105 (t0) cc_final: 0.7683 (t0) REVERT: JE 42 GLU cc_start: 0.8529 (mm-30) cc_final: 0.8260 (mm-30) REVERT: JE 95 ASN cc_start: 0.7986 (m-40) cc_final: 0.7731 (m110) REVERT: JE 120 LYS cc_start: 0.8345 (mmmt) cc_final: 0.7851 (mtmt) REVERT: JE 141 ASP cc_start: 0.8233 (t0) cc_final: 0.7763 (t0) REVERT: JE 161 ILE cc_start: 0.8715 (OUTLIER) cc_final: 0.8500 (mt) REVERT: JF 52 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8663 (mm) REVERT: JF 72 ILE cc_start: 0.9078 (OUTLIER) cc_final: 0.8850 (pt) REVERT: JF 141 ASP cc_start: 0.8189 (m-30) cc_final: 0.7879 (m-30) REVERT: JG 141 ASP cc_start: 0.7560 (p0) cc_final: 0.7224 (p0) REVERT: JH 67 THR cc_start: 0.9174 (p) cc_final: 0.8873 (t) REVERT: JH 84 TRP cc_start: 0.9290 (OUTLIER) cc_final: 0.8714 (t60) REVERT: JI 98 LYS cc_start: 0.8834 (ttmt) cc_final: 0.8601 (mtmt) REVERT: JJ 186 ASP cc_start: 0.8012 (m-30) cc_final: 0.7746 (m-30) REVERT: KA 82 LYS cc_start: 0.9170 (mmtt) cc_final: 0.8684 (mmtm) REVERT: KA 135 PHE cc_start: 0.8167 (m-80) cc_final: 0.7764 (m-80) REVERT: KB 145 GLU cc_start: 0.8934 (tp30) cc_final: 0.8644 (tp30) REVERT: KB 149 ASP cc_start: 0.8795 (t0) cc_final: 0.8526 (t0) REVERT: KB 158 GLU cc_start: 0.8295 (tp30) cc_final: 0.7997 (tp30) REVERT: KC 136 ASN cc_start: 0.8141 (m-40) cc_final: 0.7823 (m-40) REVERT: KD 93 MET cc_start: 0.9158 (tpp) cc_final: 0.8656 (mmt) REVERT: KD 135 PHE cc_start: 0.7702 (t80) cc_final: 0.7494 (t80) REVERT: KD 191 ILE cc_start: 0.9284 (mt) cc_final: 0.9011 (tt) REVERT: KE 35 HIS cc_start: 0.7447 (OUTLIER) cc_final: 0.6943 (p-80) REVERT: KE 60 PHE cc_start: 0.8143 (t80) cc_final: 0.7922 (t80) REVERT: KE 73 GLU cc_start: 0.8239 (tp30) cc_final: 0.7931 (mt-10) REVERT: KE 135 PHE cc_start: 0.8251 (t80) cc_final: 0.8034 (t80) REVERT: KE 141 ASP cc_start: 0.8171 (t0) cc_final: 0.7885 (t0) REVERT: KF 63 ILE cc_start: 0.9272 (mm) cc_final: 0.8906 (tp) REVERT: KF 70 GLN cc_start: 0.8964 (mt0) cc_final: 0.8551 (mt0) REVERT: KF 78 LYS cc_start: 0.7343 (tmtt) cc_final: 0.6750 (tmtt) REVERT: KG 84 TRP cc_start: 0.9251 (OUTLIER) cc_final: 0.7578 (t60) REVERT: KG 127 ARG cc_start: 0.7576 (OUTLIER) cc_final: 0.7363 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9263 (OUTLIER) cc_final: 0.8526 (t60) REVERT: KJ 82 LYS cc_start: 0.9030 (mmmm) cc_final: 0.8795 (mmmt) REVERT: KJ 93 MET cc_start: 0.8766 (mmm) cc_final: 0.8529 (mmm) REVERT: LA 38 TYR cc_start: 0.6986 (m-80) cc_final: 0.6455 (m-80) REVERT: LA 45 LYS cc_start: 0.9280 (mptt) cc_final: 0.9032 (mmtp) REVERT: LA 82 LYS cc_start: 0.9156 (mmtt) cc_final: 0.8597 (mmtm) REVERT: LA 135 PHE cc_start: 0.8102 (m-80) cc_final: 0.7784 (m-80) REVERT: LB 42 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7729 (mm-30) REVERT: LB 45 LYS cc_start: 0.8789 (mtmm) cc_final: 0.8362 (mtmm) REVERT: LB 82 LYS cc_start: 0.9031 (mttt) cc_final: 0.8555 (mptt) REVERT: LC 45 LYS cc_start: 0.8875 (mptt) cc_final: 0.8398 (mptt) REVERT: LD 63 ILE cc_start: 0.9304 (mt) cc_final: 0.9025 (tt) REVERT: LD 118 GLU cc_start: 0.7737 (tt0) cc_final: 0.7437 (tt0) REVERT: LE 120 LYS cc_start: 0.8216 (mmmt) cc_final: 0.7918 (mmtp) REVERT: LF 70 GLN cc_start: 0.8847 (mt0) cc_final: 0.8436 (mt0) REVERT: LG 84 TRP cc_start: 0.9236 (OUTLIER) cc_final: 0.8008 (t60) REVERT: LH 84 TRP cc_start: 0.9249 (OUTLIER) cc_final: 0.8722 (t60) REVERT: LH 92 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7611 (tp30) REVERT: LH 141 ASP cc_start: 0.7667 (m-30) cc_final: 0.7402 (m-30) REVERT: LJ 42 GLU cc_start: 0.8804 (mm-30) cc_final: 0.8380 (mm-30) outliers start: 430 outliers final: 321 residues processed: 2941 average time/residue: 1.1676 time to fit residues: 6002.2291 Evaluate side-chains 2982 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 2610 time to evaluate : 11.103 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AE residue 161 ILE Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 63 ILE Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain BA residue 70 GLN Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 54 LEU Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 179 LEU Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 33 THR Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 82 LYS Chi-restraints excluded: chain BI residue 163 LEU Chi-restraints excluded: chain BJ residue 44 SER Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 78 LYS Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 131 VAL Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain CJ residue 137 HIS Chi-restraints excluded: chain CJ residue 160 ASP Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 49 ASN Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DF residue 98 LYS Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 67 THR Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 70 GLN Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 59 THR Chi-restraints excluded: chain DI residue 63 ILE Chi-restraints excluded: chain DI residue 82 LYS Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 127 ARG Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EF residue 161 ILE Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 37 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 70 GLN Chi-restraints excluded: chain EJ residue 97 PHE Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FB residue 140 VAL Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FD residue 195 ILE Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 127 ARG Chi-restraints excluded: chain FE residue 161 ILE Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 52 LEU Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 133 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 50 LEU Chi-restraints excluded: chain FH residue 66 ASP Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 97 PHE Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 41 SER Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 133 SER Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 49 ASN Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 161 ILE Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 45 LYS Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 59 THR Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HG residue 35 HIS Chi-restraints excluded: chain HG residue 51 SER Chi-restraints excluded: chain HG residue 64 THR Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 84 TRP Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 33 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 79 HIS Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 67 THR Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 73 GLU Chi-restraints excluded: chain IA residue 133 SER Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain ID residue 67 THR Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 161 ILE Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 67 THR Chi-restraints excluded: chain IG residue 70 GLN Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 99 SER Chi-restraints excluded: chain IG residue 171 GLU Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 68 LEU Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 63 ILE Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 59 THR Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 81 ASN Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 161 ILE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 52 LEU Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 174 VAL Chi-restraints excluded: chain JJ residue 63 ILE Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KC residue 141 ASP Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KG residue 149 ASP Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 158 GLU Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 63 ILE Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain KJ residue 78 LYS Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 73 GLU Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 122 THR Chi-restraints excluded: chain LB residue 137 HIS Chi-restraints excluded: chain LC residue 53 GLU Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 92 GLU Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 36 PHE Chi-restraints excluded: chain LJ residue 66 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 4.9990 chunk 1061 optimal weight: 9.9990 chunk 1709 optimal weight: 9.9990 chunk 1043 optimal weight: 8.9990 chunk 811 optimal weight: 0.9990 chunk 1188 optimal weight: 6.9990 chunk 1793 optimal weight: 0.7980 chunk 1650 optimal weight: 20.0000 chunk 1427 optimal weight: 2.9990 chunk 148 optimal weight: 5.9990 chunk 1103 optimal weight: 5.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 70 GLN AF 79 HIS ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 137 HIS BA 136 ASN ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BJ 79 HIS CC 35 HIS CE 70 GLN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 79 HIS ** DB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 35 HIS DE 154 HIS DJ 79 HIS DJ 136 ASN EA 35 HIS ** EB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EE 79 HIS EE 154 HIS EI 70 GLN EJ 79 HIS ** FC 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FJ 79 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS GD 136 ASN ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GI 137 HIS GJ 79 HIS HA 35 HIS HA 136 ASN HD 49 ASN HI 137 HIS HJ 79 HIS IC 35 HIS ** IE 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 70 GLN IJ 79 HIS JA 35 HIS ** JF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** JF 136 ASN JJ 79 HIS ** KB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KD 137 HIS KE 154 HIS ** KF 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** KF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KI 95 ASN KJ 79 HIS LA 35 HIS LA 136 ASN ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 137 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LH 70 GLN LI 95 ASN LJ 79 HIS Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.4216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 143472 Z= 0.308 Angle : 0.589 18.158 193512 Z= 0.308 Chirality : 0.045 0.290 22428 Planarity : 0.004 0.065 24852 Dihedral : 4.231 67.235 19988 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 10.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 3.18 % Allowed : 18.94 % Favored : 77.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.19 (0.07), residues: 18060 helix: 2.47 (0.05), residues: 9612 sheet: 0.19 (0.08), residues: 4248 loop : 0.54 (0.10), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRPAJ 84 HIS 0.010 0.001 HISHA 35 PHE 0.036 0.002 PHEEE 36 TYR 0.024 0.001 TYREE 38 ARG 0.014 0.000 ARGLD 142 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3033 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 2572 time to evaluate : 11.993 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 38 TYR cc_start: 0.7244 (m-80) cc_final: 0.6766 (m-80) REVERT: AA 82 LYS cc_start: 0.9261 (mmtt) cc_final: 0.8624 (mmtm) REVERT: AA 93 MET cc_start: 0.8891 (mmm) cc_final: 0.8609 (mmt) REVERT: AA 149 ASP cc_start: 0.8553 (t0) cc_final: 0.8289 (t0) REVERT: AB 45 LYS cc_start: 0.8640 (mttp) cc_final: 0.8213 (mmtm) REVERT: AB 149 ASP cc_start: 0.8708 (t0) cc_final: 0.8192 (t0) REVERT: AD 120 LYS cc_start: 0.7957 (mttm) cc_final: 0.7734 (mmtp) REVERT: AE 42 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7975 (tp30) REVERT: AE 95 ASN cc_start: 0.7536 (m-40) cc_final: 0.7101 (m110) REVERT: AE 149 ASP cc_start: 0.8796 (m-30) cc_final: 0.8531 (m-30) REVERT: AE 186 ASP cc_start: 0.7899 (m-30) cc_final: 0.7695 (m-30) REVERT: AF 100 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8893 (mp) REVERT: AF 135 PHE cc_start: 0.8402 (m-80) cc_final: 0.8026 (m-10) REVERT: AH 67 THR cc_start: 0.9052 (p) cc_final: 0.8839 (t) REVERT: AH 84 TRP cc_start: 0.9268 (OUTLIER) cc_final: 0.7951 (t60) REVERT: AH 149 ASP cc_start: 0.8711 (t0) cc_final: 0.8331 (t0) REVERT: AI 81 ASN cc_start: 0.8006 (OUTLIER) cc_final: 0.7411 (p0) REVERT: AI 82 LYS cc_start: 0.8895 (mmmm) cc_final: 0.8618 (mmtm) REVERT: AJ 36 PHE cc_start: 0.7209 (t80) cc_final: 0.6770 (t80) REVERT: AJ 82 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8717 (mmtt) REVERT: AJ 141 ASP cc_start: 0.8219 (m-30) cc_final: 0.7865 (t0) REVERT: BA 38 TYR cc_start: 0.7640 (m-80) cc_final: 0.7295 (m-80) REVERT: BA 70 GLN cc_start: 0.7883 (OUTLIER) cc_final: 0.7406 (pm20) REVERT: BA 82 LYS cc_start: 0.9384 (mmtt) cc_final: 0.8948 (mmtm) REVERT: BA 137 HIS cc_start: 0.8446 (p90) cc_final: 0.8185 (p90) REVERT: BB 45 LYS cc_start: 0.9074 (mttp) cc_final: 0.8817 (mttp) REVERT: BB 60 PHE cc_start: 0.8955 (t80) cc_final: 0.8648 (t80) REVERT: BB 171 GLU cc_start: 0.8031 (mp0) cc_final: 0.7692 (mp0) REVERT: BC 136 ASN cc_start: 0.8284 (m-40) cc_final: 0.7775 (m-40) REVERT: BC 141 ASP cc_start: 0.8545 (OUTLIER) cc_final: 0.8264 (m-30) REVERT: BD 45 LYS cc_start: 0.9012 (mtmm) cc_final: 0.8639 (mtmm) REVERT: BD 135 PHE cc_start: 0.7883 (t80) cc_final: 0.7606 (t80) REVERT: BD 145 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8119 (pt0) REVERT: BE 95 ASN cc_start: 0.7509 (m-40) cc_final: 0.7241 (m110) REVERT: BE 120 LYS cc_start: 0.8183 (mmtm) cc_final: 0.7750 (mmmt) REVERT: BG 93 MET cc_start: 0.9174 (mmm) cc_final: 0.8716 (mmm) REVERT: BG 145 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7461 (mt-10) REVERT: BH 84 TRP cc_start: 0.9323 (OUTLIER) cc_final: 0.9057 (t60) REVERT: BI 45 LYS cc_start: 0.8953 (mttt) cc_final: 0.8584 (mtpp) REVERT: BI 82 LYS cc_start: 0.8856 (mmtm) cc_final: 0.8456 (mmmm) REVERT: BI 186 ASP cc_start: 0.8350 (m-30) cc_final: 0.7972 (m-30) REVERT: BJ 82 LYS cc_start: 0.9207 (mmmt) cc_final: 0.8566 (mmtt) REVERT: BJ 93 MET cc_start: 0.8706 (mmm) cc_final: 0.8461 (mmm) REVERT: BJ 133 SER cc_start: 0.9252 (OUTLIER) cc_final: 0.9012 (p) REVERT: CA 45 LYS cc_start: 0.8946 (mptt) cc_final: 0.8715 (mmtp) REVERT: CA 82 LYS cc_start: 0.9230 (mmtt) cc_final: 0.8640 (mmtm) REVERT: CA 93 MET cc_start: 0.8712 (mmm) cc_final: 0.8320 (mmm) REVERT: CA 137 HIS cc_start: 0.8215 (p90) cc_final: 0.7883 (p90) REVERT: CA 149 ASP cc_start: 0.8425 (t0) cc_final: 0.8172 (t0) REVERT: CB 42 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7741 (mm-30) REVERT: CB 73 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8816 (pp20) REVERT: CB 82 LYS cc_start: 0.8755 (mmmm) cc_final: 0.7918 (mmtt) REVERT: CD 182 LYS cc_start: 0.8586 (ttmm) cc_final: 0.7798 (mtmm) REVERT: CE 98 LYS cc_start: 0.8806 (pttp) cc_final: 0.8491 (ptmm) REVERT: CE 141 ASP cc_start: 0.8274 (t0) cc_final: 0.8062 (t0) REVERT: CF 70 GLN cc_start: 0.8880 (mt0) cc_final: 0.8494 (mt0) REVERT: CG 78 LYS cc_start: 0.9182 (ptmm) cc_final: 0.8977 (ptmm) REVERT: CH 84 TRP cc_start: 0.9200 (OUTLIER) cc_final: 0.8084 (t60) REVERT: CH 196 ARG cc_start: 0.7817 (OUTLIER) cc_final: 0.7138 (mtt-85) REVERT: CI 81 ASN cc_start: 0.8275 (OUTLIER) cc_final: 0.7685 (p0) REVERT: CI 93 MET cc_start: 0.8920 (mmm) cc_final: 0.8488 (mmm) REVERT: CJ 45 LYS cc_start: 0.9161 (ttmm) cc_final: 0.8896 (ttmm) REVERT: CJ 53 GLU cc_start: 0.7785 (tp30) cc_final: 0.7497 (tm-30) REVERT: CJ 60 PHE cc_start: 0.9123 (t80) cc_final: 0.8880 (t80) REVERT: CJ 84 TRP cc_start: 0.8256 (t-100) cc_final: 0.7690 (t-100) REVERT: CJ 160 ASP cc_start: 0.7976 (OUTLIER) cc_final: 0.7722 (t70) REVERT: DA 82 LYS cc_start: 0.9279 (mmtt) cc_final: 0.8742 (mmtm) REVERT: DA 135 PHE cc_start: 0.8089 (m-10) cc_final: 0.7880 (m-80) REVERT: DB 93 MET cc_start: 0.8867 (mmm) cc_final: 0.8598 (mmm) REVERT: DB 137 HIS cc_start: 0.4560 (OUTLIER) cc_final: 0.3954 (m-70) REVERT: DB 149 ASP cc_start: 0.8801 (t0) cc_final: 0.8517 (t0) REVERT: DC 93 MET cc_start: 0.9089 (mmm) cc_final: 0.8573 (mmm) REVERT: DC 136 ASN cc_start: 0.7872 (m-40) cc_final: 0.7109 (m-40) REVERT: DD 63 ILE cc_start: 0.9255 (mt) cc_final: 0.9008 (tt) REVERT: DE 127 ARG cc_start: 0.8204 (OUTLIER) cc_final: 0.7570 (mpp80) REVERT: DG 141 ASP cc_start: 0.7601 (p0) cc_final: 0.6878 (p0) REVERT: DG 145 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7285 (mt-10) REVERT: DG 160 ASP cc_start: 0.8758 (m-30) cc_final: 0.8403 (m-30) REVERT: DH 84 TRP cc_start: 0.9335 (OUTLIER) cc_final: 0.7998 (t60) REVERT: DI 42 GLU cc_start: 0.7788 (tp30) cc_final: 0.7548 (tp30) REVERT: DI 45 LYS cc_start: 0.8880 (mttt) cc_final: 0.8592 (mtpp) REVERT: DI 186 ASP cc_start: 0.8418 (m-30) cc_final: 0.8063 (m-30) REVERT: DJ 137 HIS cc_start: 0.7470 (p90) cc_final: 0.7245 (p90) REVERT: DJ 160 ASP cc_start: 0.8496 (m-30) cc_final: 0.8286 (p0) REVERT: EA 63 ILE cc_start: 0.9349 (mt) cc_final: 0.8868 (tt) REVERT: EA 82 LYS cc_start: 0.9284 (mmtt) cc_final: 0.8871 (mmtm) REVERT: EB 45 LYS cc_start: 0.8954 (mtmm) cc_final: 0.8396 (mmtm) REVERT: EB 137 HIS cc_start: 0.4731 (OUTLIER) cc_final: 0.4416 (m-70) REVERT: EB 145 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8770 (tp30) REVERT: EC 42 GLU cc_start: 0.8252 (mm-30) cc_final: 0.8030 (mm-30) REVERT: EC 45 LYS cc_start: 0.8478 (mmtt) cc_final: 0.7657 (mmtt) REVERT: ED 42 GLU cc_start: 0.8496 (mm-30) cc_final: 0.7907 (mm-30) REVERT: ED 45 LYS cc_start: 0.8555 (mttt) cc_final: 0.8214 (mtmm) REVERT: ED 63 ILE cc_start: 0.9296 (mm) cc_final: 0.8974 (tt) REVERT: ED 135 PHE cc_start: 0.7708 (t80) cc_final: 0.7151 (t80) REVERT: ED 160 ASP cc_start: 0.8194 (m-30) cc_final: 0.7916 (m-30) REVERT: EE 82 LYS cc_start: 0.9202 (tptm) cc_final: 0.8957 (tptp) REVERT: EF 70 GLN cc_start: 0.8990 (mt0) cc_final: 0.8761 (mt0) REVERT: EF 135 PHE cc_start: 0.8575 (m-80) cc_final: 0.8179 (m-10) REVERT: EH 84 TRP cc_start: 0.9353 (OUTLIER) cc_final: 0.7738 (t60) REVERT: EJ 82 LYS cc_start: 0.9115 (mmmt) cc_final: 0.8851 (mmtt) REVERT: FA 38 TYR cc_start: 0.7386 (m-80) cc_final: 0.6501 (t80) REVERT: FA 82 LYS cc_start: 0.9248 (mmtt) cc_final: 0.8624 (mmtm) REVERT: FB 45 LYS cc_start: 0.8559 (mttp) cc_final: 0.8249 (mmtm) REVERT: FB 114 MET cc_start: 0.8743 (ptp) cc_final: 0.8497 (ptm) REVERT: FC 42 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7935 (mm-30) REVERT: FE 127 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7416 (mtm-85) REVERT: FE 141 ASP cc_start: 0.8205 (t0) cc_final: 0.7968 (t70) REVERT: FF 52 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8631 (mm) REVERT: FF 70 GLN cc_start: 0.8870 (mt0) cc_final: 0.8529 (mp10) REVERT: FF 135 PHE cc_start: 0.7969 (t80) cc_final: 0.7682 (t80) REVERT: FF 136 ASN cc_start: 0.8463 (m-40) cc_final: 0.7832 (m-40) REVERT: FF 141 ASP cc_start: 0.8157 (m-30) cc_final: 0.7793 (m-30) REVERT: FG 84 TRP cc_start: 0.9266 (OUTLIER) cc_final: 0.7710 (t60) REVERT: FG 141 ASP cc_start: 0.7569 (p0) cc_final: 0.7240 (p0) REVERT: FH 84 TRP cc_start: 0.9352 (OUTLIER) cc_final: 0.8098 (t60) REVERT: FI 59 THR cc_start: 0.9581 (m) cc_final: 0.9335 (p) REVERT: FJ 36 PHE cc_start: 0.7239 (t80) cc_final: 0.6831 (t80) REVERT: FJ 82 LYS cc_start: 0.9101 (mptt) cc_final: 0.8849 (mmmt) REVERT: FJ 97 PHE cc_start: 0.9136 (OUTLIER) cc_final: 0.8728 (m-80) REVERT: FJ 135 PHE cc_start: 0.7783 (t80) cc_final: 0.7440 (t80) REVERT: GA 45 LYS cc_start: 0.8998 (mmtm) cc_final: 0.8683 (mmtm) REVERT: GA 82 LYS cc_start: 0.9253 (mmtt) cc_final: 0.8691 (mmtm) REVERT: GB 45 LYS cc_start: 0.8998 (mttm) cc_final: 0.8756 (mmtm) REVERT: GB 53 GLU cc_start: 0.7837 (mt-10) cc_final: 0.7578 (mt-10) REVERT: GB 93 MET cc_start: 0.8993 (mmm) cc_final: 0.8511 (mmm) REVERT: GB 158 GLU cc_start: 0.8457 (tp30) cc_final: 0.8077 (tp30) REVERT: GC 93 MET cc_start: 0.8988 (mmm) cc_final: 0.8628 (mmm) REVERT: GD 145 GLU cc_start: 0.8534 (mm-30) cc_final: 0.8291 (pt0) REVERT: GE 93 MET cc_start: 0.9177 (mmm) cc_final: 0.8862 (mmm) REVERT: GE 120 LYS cc_start: 0.8402 (mmmt) cc_final: 0.8141 (mmtp) REVERT: GF 135 PHE cc_start: 0.8574 (m-80) cc_final: 0.8286 (m-80) REVERT: GF 141 ASP cc_start: 0.8328 (m-30) cc_final: 0.7955 (m-30) REVERT: GF 149 ASP cc_start: 0.8832 (t0) cc_final: 0.8469 (t0) REVERT: GF 161 ILE cc_start: 0.9189 (OUTLIER) cc_final: 0.8937 (mp) REVERT: GH 84 TRP cc_start: 0.9395 (OUTLIER) cc_final: 0.8291 (t60) REVERT: GI 93 MET cc_start: 0.8940 (mmm) cc_final: 0.8643 (mmm) REVERT: GJ 36 PHE cc_start: 0.7503 (t80) cc_final: 0.7153 (t80) REVERT: GJ 82 LYS cc_start: 0.9084 (mmmm) cc_final: 0.8707 (mmtt) REVERT: GJ 93 MET cc_start: 0.8920 (mmm) cc_final: 0.8535 (mmm) REVERT: GJ 120 LYS cc_start: 0.7620 (mttt) cc_final: 0.7175 (mmtt) REVERT: GJ 160 ASP cc_start: 0.8485 (m-30) cc_final: 0.8047 (p0) REVERT: HA 38 TYR cc_start: 0.7539 (m-80) cc_final: 0.6731 (m-80) REVERT: HA 45 LYS cc_start: 0.8964 (mmtp) cc_final: 0.8633 (mmtm) REVERT: HA 82 LYS cc_start: 0.9322 (mmtt) cc_final: 0.8982 (mmtm) REVERT: HA 137 HIS cc_start: 0.8275 (p90) cc_final: 0.7987 (p90) REVERT: HA 186 ASP cc_start: 0.8222 (m-30) cc_final: 0.7763 (m-30) REVERT: HB 45 LYS cc_start: 0.9014 (mtmm) cc_final: 0.8746 (mtmm) REVERT: HB 53 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7442 (mt-10) REVERT: HC 45 LYS cc_start: 0.8515 (mmtm) cc_final: 0.8223 (mmtt) REVERT: HC 93 MET cc_start: 0.9071 (mmm) cc_final: 0.8663 (tpp) REVERT: HC 149 ASP cc_start: 0.8390 (t0) cc_final: 0.8168 (t0) REVERT: HD 45 LYS cc_start: 0.9177 (mppt) cc_final: 0.8966 (mtmm) REVERT: HD 63 ILE cc_start: 0.9341 (mt) cc_final: 0.9043 (tt) REVERT: HD 135 PHE cc_start: 0.7778 (t80) cc_final: 0.7485 (t80) REVERT: HD 149 ASP cc_start: 0.8493 (t70) cc_final: 0.8054 (t0) REVERT: HD 191 ILE cc_start: 0.9297 (mm) cc_final: 0.8861 (tt) REVERT: HE 44 SER cc_start: 0.9489 (m) cc_final: 0.9124 (p) REVERT: HE 45 LYS cc_start: 0.9324 (tttt) cc_final: 0.8932 (mtpp) REVERT: HE 95 ASN cc_start: 0.7666 (m-40) cc_final: 0.7452 (m110) REVERT: HF 70 GLN cc_start: 0.8849 (mt0) cc_final: 0.8524 (mt0) REVERT: HF 141 ASP cc_start: 0.8081 (m-30) cc_final: 0.7821 (m-30) REVERT: HF 169 SER cc_start: 0.8927 (m) cc_final: 0.8619 (t) REVERT: HG 78 LYS cc_start: 0.9186 (ptmm) cc_final: 0.8934 (ptmm) REVERT: HG 84 TRP cc_start: 0.9216 (OUTLIER) cc_final: 0.8203 (t60) REVERT: HG 127 ARG cc_start: 0.8108 (ttm110) cc_final: 0.7505 (mpp80) REVERT: HG 179 LEU cc_start: 0.9489 (OUTLIER) cc_final: 0.9240 (tt) REVERT: HH 84 TRP cc_start: 0.9333 (OUTLIER) cc_final: 0.8152 (t60) REVERT: HH 141 ASP cc_start: 0.7961 (m-30) cc_final: 0.7478 (m-30) REVERT: HI 70 GLN cc_start: 0.8724 (pt0) cc_final: 0.8249 (pt0) REVERT: HI 186 ASP cc_start: 0.8353 (m-30) cc_final: 0.8055 (m-30) REVERT: HJ 36 PHE cc_start: 0.7141 (t80) cc_final: 0.6798 (t80) REVERT: HJ 82 LYS cc_start: 0.9134 (mmmt) cc_final: 0.8916 (mmmt) REVERT: IA 38 TYR cc_start: 0.7429 (m-80) cc_final: 0.6971 (m-80) REVERT: IA 82 LYS cc_start: 0.9383 (mmtt) cc_final: 0.9047 (mmtm) REVERT: IA 93 MET cc_start: 0.8645 (mmm) cc_final: 0.8399 (mmp) REVERT: IA 134 ARG cc_start: 0.8428 (tpp80) cc_final: 0.8203 (ttm-80) REVERT: IB 78 LYS cc_start: 0.7721 (ptmm) cc_final: 0.7458 (tmmt) REVERT: IB 137 HIS cc_start: 0.4649 (OUTLIER) cc_final: 0.3941 (t-90) REVERT: IB 149 ASP cc_start: 0.8831 (t0) cc_final: 0.8525 (t0) REVERT: IC 45 LYS cc_start: 0.8575 (mptt) cc_final: 0.8183 (mptt) REVERT: ID 45 LYS cc_start: 0.9017 (mttt) cc_final: 0.8706 (mttp) REVERT: ID 72 ILE cc_start: 0.8984 (mt) cc_final: 0.8701 (tt) REVERT: ID 145 GLU cc_start: 0.8565 (mm-30) cc_final: 0.8268 (pt0) REVERT: IE 42 GLU cc_start: 0.8591 (mm-30) cc_final: 0.7951 (tp30) REVERT: IE 114 MET cc_start: 0.8594 (ptt) cc_final: 0.8342 (ptm) REVERT: IE 161 ILE cc_start: 0.8610 (OUTLIER) cc_final: 0.8345 (mm) REVERT: IF 35 HIS cc_start: 0.6967 (OUTLIER) cc_final: 0.6409 (p-80) REVERT: IF 36 PHE cc_start: 0.8149 (t80) cc_final: 0.7625 (t80) REVERT: IG 82 LYS cc_start: 0.9298 (mmmt) cc_final: 0.8969 (mttt) REVERT: IG 84 TRP cc_start: 0.9285 (OUTLIER) cc_final: 0.7418 (t60) REVERT: IG 127 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7803 (mtm-85) REVERT: IH 69 GLU cc_start: 0.8322 (mm-30) cc_final: 0.8044 (mp0) REVERT: IH 84 TRP cc_start: 0.9291 (OUTLIER) cc_final: 0.8230 (t60) REVERT: IH 149 ASP cc_start: 0.8825 (t70) cc_final: 0.8222 (t0) REVERT: II 169 SER cc_start: 0.8994 (OUTLIER) cc_final: 0.8790 (t) REVERT: IJ 42 GLU cc_start: 0.8981 (OUTLIER) cc_final: 0.8768 (mm-30) REVERT: IJ 97 PHE cc_start: 0.9166 (OUTLIER) cc_final: 0.8855 (m-80) REVERT: JA 45 LYS cc_start: 0.9146 (mttp) cc_final: 0.8828 (mptt) REVERT: JA 82 LYS cc_start: 0.9233 (mmtt) cc_final: 0.8653 (mmtm) REVERT: JA 128 PHE cc_start: 0.8733 (m-80) cc_final: 0.8385 (m-10) REVERT: JA 135 PHE cc_start: 0.8194 (m-80) cc_final: 0.7877 (m-80) REVERT: JC 45 LYS cc_start: 0.8859 (mptt) cc_final: 0.8589 (mmtp) REVERT: JD 120 LYS cc_start: 0.8214 (mttm) cc_final: 0.7918 (mmtt) REVERT: JD 149 ASP cc_start: 0.8370 (t0) cc_final: 0.7852 (t0) REVERT: JE 42 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8318 (mm-30) REVERT: JE 95 ASN cc_start: 0.7711 (m-40) cc_final: 0.7500 (m110) REVERT: JE 120 LYS cc_start: 0.8408 (mmmt) cc_final: 0.7747 (mtmt) REVERT: JE 141 ASP cc_start: 0.8238 (t0) cc_final: 0.7780 (t0) REVERT: JE 161 ILE cc_start: 0.8778 (OUTLIER) cc_final: 0.8557 (mt) REVERT: JF 52 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8793 (mm) REVERT: JF 72 ILE cc_start: 0.9119 (OUTLIER) cc_final: 0.8886 (pt) REVERT: JF 141 ASP cc_start: 0.8186 (m-30) cc_final: 0.7879 (m-30) REVERT: JG 141 ASP cc_start: 0.7608 (p0) cc_final: 0.7256 (p0) REVERT: JH 67 THR cc_start: 0.9168 (p) cc_final: 0.8859 (t) REVERT: JH 84 TRP cc_start: 0.9344 (OUTLIER) cc_final: 0.8721 (t60) REVERT: JI 98 LYS cc_start: 0.8774 (ttmt) cc_final: 0.8571 (mtmt) REVERT: JJ 49 ASN cc_start: 0.9036 (t0) cc_final: 0.8689 (t0) REVERT: JJ 186 ASP cc_start: 0.7987 (m-30) cc_final: 0.7726 (m-30) REVERT: KA 82 LYS cc_start: 0.9252 (mmtt) cc_final: 0.8757 (mmtm) REVERT: KA 135 PHE cc_start: 0.8067 (m-80) cc_final: 0.7613 (m-80) REVERT: KB 145 GLU cc_start: 0.9057 (tp30) cc_final: 0.8856 (tp30) REVERT: KB 149 ASP cc_start: 0.8879 (t0) cc_final: 0.8606 (t0) REVERT: KC 136 ASN cc_start: 0.8311 (m-40) cc_final: 0.7931 (m110) REVERT: KC 182 LYS cc_start: 0.8226 (ttmm) cc_final: 0.7975 (ttmm) REVERT: KD 93 MET cc_start: 0.9171 (tpp) cc_final: 0.8585 (mmt) REVERT: KD 135 PHE cc_start: 0.7755 (t80) cc_final: 0.7234 (t80) REVERT: KD 191 ILE cc_start: 0.9335 (mt) cc_final: 0.9018 (tt) REVERT: KE 35 HIS cc_start: 0.7653 (OUTLIER) cc_final: 0.7072 (p-80) REVERT: KE 60 PHE cc_start: 0.8263 (t80) cc_final: 0.8042 (t80) REVERT: KE 73 GLU cc_start: 0.8495 (tp30) cc_final: 0.8080 (mt-10) REVERT: KE 135 PHE cc_start: 0.8273 (t80) cc_final: 0.8067 (t80) REVERT: KE 141 ASP cc_start: 0.8056 (t0) cc_final: 0.7714 (t0) REVERT: KF 63 ILE cc_start: 0.9308 (mm) cc_final: 0.8932 (tp) REVERT: KF 70 GLN cc_start: 0.9030 (mt0) cc_final: 0.8591 (mt0) REVERT: KF 78 LYS cc_start: 0.7370 (tmtt) cc_final: 0.6820 (tmtt) REVERT: KG 84 TRP cc_start: 0.9319 (OUTLIER) cc_final: 0.7692 (t60) REVERT: KG 127 ARG cc_start: 0.7583 (OUTLIER) cc_final: 0.7343 (mtt-85) REVERT: KH 84 TRP cc_start: 0.9287 (OUTLIER) cc_final: 0.8673 (t60) REVERT: KJ 36 PHE cc_start: 0.7313 (t80) cc_final: 0.6963 (t80) REVERT: KJ 82 LYS cc_start: 0.9062 (mmmm) cc_final: 0.8832 (mmmt) REVERT: KJ 93 MET cc_start: 0.8777 (mmm) cc_final: 0.8559 (mmm) REVERT: LA 38 TYR cc_start: 0.7232 (m-80) cc_final: 0.6671 (m-80) REVERT: LA 45 LYS cc_start: 0.9236 (mptt) cc_final: 0.8918 (mmtp) REVERT: LA 82 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8666 (mmtm) REVERT: LB 42 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7420 (mm-30) REVERT: LB 45 LYS cc_start: 0.8750 (mtmm) cc_final: 0.8187 (mttp) REVERT: LB 82 LYS cc_start: 0.9152 (mttt) cc_final: 0.8776 (mptt) REVERT: LB 137 HIS cc_start: 0.4618 (OUTLIER) cc_final: 0.4283 (m-70) REVERT: LC 45 LYS cc_start: 0.8889 (mptt) cc_final: 0.8402 (mptt) REVERT: LD 63 ILE cc_start: 0.9296 (mt) cc_final: 0.8997 (tt) REVERT: LE 101 ARG cc_start: 0.8129 (ttm110) cc_final: 0.7797 (mtt-85) REVERT: LE 120 LYS cc_start: 0.8285 (mmmt) cc_final: 0.8007 (mmtp) REVERT: LE 141 ASP cc_start: 0.8115 (t0) cc_final: 0.7699 (t0) REVERT: LF 70 GLN cc_start: 0.8946 (mt0) cc_final: 0.8542 (mt0) REVERT: LG 84 TRP cc_start: 0.9288 (OUTLIER) cc_final: 0.7979 (t60) REVERT: LG 145 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7269 (mt-10) REVERT: LH 84 TRP cc_start: 0.9313 (OUTLIER) cc_final: 0.8830 (t60) REVERT: LH 92 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7677 (tp30) REVERT: LJ 42 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8444 (mm-30) outliers start: 461 outliers final: 380 residues processed: 2838 average time/residue: 1.1650 time to fit residues: 5778.8921 Evaluate side-chains 2942 residues out of total 14484 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 2515 time to evaluate : 11.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 59 THR Chi-restraints excluded: chain AA residue 133 SER Chi-restraints excluded: chain AB residue 99 SER Chi-restraints excluded: chain AB residue 122 THR Chi-restraints excluded: chain AB residue 169 SER Chi-restraints excluded: chain AC residue 51 SER Chi-restraints excluded: chain AC residue 67 THR Chi-restraints excluded: chain AC residue 122 THR Chi-restraints excluded: chain AC residue 195 ILE Chi-restraints excluded: chain AD residue 33 THR Chi-restraints excluded: chain AD residue 66 ASP Chi-restraints excluded: chain AD residue 67 THR Chi-restraints excluded: chain AE residue 35 HIS Chi-restraints excluded: chain AE residue 66 ASP Chi-restraints excluded: chain AF residue 35 HIS Chi-restraints excluded: chain AF residue 64 THR Chi-restraints excluded: chain AF residue 77 THR Chi-restraints excluded: chain AF residue 100 LEU Chi-restraints excluded: chain AG residue 63 ILE Chi-restraints excluded: chain AG residue 67 THR Chi-restraints excluded: chain AG residue 70 GLN Chi-restraints excluded: chain AG residue 99 SER Chi-restraints excluded: chain AG residue 174 VAL Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 42 GLU Chi-restraints excluded: chain AH residue 50 LEU Chi-restraints excluded: chain AH residue 84 TRP Chi-restraints excluded: chain AH residue 133 SER Chi-restraints excluded: chain AI residue 52 LEU Chi-restraints excluded: chain AI residue 81 ASN Chi-restraints excluded: chain AJ residue 59 THR Chi-restraints excluded: chain AJ residue 63 ILE Chi-restraints excluded: chain AJ residue 66 ASP Chi-restraints excluded: chain AJ residue 67 THR Chi-restraints excluded: chain AJ residue 97 PHE Chi-restraints excluded: chain BA residue 68 LEU Chi-restraints excluded: chain BA residue 70 GLN Chi-restraints excluded: chain BA residue 120 LYS Chi-restraints excluded: chain BA residue 133 SER Chi-restraints excluded: chain BB residue 64 THR Chi-restraints excluded: chain BB residue 81 ASN Chi-restraints excluded: chain BB residue 137 HIS Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BC residue 64 THR Chi-restraints excluded: chain BC residue 67 THR Chi-restraints excluded: chain BC residue 133 SER Chi-restraints excluded: chain BC residue 137 HIS Chi-restraints excluded: chain BC residue 141 ASP Chi-restraints excluded: chain BD residue 33 THR Chi-restraints excluded: chain BD residue 66 ASP Chi-restraints excluded: chain BD residue 81 ASN Chi-restraints excluded: chain BE residue 35 HIS Chi-restraints excluded: chain BE residue 66 ASP Chi-restraints excluded: chain BF residue 35 HIS Chi-restraints excluded: chain BF residue 77 THR Chi-restraints excluded: chain BG residue 41 SER Chi-restraints excluded: chain BG residue 54 LEU Chi-restraints excluded: chain BG residue 63 ILE Chi-restraints excluded: chain BG residue 67 THR Chi-restraints excluded: chain BG residue 133 SER Chi-restraints excluded: chain BG residue 184 ASP Chi-restraints excluded: chain BH residue 33 THR Chi-restraints excluded: chain BH residue 45 LYS Chi-restraints excluded: chain BH residue 84 TRP Chi-restraints excluded: chain BH residue 158 GLU Chi-restraints excluded: chain BI residue 114 MET Chi-restraints excluded: chain BI residue 163 LEU Chi-restraints excluded: chain BJ residue 66 ASP Chi-restraints excluded: chain BJ residue 78 LYS Chi-restraints excluded: chain BJ residue 133 SER Chi-restraints excluded: chain CA residue 133 SER Chi-restraints excluded: chain CB residue 63 ILE Chi-restraints excluded: chain CB residue 64 THR Chi-restraints excluded: chain CB residue 169 SER Chi-restraints excluded: chain CC residue 137 HIS Chi-restraints excluded: chain CD residue 33 THR Chi-restraints excluded: chain CD residue 66 ASP Chi-restraints excluded: chain CD residue 67 THR Chi-restraints excluded: chain CD residue 122 THR Chi-restraints excluded: chain CD residue 191 ILE Chi-restraints excluded: chain CE residue 35 HIS Chi-restraints excluded: chain CE residue 66 ASP Chi-restraints excluded: chain CF residue 35 HIS Chi-restraints excluded: chain CF residue 64 THR Chi-restraints excluded: chain CF residue 77 THR Chi-restraints excluded: chain CG residue 63 ILE Chi-restraints excluded: chain CG residue 67 THR Chi-restraints excluded: chain CG residue 70 GLN Chi-restraints excluded: chain CG residue 133 SER Chi-restraints excluded: chain CG residue 174 VAL Chi-restraints excluded: chain CH residue 37 ASP Chi-restraints excluded: chain CH residue 44 SER Chi-restraints excluded: chain CH residue 70 GLN Chi-restraints excluded: chain CH residue 84 TRP Chi-restraints excluded: chain CH residue 122 THR Chi-restraints excluded: chain CH residue 131 VAL Chi-restraints excluded: chain CH residue 133 SER Chi-restraints excluded: chain CH residue 196 ARG Chi-restraints excluded: chain CI residue 81 ASN Chi-restraints excluded: chain CI residue 169 SER Chi-restraints excluded: chain CJ residue 59 THR Chi-restraints excluded: chain CJ residue 64 THR Chi-restraints excluded: chain CJ residue 66 ASP Chi-restraints excluded: chain CJ residue 79 HIS Chi-restraints excluded: chain CJ residue 97 PHE Chi-restraints excluded: chain CJ residue 137 HIS Chi-restraints excluded: chain CJ residue 160 ASP Chi-restraints excluded: chain DA residue 68 LEU Chi-restraints excluded: chain DB residue 39 ILE Chi-restraints excluded: chain DB residue 99 SER Chi-restraints excluded: chain DB residue 137 HIS Chi-restraints excluded: chain DB residue 169 SER Chi-restraints excluded: chain DC residue 64 THR Chi-restraints excluded: chain DC residue 141 ASP Chi-restraints excluded: chain DD residue 33 THR Chi-restraints excluded: chain DD residue 67 THR Chi-restraints excluded: chain DD residue 158 GLU Chi-restraints excluded: chain DD residue 182 LYS Chi-restraints excluded: chain DE residue 35 HIS Chi-restraints excluded: chain DE residue 66 ASP Chi-restraints excluded: chain DE residue 99 SER Chi-restraints excluded: chain DE residue 127 ARG Chi-restraints excluded: chain DF residue 35 HIS Chi-restraints excluded: chain DF residue 49 ASN Chi-restraints excluded: chain DF residue 51 SER Chi-restraints excluded: chain DF residue 77 THR Chi-restraints excluded: chain DF residue 98 LYS Chi-restraints excluded: chain DG residue 63 ILE Chi-restraints excluded: chain DG residue 67 THR Chi-restraints excluded: chain DG residue 122 THR Chi-restraints excluded: chain DH residue 37 ASP Chi-restraints excluded: chain DH residue 44 SER Chi-restraints excluded: chain DH residue 59 THR Chi-restraints excluded: chain DH residue 84 TRP Chi-restraints excluded: chain DH residue 100 LEU Chi-restraints excluded: chain DH residue 133 SER Chi-restraints excluded: chain DI residue 59 THR Chi-restraints excluded: chain DI residue 63 ILE Chi-restraints excluded: chain DJ residue 59 THR Chi-restraints excluded: chain DJ residue 63 ILE Chi-restraints excluded: chain DJ residue 66 ASP Chi-restraints excluded: chain DJ residue 120 LYS Chi-restraints excluded: chain EA residue 68 LEU Chi-restraints excluded: chain EA residue 127 ARG Chi-restraints excluded: chain EA residue 133 SER Chi-restraints excluded: chain EB residue 64 THR Chi-restraints excluded: chain EB residue 137 HIS Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 137 HIS Chi-restraints excluded: chain ED residue 33 THR Chi-restraints excluded: chain ED residue 60 PHE Chi-restraints excluded: chain ED residue 67 THR Chi-restraints excluded: chain EE residue 66 ASP Chi-restraints excluded: chain EE residue 135 PHE Chi-restraints excluded: chain EE residue 193 VAL Chi-restraints excluded: chain EF residue 35 HIS Chi-restraints excluded: chain EF residue 52 LEU Chi-restraints excluded: chain EF residue 77 THR Chi-restraints excluded: chain EG residue 41 SER Chi-restraints excluded: chain EG residue 63 ILE Chi-restraints excluded: chain EG residue 67 THR Chi-restraints excluded: chain EG residue 99 SER Chi-restraints excluded: chain EG residue 133 SER Chi-restraints excluded: chain EG residue 184 ASP Chi-restraints excluded: chain EH residue 84 TRP Chi-restraints excluded: chain EI residue 68 LEU Chi-restraints excluded: chain EI residue 70 GLN Chi-restraints excluded: chain EJ residue 59 THR Chi-restraints excluded: chain EJ residue 66 ASP Chi-restraints excluded: chain EJ residue 67 THR Chi-restraints excluded: chain EJ residue 97 PHE Chi-restraints excluded: chain FA residue 37 ASP Chi-restraints excluded: chain FA residue 67 THR Chi-restraints excluded: chain FA residue 73 GLU Chi-restraints excluded: chain FA residue 133 SER Chi-restraints excluded: chain FB residue 64 THR Chi-restraints excluded: chain FC residue 37 ASP Chi-restraints excluded: chain FC residue 67 THR Chi-restraints excluded: chain FC residue 68 LEU Chi-restraints excluded: chain FC residue 133 SER Chi-restraints excluded: chain FC residue 137 HIS Chi-restraints excluded: chain FD residue 33 THR Chi-restraints excluded: chain FD residue 67 THR Chi-restraints excluded: chain FE residue 35 HIS Chi-restraints excluded: chain FE residue 67 THR Chi-restraints excluded: chain FE residue 99 SER Chi-restraints excluded: chain FE residue 127 ARG Chi-restraints excluded: chain FE residue 179 LEU Chi-restraints excluded: chain FF residue 35 HIS Chi-restraints excluded: chain FF residue 51 SER Chi-restraints excluded: chain FF residue 52 LEU Chi-restraints excluded: chain FF residue 77 THR Chi-restraints excluded: chain FF residue 133 SER Chi-restraints excluded: chain FF residue 179 LEU Chi-restraints excluded: chain FG residue 41 SER Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 63 ILE Chi-restraints excluded: chain FG residue 67 THR Chi-restraints excluded: chain FG residue 84 TRP Chi-restraints excluded: chain FG residue 127 ARG Chi-restraints excluded: chain FG residue 184 ASP Chi-restraints excluded: chain FH residue 37 ASP Chi-restraints excluded: chain FH residue 50 LEU Chi-restraints excluded: chain FH residue 51 SER Chi-restraints excluded: chain FH residue 70 GLN Chi-restraints excluded: chain FH residue 84 TRP Chi-restraints excluded: chain FI residue 78 LYS Chi-restraints excluded: chain FI residue 122 THR Chi-restraints excluded: chain FJ residue 66 ASP Chi-restraints excluded: chain FJ residue 97 PHE Chi-restraints excluded: chain GA residue 59 THR Chi-restraints excluded: chain GA residue 67 THR Chi-restraints excluded: chain GA residue 68 LEU Chi-restraints excluded: chain GB residue 64 THR Chi-restraints excluded: chain GB residue 169 SER Chi-restraints excluded: chain GC residue 41 SER Chi-restraints excluded: chain GC residue 63 ILE Chi-restraints excluded: chain GC residue 64 THR Chi-restraints excluded: chain GC residue 133 SER Chi-restraints excluded: chain GC residue 137 HIS Chi-restraints excluded: chain GC residue 141 ASP Chi-restraints excluded: chain GD residue 33 THR Chi-restraints excluded: chain GD residue 67 THR Chi-restraints excluded: chain GE residue 35 HIS Chi-restraints excluded: chain GE residue 66 ASP Chi-restraints excluded: chain GE residue 67 THR Chi-restraints excluded: chain GF residue 35 HIS Chi-restraints excluded: chain GF residue 49 ASN Chi-restraints excluded: chain GF residue 51 SER Chi-restraints excluded: chain GF residue 52 LEU Chi-restraints excluded: chain GF residue 77 THR Chi-restraints excluded: chain GF residue 161 ILE Chi-restraints excluded: chain GF residue 179 LEU Chi-restraints excluded: chain GG residue 63 ILE Chi-restraints excluded: chain GG residue 67 THR Chi-restraints excluded: chain GG residue 70 GLN Chi-restraints excluded: chain GG residue 99 SER Chi-restraints excluded: chain GG residue 184 ASP Chi-restraints excluded: chain GH residue 37 ASP Chi-restraints excluded: chain GH residue 44 SER Chi-restraints excluded: chain GH residue 84 TRP Chi-restraints excluded: chain GH residue 158 GLU Chi-restraints excluded: chain GI residue 122 THR Chi-restraints excluded: chain GJ residue 66 ASP Chi-restraints excluded: chain HA residue 133 SER Chi-restraints excluded: chain HB residue 64 THR Chi-restraints excluded: chain HB residue 81 ASN Chi-restraints excluded: chain HB residue 99 SER Chi-restraints excluded: chain HB residue 169 SER Chi-restraints excluded: chain HC residue 41 SER Chi-restraints excluded: chain HC residue 137 HIS Chi-restraints excluded: chain HD residue 33 THR Chi-restraints excluded: chain HD residue 66 ASP Chi-restraints excluded: chain HD residue 67 THR Chi-restraints excluded: chain HD residue 81 ASN Chi-restraints excluded: chain HD residue 122 THR Chi-restraints excluded: chain HE residue 35 HIS Chi-restraints excluded: chain HE residue 99 SER Chi-restraints excluded: chain HE residue 193 VAL Chi-restraints excluded: chain HF residue 35 HIS Chi-restraints excluded: chain HF residue 64 THR Chi-restraints excluded: chain HF residue 77 THR Chi-restraints excluded: chain HG residue 64 THR Chi-restraints excluded: chain HG residue 67 THR Chi-restraints excluded: chain HG residue 70 GLN Chi-restraints excluded: chain HG residue 84 TRP Chi-restraints excluded: chain HG residue 133 SER Chi-restraints excluded: chain HG residue 142 ARG Chi-restraints excluded: chain HG residue 174 VAL Chi-restraints excluded: chain HG residue 179 LEU Chi-restraints excluded: chain HH residue 33 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 44 SER Chi-restraints excluded: chain HH residue 78 LYS Chi-restraints excluded: chain HH residue 84 TRP Chi-restraints excluded: chain HI residue 52 LEU Chi-restraints excluded: chain HI residue 66 ASP Chi-restraints excluded: chain HI residue 122 THR Chi-restraints excluded: chain HJ residue 59 THR Chi-restraints excluded: chain HJ residue 66 ASP Chi-restraints excluded: chain HJ residue 67 THR Chi-restraints excluded: chain HJ residue 78 LYS Chi-restraints excluded: chain IA residue 133 SER Chi-restraints excluded: chain IB residue 81 ASN Chi-restraints excluded: chain IB residue 122 THR Chi-restraints excluded: chain IB residue 137 HIS Chi-restraints excluded: chain IB residue 169 SER Chi-restraints excluded: chain IC residue 122 THR Chi-restraints excluded: chain IC residue 141 ASP Chi-restraints excluded: chain ID residue 33 THR Chi-restraints excluded: chain ID residue 66 ASP Chi-restraints excluded: chain ID residue 67 THR Chi-restraints excluded: chain IE residue 35 HIS Chi-restraints excluded: chain IE residue 161 ILE Chi-restraints excluded: chain IF residue 35 HIS Chi-restraints excluded: chain IF residue 51 SER Chi-restraints excluded: chain IF residue 77 THR Chi-restraints excluded: chain IF residue 179 LEU Chi-restraints excluded: chain IG residue 63 ILE Chi-restraints excluded: chain IG residue 64 THR Chi-restraints excluded: chain IG residue 67 THR Chi-restraints excluded: chain IG residue 73 GLU Chi-restraints excluded: chain IG residue 84 TRP Chi-restraints excluded: chain IG residue 99 SER Chi-restraints excluded: chain IG residue 127 ARG Chi-restraints excluded: chain IG residue 171 GLU Chi-restraints excluded: chain IG residue 184 ASP Chi-restraints excluded: chain IH residue 37 ASP Chi-restraints excluded: chain IH residue 51 SER Chi-restraints excluded: chain IH residue 84 TRP Chi-restraints excluded: chain IH residue 89 SER Chi-restraints excluded: chain IH residue 124 GLU Chi-restraints excluded: chain II residue 67 THR Chi-restraints excluded: chain II residue 70 GLN Chi-restraints excluded: chain II residue 82 LYS Chi-restraints excluded: chain II residue 122 THR Chi-restraints excluded: chain II residue 169 SER Chi-restraints excluded: chain IJ residue 42 GLU Chi-restraints excluded: chain IJ residue 59 THR Chi-restraints excluded: chain IJ residue 66 ASP Chi-restraints excluded: chain IJ residue 97 PHE Chi-restraints excluded: chain IJ residue 184 ASP Chi-restraints excluded: chain JA residue 44 SER Chi-restraints excluded: chain JA residue 133 SER Chi-restraints excluded: chain JA residue 183 GLU Chi-restraints excluded: chain JB residue 81 ASN Chi-restraints excluded: chain JB residue 169 SER Chi-restraints excluded: chain JC residue 64 THR Chi-restraints excluded: chain JC residue 67 THR Chi-restraints excluded: chain JC residue 133 SER Chi-restraints excluded: chain JC residue 137 HIS Chi-restraints excluded: chain JD residue 33 THR Chi-restraints excluded: chain JD residue 66 ASP Chi-restraints excluded: chain JD residue 67 THR Chi-restraints excluded: chain JD residue 122 THR Chi-restraints excluded: chain JD residue 174 VAL Chi-restraints excluded: chain JE residue 35 HIS Chi-restraints excluded: chain JE residue 161 ILE Chi-restraints excluded: chain JE residue 193 VAL Chi-restraints excluded: chain JF residue 35 HIS Chi-restraints excluded: chain JF residue 52 LEU Chi-restraints excluded: chain JF residue 66 ASP Chi-restraints excluded: chain JF residue 67 THR Chi-restraints excluded: chain JF residue 72 ILE Chi-restraints excluded: chain JF residue 77 THR Chi-restraints excluded: chain JG residue 51 SER Chi-restraints excluded: chain JG residue 63 ILE Chi-restraints excluded: chain JG residue 67 THR Chi-restraints excluded: chain JG residue 70 GLN Chi-restraints excluded: chain JG residue 127 ARG Chi-restraints excluded: chain JH residue 84 TRP Chi-restraints excluded: chain JH residue 179 LEU Chi-restraints excluded: chain JI residue 59 THR Chi-restraints excluded: chain JI residue 78 LYS Chi-restraints excluded: chain JI residue 122 THR Chi-restraints excluded: chain JI residue 174 VAL Chi-restraints excluded: chain JJ residue 63 ILE Chi-restraints excluded: chain JJ residue 66 ASP Chi-restraints excluded: chain KA residue 73 GLU Chi-restraints excluded: chain KA residue 133 SER Chi-restraints excluded: chain KB residue 169 SER Chi-restraints excluded: chain KC residue 66 ASP Chi-restraints excluded: chain KC residue 67 THR Chi-restraints excluded: chain KC residue 137 HIS Chi-restraints excluded: chain KD residue 33 THR Chi-restraints excluded: chain KD residue 66 ASP Chi-restraints excluded: chain KD residue 67 THR Chi-restraints excluded: chain KE residue 35 HIS Chi-restraints excluded: chain KE residue 63 ILE Chi-restraints excluded: chain KE residue 169 SER Chi-restraints excluded: chain KE residue 193 VAL Chi-restraints excluded: chain KF residue 35 HIS Chi-restraints excluded: chain KF residue 51 SER Chi-restraints excluded: chain KF residue 64 THR Chi-restraints excluded: chain KF residue 77 THR Chi-restraints excluded: chain KG residue 63 ILE Chi-restraints excluded: chain KG residue 67 THR Chi-restraints excluded: chain KG residue 70 GLN Chi-restraints excluded: chain KG residue 84 TRP Chi-restraints excluded: chain KG residue 122 THR Chi-restraints excluded: chain KG residue 127 ARG Chi-restraints excluded: chain KG residue 133 SER Chi-restraints excluded: chain KG residue 184 ASP Chi-restraints excluded: chain KH residue 84 TRP Chi-restraints excluded: chain KH residue 169 SER Chi-restraints excluded: chain KI residue 59 THR Chi-restraints excluded: chain KI residue 78 LYS Chi-restraints excluded: chain KI residue 122 THR Chi-restraints excluded: chain KJ residue 66 ASP Chi-restraints excluded: chain KJ residue 78 LYS Chi-restraints excluded: chain LA residue 44 SER Chi-restraints excluded: chain LA residue 59 THR Chi-restraints excluded: chain LA residue 73 GLU Chi-restraints excluded: chain LA residue 133 SER Chi-restraints excluded: chain LB residue 59 THR Chi-restraints excluded: chain LB residue 122 THR Chi-restraints excluded: chain LB residue 137 HIS Chi-restraints excluded: chain LC residue 124 GLU Chi-restraints excluded: chain LC residue 137 HIS Chi-restraints excluded: chain LD residue 33 THR Chi-restraints excluded: chain LD residue 67 THR Chi-restraints excluded: chain LE residue 35 HIS Chi-restraints excluded: chain LE residue 169 SER Chi-restraints excluded: chain LE residue 193 VAL Chi-restraints excluded: chain LF residue 35 HIS Chi-restraints excluded: chain LF residue 63 ILE Chi-restraints excluded: chain LF residue 77 THR Chi-restraints excluded: chain LF residue 100 LEU Chi-restraints excluded: chain LG residue 51 SER Chi-restraints excluded: chain LG residue 63 ILE Chi-restraints excluded: chain LG residue 64 THR Chi-restraints excluded: chain LG residue 79 HIS Chi-restraints excluded: chain LG residue 84 TRP Chi-restraints excluded: chain LG residue 133 SER Chi-restraints excluded: chain LG residue 174 VAL Chi-restraints excluded: chain LG residue 184 ASP Chi-restraints excluded: chain LH residue 37 ASP Chi-restraints excluded: chain LH residue 45 LYS Chi-restraints excluded: chain LH residue 66 ASP Chi-restraints excluded: chain LH residue 67 THR Chi-restraints excluded: chain LH residue 70 GLN Chi-restraints excluded: chain LH residue 84 TRP Chi-restraints excluded: chain LH residue 92 GLU Chi-restraints excluded: chain LH residue 169 SER Chi-restraints excluded: chain LI residue 59 THR Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LJ residue 66 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.8980 chunk 1134 optimal weight: 9.9990 chunk 1521 optimal weight: 1.9990 chunk 437 optimal weight: 6.9990 chunk 1316 optimal weight: 9.9990 chunk 210 optimal weight: 4.9990 chunk 396 optimal weight: 1.9990 chunk 1430 optimal weight: 0.9980 chunk 598 optimal weight: 1.9990 chunk 1468 optimal weight: 0.0980 chunk 181 optimal weight: 0.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 70 GLN ** AI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 137 HIS ** BB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 35 HIS BJ 79 HIS CB 137 HIS CC 35 HIS CE 70 GLN CH 49 ASN ** CI 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CJ 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DC 35 HIS DI 70 GLN DJ 79 HIS ** EB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EJ 79 HIS ** FC 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FI 137 HIS ** GB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GC 35 HIS ** GE 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GJ 79 HIS HD 49 ASN HJ 79 HIS ** IC 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** IE 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IG 70 GLN II 70 GLN IJ 79 HIS JA 35 HIS JF 136 ASN JJ 79 HIS ** KB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KD 49 ASN KD 137 HIS ** KF 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KF 49 ASN ** KF 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KJ 79 HIS LA 35 HIS LA 136 ASN ** LB 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 137 HIS ** LF 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LG 70 GLN LJ 79 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.095771 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.073974 restraints weight = 314288.780| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.076846 restraints weight = 188875.543| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3112 r_free = 0.3112 target = 0.078925 restraints weight = 132966.885| |-----------------------------------------------------------------------------| r_work (final): 0.3121 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8446 moved from start: 0.4225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.383 143472 Z= 0.288 Angle : 0.647 59.200 193512 Z= 0.355 Chirality : 0.045 0.802 22428 Planarity : 0.004 0.202 24852 Dihedral : 4.240 67.353 19986 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 3.18 % Allowed : 19.11 % Favored : 77.71 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.17 (0.07), residues: 18060 helix: 2.46 (0.05), residues: 9612 sheet: 0.18 (0.08), residues: 4248 loop : 0.52 (0.10), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRPAJ 84 HIS 0.348 0.002 HISCJ 79 PHE 0.028 0.002 PHEGE 36 TYR 0.023 0.001 TYRKE 38 ARG 0.013 0.000 ARGLD 142 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 78501.48 seconds wall clock time: 1344 minutes 30.11 seconds (80670.11 seconds total)