Starting phenix.real_space_refine on Mon Mar 11 14:43:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvv_4443/03_2024/6rvv_4443.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.003 sd= 0.025 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: 5 Type Number sf(0) Gaussians Au 120 10.57 5 S 264 5.16 5 C 69432 2.51 5 N 18216 2.21 5 O 22176 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ED PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ID PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "II PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ME PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ND PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XB PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XC PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XD PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XE PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XF PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XG PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XH PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XI PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XJ PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XK PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 110208 Number of models: 1 Model: "" Number of chains: 384 Chain: "AA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ED" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ID" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "II" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ME" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ND" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "II" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "MA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "MB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "ND" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 139 SG CYSAA 35 150.313 108.639 20.247 1.00 77.92 S ATOM 45175 SG CYSJJ 35 150.872 113.443 20.317 1.00 81.29 S ATOM 556 SG CYSAB 35 169.151 102.965 28.630 1.00 65.12 S ATOM 44758 SG CYSJI 35 169.881 107.646 28.510 1.00 75.48 S ATOM 973 SG CYSAC 35 180.472 88.238 39.715 1.00 62.61 S ATOM 57268 SG CYSMF 35 184.345 90.057 41.707 1.00 63.41 S ATOM 1390 SG CYSAD 35 180.399 69.253 49.850 1.00 60.51 S ATOM 56851 SG CYSME 35 184.182 71.214 51.877 1.00 61.78 S ATOM 1807 SG CYSAE 35 169.027 51.877 55.904 1.00 59.54 S ATOM 38086 SG CYSID 35 171.023 49.798 59.717 1.00 65.48 S ATOM 2224 SG CYSAF 35 150.092 41.765 55.895 1.00 64.17 S ATOM 37669 SG CYSIC 35 152.013 39.658 59.582 1.00 66.55 S ATOM 2641 SG CYSAG 35 129.268 42.081 49.834 1.00 76.01 S ATOM 48928 SG CYSKH 35 126.594 39.499 52.539 1.00 77.42 S ATOM 3058 SG CYSAH 35 113.534 52.561 39.303 1.00 75.28 S ATOM 48511 SG CYSKG 35 110.960 49.675 42.019 1.00 73.40 S ATOM 3475 SG CYSAI 35 107.679 70.285 28.337 1.00 75.77 S ATOM 87709 SG CYSTB 35 103.108 71.045 28.627 1.00 65.85 S ATOM 3892 SG CYSAJ 35 113.444 89.241 20.136 1.00 81.20 S ATOM 87292 SG CYSTA 35 108.707 89.908 20.245 1.00 78.71 S ATOM 4726 SG CYSBA 35 219.804 131.298 89.898 1.00 74.99 S ATOM 58936 SG CYSMJ 35 219.853 126.690 89.164 1.00 74.27 S ATOM 5143 SG CYSBB 35 211.405 137.006 71.110 1.00 67.52 S ATOM 58519 SG CYSMI 35 211.749 132.474 70.275 1.00 73.68 S ATOM 5560 SG CYSBC 35 200.493 151.903 59.666 1.00 65.57 S ATOM 43507 SG CYSJF 35 198.401 150.017 55.854 1.00 62.75 S ATOM 5977 SG CYSBD 35 190.319 171.008 59.716 1.00 66.11 S ATOM 43090 SG CYSJE 35 188.360 168.986 55.923 1.00 58.87 S ATOM 6394 SG CYSBE 35 184.196 188.403 71.218 1.00 62.19 S ATOM 19738 SG CYSED 35 180.590 190.287 69.240 1.00 67.51 S ATOM 6811 SG CYSBF 35 184.383 198.509 90.113 1.00 58.26 S ATOM 19321 SG CYSEC 35 180.515 200.420 88.212 1.00 66.11 S ATOM 7228 SG CYSBG 35 190.448 198.117 110.896 1.00 62.67 S ATOM 12232 SG CYSCH 35 187.596 200.686 113.558 1.00 64.70 S ATOM 7645 SG CYSBH 35 200.825 187.623 126.629 1.00 64.25 S ATOM 11815 SG CYSCG 35 198.074 190.319 129.310 1.00 64.00 S ATOM 8062 SG CYSBI 35 211.815 169.973 132.443 1.00 72.76 S ATOM 51013 SG CYSLB 35 211.464 169.104 137.063 1.00 66.34 S ATOM 8479 SG CYSBJ 35 219.790 150.938 126.658 1.00 79.63 S ATOM 50596 SG CYSLA 35 219.728 150.318 131.481 1.00 77.05 S ATOM 9313 SG CYSCA 35 131.438 219.866 150.330 1.00 75.35 S ATOM 77284 SG CYSQJ 35 126.854 219.752 151.003 1.00 74.08 S ATOM 9730 SG CYSCB 35 137.171 211.527 169.250 1.00 66.81 S ATOM 76867 SG CYSQI 35 132.483 211.706 169.932 1.00 73.32 S ATOM 10147 SG CYSCC 35 151.944 200.484 180.501 1.00 66.29 S ATOM A02F6 SG CYSWF 35 150.078 198.410 184.267 1.00 64.02 S ATOM 10564 SG CYSCD 35 170.892 190.267 180.390 1.00 65.38 S ATOM A023L SG CYSWE 35 169.103 188.390 184.326 1.00 60.03 S ATOM 10981 SG CYSCE 35 188.277 184.153 168.987 1.00 63.16 S ATOM 51847 SG CYSLD 35 190.300 180.550 170.961 1.00 68.20 S ATOM 11398 SG CYSCF 35 198.520 184.345 150.072 1.00 58.15 S ATOM 51430 SG CYSLC 35 200.466 180.546 152.022 1.00 66.71 S ATOM 12649 SG CYSCI 35 169.994 211.789 107.651 1.00 73.16 S ATOM 18904 SG CYSEB 35 169.161 211.555 103.050 1.00 66.59 S ATOM 13066 SG CYSCJ 35 151.027 219.842 113.478 1.00 81.16 S ATOM 18487 SG CYSEA 35 150.361 219.876 108.680 1.00 77.95 S ATOM 13900 SG CYSDA 35 20.354 150.323 108.706 1.00 78.04 S ATOM 63523 SG CYSNJ 35 20.175 150.964 113.459 1.00 79.44 S ATOM 14317 SG CYSDB 35 28.609 169.164 102.975 1.00 65.51 S ATOM 63106 SG CYSNI 35 28.262 169.907 107.661 1.00 73.07 S ATOM 14734 SG CYSDC 35 39.722 180.504 88.130 1.00 67.41 S ATOM 29746 SG CYSGF 35 41.741 184.292 90.048 1.00 58.96 S ATOM 15151 SG CYSDD 35 49.883 180.441 69.324 1.00 66.08 S ATOM 29329 SG CYSGE 35 51.733 184.202 71.118 1.00 62.46 S ATOM 15568 SG CYSDE 35 55.858 168.985 51.823 1.00 61.01 S ATOM 97717 SG CYSVD 35 59.733 170.908 49.820 1.00 59.56 S ATOM 15985 SG CYSDF 35 55.786 150.088 41.602 1.00 64.64 S ATOM 97300 SG CYSVC 35 59.612 151.898 39.705 1.00 64.00 S ATOM 16402 SG CYSDG 35 49.633 129.211 41.950 1.00 73.15 S ATOM 90211 SG CYSTH 35 52.455 126.612 39.238 1.00 74.36 S ATOM 16819 SG CYSDH 35 39.542 113.588 52.530 1.00 76.47 S ATOM 89794 SG CYSTG 35 41.944 110.889 49.678 1.00 76.02 S ATOM 17236 SG CYSDI 35 28.411 107.727 70.159 1.00 73.25 S ATOM 92296 SG CYSUB 35 28.567 103.008 70.738 1.00 68.89 S ATOM 17653 SG CYSDJ 35 20.197 113.430 89.184 1.00 74.12 S ATOM 91879 SG CYSUA 35 20.324 108.734 89.867 1.00 74.80 S ATOM 20155 SG CYSEE 35 169.008 184.148 52.011 1.00 61.01 S ATOM 42673 SG CYSJD 35 171.015 180.382 49.764 1.00 60.26 S ATOM 20572 SG CYSEF 35 150.036 184.417 41.654 1.00 63.36 S ATOM 42256 SG CYSJC 35 151.972 180.524 39.771 1.00 63.15 S ATOM 20989 SG CYSEG 35 129.229 190.474 41.962 1.00 73.93 S ATOM 99385 SG CYSVH 35 126.609 187.666 39.434 1.00 76.47 S ATOM 21406 SG CYSEH 35 113.471 200.689 52.510 1.00 76.11 S ATOM 98968 SG CYSVG 35 110.906 198.140 49.670 1.00 75.67 S ATOM 21823 SG CYSEI 35 107.734 211.803 70.174 1.00 73.11 S ATOM 28078 SG CYSGB 35 103.024 211.598 70.874 1.00 67.86 S ATOM 22240 SG CYSEJ 35 113.461 219.969 89.190 1.00 74.08 S ATOM 27661 SG CYSGA 35 108.748 219.892 89.859 1.00 74.81 S ATOM 23074 SG CYSFA 35 20.358 89.817 131.429 1.00 78.57 S ATOM 95632 SG CYSUJ 35 20.217 89.151 126.664 1.00 79.05 S ATOM 23491 SG CYSFB 35 28.569 70.977 137.148 1.00 66.90 S ATOM 95215 SG CYSUI 35 28.259 70.055 132.491 1.00 72.40 S ATOM 23908 SG CYSFC 35 39.644 59.618 152.014 1.00 67.44 S ATOM 34333 SG CYSHF 35 41.718 55.857 149.992 1.00 59.93 S ATOM 24325 SG CYSFD 35 49.876 59.611 170.790 1.00 68.31 S ATOM 33916 SG CYSHE 35 51.740 55.933 168.992 1.00 63.31 S ATOM 24742 SG CYSFE 35 55.911 71.159 188.222 1.00 61.96 S ATOM 65608 SG CYSOD 35 59.633 69.161 190.351 1.00 61.28 S ATOM 25159 SG CYSFF 35 55.881 90.056 198.464 1.00 63.68 S ATOM 65191 SG CYSOC 35 59.587 88.134 200.439 1.00 65.64 S ATOM 25576 SG CYSFG 35 49.784 110.899 198.183 1.00 73.21 S ATOM 71863 SG CYSPH 35 52.448 113.460 200.950 1.00 73.85 S ATOM 25993 SG CYSFH 35 39.447 126.623 187.635 1.00 76.51 S ATOM 71446 SG CYSPG 35 41.971 129.249 190.457 1.00 75.83 S ATOM 26410 SG CYSFI 35 28.481 132.465 169.980 1.00 73.99 S ATOM 60187 SG CYSNB 35 28.471 137.246 169.336 1.00 67.91 S ATOM 26827 SG CYSFJ 35 20.248 126.654 150.939 1.00 73.98 S ATOM 59770 SG CYSNA 35 20.309 131.379 150.307 1.00 75.55 S ATOM 28495 SG CYSGC 35 88.217 200.471 59.636 1.00 66.22 S ATOM 98551 SG CYSVF 35 90.090 198.505 55.845 1.00 62.95 S ATOM 28912 SG CYSGD 35 69.166 190.338 59.624 1.00 65.10 S ATOM 98134 SG CYSVE 35 71.122 188.287 55.891 1.00 58.23 S ATOM 30163 SG CYSGG 35 42.024 190.474 110.948 1.00 63.26 S ATOM 62689 SG CYSNH 35 39.405 187.610 113.558 1.00 66.05 S ATOM 30580 SG CYSGH 35 52.605 200.769 126.493 1.00 63.97 S ATOM 62272 SG CYSNG 35 49.850 198.015 129.242 1.00 64.37 S ATOM 30997 SG CYSGI 35 70.174 211.867 132.514 1.00 72.42 S ATOM 73948 SG CYSQB 35 71.063 211.528 137.124 1.00 66.28 S ATOM 31414 SG CYSGJ 35 89.208 219.833 126.645 1.00 78.31 S ATOM 73531 SG CYSQA 35 89.788 219.715 131.527 1.00 76.61 S ATOM 32248 SG CYSHA 35 108.739 20.292 150.264 1.00 75.53 S ATOM 86458 SG CYSSJ 35 113.504 20.259 150.901 1.00 74.18 S ATOM 32665 SG CYSHB 35 102.965 28.494 169.284 1.00 68.24 S ATOM 86041 SG CYSSI 35 107.692 28.468 169.897 1.00 73.28 S ATOM 33082 SG CYSHC 35 88.241 39.634 180.503 1.00 65.40 S ATOM 66442 SG CYSOF 35 90.045 41.594 184.329 1.00 63.86 S ATOM 33499 SG CYSHD 35 69.237 49.813 180.499 1.00 64.86 S ATOM 66025 SG CYSOE 35 71.122 51.796 184.250 1.00 58.33 S ATOM 34750 SG CYSHG 35 41.976 49.606 129.205 1.00 63.45 S ATOM 94798 SG CYSUH 35 39.372 52.473 126.595 1.00 64.58 S ATOM 35167 SG CYSHH 35 52.489 39.231 113.577 1.00 64.36 S ATOM 94381 SG CYSUG 35 49.706 42.040 110.914 1.00 62.60 S ATOM 35584 SG CYSHI 35 70.170 28.231 107.653 1.00 72.50 S ATOM 46426 SG CYSKB 35 71.060 28.590 103.032 1.00 66.25 S ATOM 36001 SG CYSHJ 35 89.191 20.295 113.532 1.00 79.18 S ATOM 46009 SG CYSKA 35 89.847 20.347 108.667 1.00 77.51 S ATOM 36835 SG CYSIA 35 131.368 20.329 89.844 1.00 74.02 S ATOM 49762 SG CYSKJ 35 126.784 20.264 89.169 1.00 74.53 S ATOM 37252 SG CYSIB 35 137.126 28.627 70.898 1.00 65.93 S ATOM 49345 SG CYSKI 35 132.462 28.396 70.213 1.00 72.78 S ATOM 38503 SG CYSIE 35 188.336 55.943 71.185 1.00 63.51 S ATOM 56434 SG CYSMD 35 190.216 59.624 69.241 1.00 67.39 S ATOM 38920 SG CYSIF 35 198.529 55.714 90.096 1.00 59.26 S ATOM 56017 SG CYSMC 35 200.375 59.657 88.171 1.00 65.95 S ATOM 39337 SG CYSIG 35 198.062 49.802 110.801 1.00 63.77 S ATOM 81037 SG CYSRH 35 200.804 52.519 113.451 1.00 65.71 S ATOM 39754 SG CYSIH 35 187.525 39.395 126.566 1.00 64.83 S ATOM 80620 SG CYSRG 35 190.397 42.042 129.187 1.00 64.84 S ATOM 40171 SG CYSII 35 169.973 28.402 132.480 1.00 74.11 S ATOM 83122 SG CYSSB 35 169.161 28.660 137.110 1.00 67.14 S ATOM 40588 SG CYSIJ 35 150.985 20.486 126.719 1.00 79.22 S ATOM 82705 SG CYSSA 35 150.376 20.217 131.448 1.00 79.21 S ATOM 41422 SG CYSJA 35 131.481 150.392 20.198 1.00 77.01 S ATOM A0063 SG CYSVJ 35 126.768 150.950 20.197 1.00 81.09 S ATOM 41839 SG CYSJB 35 137.172 169.227 28.675 1.00 65.06 S ATOM 99802 SG CYSVI 35 132.442 169.914 28.475 1.00 75.30 S ATOM 43924 SG CYSJG 35 198.112 129.235 49.841 1.00 74.50 S ATOM 58102 SG CYSMH 35 200.721 126.606 52.632 1.00 73.90 S ATOM 44341 SG CYSJH 35 187.626 113.520 39.465 1.00 74.47 S ATOM 57685 SG CYSMG 35 190.519 110.933 42.067 1.00 73.23 S ATOM 46843 SG CYSKC 35 59.627 39.746 88.162 1.00 65.75 S ATOM 93964 SG CYSUF 35 55.797 41.658 90.046 1.00 58.34 S ATOM 47260 SG CYSKD 35 59.589 49.805 69.139 1.00 66.55 S ATOM 93547 SG CYSUE 35 55.962 51.784 71.054 1.00 62.83 S ATOM 47677 SG CYSKE 35 71.126 55.861 51.769 1.00 61.33 S ATOM 88543 SG CYSTD 35 69.153 59.685 49.731 1.00 59.07 S ATOM 48094 SG CYSKF 35 90.043 55.853 41.713 1.00 63.99 S ATOM 88126 SG CYSTC 35 88.258 59.646 39.681 1.00 63.56 S ATOM 52264 SG CYSLE 35 184.217 168.934 188.265 1.00 62.16 S ATOM A01S0 SG CYSWD 35 180.411 170.892 190.258 1.00 60.37 S ATOM 52681 SG CYSLF 35 184.345 150.030 198.419 1.00 63.63 S ATOM A01GF SG CYSWC 35 180.661 152.002 200.490 1.00 64.17 S ATOM 53098 SG CYSLG 35 190.488 129.196 198.065 1.00 73.39 S ATOM A06LR SG CYSXH 35 187.594 126.635 200.724 1.00 74.79 S ATOM 53515 SG CYSLH 35 200.636 113.518 187.469 1.00 76.99 S ATOM A06A6 SG CYSXG 35 198.026 110.823 190.236 1.00 77.37 S ATOM 53932 SG CYSLI 35 211.726 107.679 169.909 1.00 73.51 S ATOM 78535 SG CYSRB 35 211.564 103.144 169.084 1.00 68.20 S ATOM 54349 SG CYSLJ 35 220.046 113.367 150.924 1.00 73.08 S ATOM 78118 SG CYSRA 35 219.768 108.720 150.172 1.00 74.11 S ATOM 55183 SG CYSMA 35 219.784 89.797 108.621 1.00 78.14 S ATOM 81871 SG CYSRJ 35 219.848 89.118 113.460 1.00 79.69 S ATOM 55600 SG CYSMB 35 211.561 70.924 102.972 1.00 66.27 S ATOM 81454 SG CYSRI 35 211.924 70.090 107.645 1.00 72.77 S ATOM 60604 SG CYSNC 35 39.683 151.903 180.504 1.00 67.08 S ATOM 71029 SG CYSPF 35 41.675 150.097 184.314 1.00 63.98 S ATOM 61021 SG CYSND 35 49.884 170.864 180.447 1.00 65.60 S ATOM 70612 SG CYSPE 35 51.826 169.140 184.155 1.00 60.72 S ATOM 61438 SG CYSNE 35 56.004 188.352 169.005 1.00 63.53 S ATOM 74782 SG CYSQD 35 59.616 190.380 170.975 1.00 69.23 S ATOM 61855 SG CYSNF 35 55.832 198.437 150.023 1.00 58.90 S ATOM 74365 SG CYSQC 35 59.645 200.392 152.002 1.00 67.05 S ATOM 64357 SG CYSOA 35 89.841 108.694 219.946 1.00 78.43 S ATOM 72697 SG CYSPJ 35 89.238 113.396 219.926 1.00 81.58 S ATOM 64774 SG CYSOB 35 71.021 103.001 211.527 1.00 65.50 S ATOM 72280 SG CYSPI 35 70.208 107.730 211.860 1.00 74.67 S ATOM 66859 SG CYSOG 35 110.890 41.977 190.415 1.00 74.98 S ATOM 85624 SG CYSSH 35 113.478 39.449 187.628 1.00 75.44 S ATOM 67276 SG CYSOH 35 126.613 52.460 200.751 1.00 73.70 S ATOM 85207 SG CYSSG 35 129.223 49.660 198.115 1.00 73.41 S ATOM 67693 SG CYSOI 35 132.465 70.169 211.668 1.00 76.09 S ATOM A04O9 SG CYSXB 35 137.187 70.930 211.440 1.00 64.54 S ATOM 68110 SG CYSOJ 35 126.804 89.141 219.830 1.00 81.33 S ATOM A04CO SG CYSXA 35 131.480 89.779 219.865 1.00 77.41 S ATOM 68944 SG CYSPA 35 108.716 150.225 219.854 1.00 79.34 S ATOM A03PI SG CYSWJ 35 113.440 150.980 219.947 1.00 81.50 S ATOM 69361 SG CYSPB 35 103.101 169.180 211.482 1.00 67.01 S ATOM A03DX SG CYSWI 35 107.715 169.936 211.785 1.00 75.64 S ATOM 69778 SG CYSPC 35 88.253 180.601 200.479 1.00 64.33 S ATOM 75616 SG CYSQF 35 90.136 184.316 198.509 1.00 63.58 S ATOM 70195 SG CYSPD 35 69.362 180.507 190.216 1.00 60.56 S ATOM 75199 SG CYSQE 35 71.130 184.304 188.356 1.00 64.16 S ATOM 76033 SG CYSQG 35 110.894 190.532 198.149 1.00 72.11 S ATOM A032C SG CYSWH 35 113.510 187.605 200.753 1.00 75.32 S ATOM 76450 SG CYSQH 35 126.644 200.628 187.604 1.00 76.54 S ATOM A02QR SG CYSWG 35 129.274 198.160 190.449 1.00 76.20 S ATOM 78952 SG CYSRC 35 200.438 88.281 180.434 1.00 65.86 S ATOM A05YL SG CYSXF 35 198.340 90.061 184.159 1.00 64.82 S ATOM 79369 SG CYSRD 35 190.302 69.231 180.400 1.00 66.23 S ATOM A05N0 SG CYSXE 35 188.482 71.016 184.281 1.00 59.22 S ATOM 79786 SG CYSRE 35 184.220 51.725 168.974 1.00 62.15 S ATOM 83956 SG CYSSD 35 180.536 49.792 170.889 1.00 66.91 S ATOM 80203 SG CYSRF 35 184.342 41.601 150.066 1.00 59.22 S ATOM 83539 SG CYSSC 35 180.480 39.726 151.926 1.00 67.92 S ATOM 84373 SG CYSSE 35 168.949 55.956 188.170 1.00 61.58 S ATOM A05BF SG CYSXD 35 171.004 59.689 190.301 1.00 59.75 S ATOM 84790 SG CYSSF 35 150.121 55.814 198.476 1.00 63.39 S ATOM A04ZU SG CYSXC 35 151.926 59.715 200.333 1.00 63.63 S ATOM 88960 SG CYSTE 35 51.782 71.014 55.766 1.00 59.12 S ATOM 93130 SG CYSUD 35 49.789 69.177 59.617 1.00 64.38 S ATOM 89377 SG CYSTF 35 41.589 90.022 55.721 1.00 62.71 S ATOM 92713 SG CYSUC 35 39.658 88.170 59.586 1.00 67.09 S ATOM 90628 SG CYSTI 35 70.302 132.494 28.386 1.00 75.06 S ATOM 96883 SG CYSVB 35 70.944 137.073 28.644 1.00 65.96 S ATOM 91045 SG CYSTJ 35 89.222 126.786 20.178 1.00 82.08 S ATOM 96466 SG CYSVA 35 89.801 131.444 20.108 1.00 77.02 S ATOM A00T9 SG CYSWA 35 150.406 131.529 219.956 1.00 79.56 S ATOM A078X SG CYSXJ 35 150.944 126.780 219.768 1.00 80.78 S ATOM A014U SG CYSWB 35 169.116 137.054 211.334 1.00 65.71 S ATOM A06XC SG CYSXI 35 169.877 132.495 211.580 1.00 76.57 S Time building chain proxies: 40.18, per 1000 atoms: 0.36 Number of scatterers: 110208 At special positions: 0 Unit cell: (241.86, 241.86, 241.86, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Au 120 78.96 S 264 16.00 O 22176 8.00 N 18216 7.00 C 69432 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: 28.09 Conformation dependent library (CDL) restraints added in 13.3 seconds 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26400 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 264 sheets defined 0.0% alpha, 45.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.46 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'AA' and resid 66 through 70 Processing sheet with id=AA2, first strand: chain 'AA' and resid 34 through 36 Processing sheet with id=AA3, first strand: chain 'AB' and resid 66 through 70 Processing sheet with id=AA4, first strand: chain 'AC' and resid 66 through 70 Processing sheet with id=AA5, first strand: chain 'AD' and resid 66 through 70 Processing sheet with id=AA6, first strand: chain 'AE' and resid 66 through 70 Processing sheet with id=AA7, first strand: chain 'AF' and resid 66 through 70 Processing sheet with id=AA8, first strand: chain 'AG' and resid 66 through 70 Processing sheet with id=AA9, first strand: chain 'AH' and resid 66 through 70 Processing sheet with id=AB1, first strand: chain 'AI' and resid 66 through 70 Processing sheet with id=AB2, first strand: chain 'AJ' and resid 66 through 70 Processing sheet with id=AB3, first strand: chain 'BA' and resid 66 through 70 Processing sheet with id=AB4, first strand: chain 'BA' and resid 34 through 36 Processing sheet with id=AB5, first strand: chain 'BB' and resid 66 through 70 Processing sheet with id=AB6, first strand: chain 'BC' and resid 66 through 70 Processing sheet with id=AB7, first strand: chain 'BD' and resid 66 through 70 Processing sheet with id=AB8, first strand: chain 'BE' and resid 66 through 70 Processing sheet with id=AB9, first strand: chain 'BF' and resid 66 through 70 Processing sheet with id=AC1, first strand: chain 'BG' and resid 66 through 70 Processing sheet with id=AC2, first strand: chain 'BH' and resid 66 through 70 Processing sheet with id=AC3, first strand: chain 'BI' and resid 66 through 70 Processing sheet with id=AC4, first strand: chain 'BJ' and resid 66 through 70 Processing sheet with id=AC5, first strand: chain 'CA' and resid 66 through 70 Processing sheet with id=AC6, first strand: chain 'CA' and resid 34 through 36 Processing sheet with id=AC7, first strand: chain 'CB' and resid 66 through 70 Processing sheet with id=AC8, first strand: chain 'CC' and resid 66 through 70 Processing sheet with id=AC9, first strand: chain 'CD' and resid 66 through 70 Processing sheet with id=AD1, first strand: chain 'CE' and resid 66 through 70 Processing sheet with id=AD2, first strand: chain 'CF' and resid 66 through 70 Processing sheet with id=AD3, first strand: chain 'CG' and resid 66 through 70 Processing sheet with id=AD4, first strand: chain 'CH' and resid 66 through 70 Processing sheet with id=AD5, first strand: chain 'CI' and resid 66 through 70 Processing sheet with id=AD6, first strand: chain 'CJ' and resid 66 through 70 Processing sheet with id=AD7, first strand: chain 'DA' and resid 66 through 70 Processing sheet with id=AD8, first strand: chain 'DA' and resid 34 through 36 Processing sheet with id=AD9, first strand: chain 'DB' and resid 66 through 70 Processing sheet with id=AE1, first strand: chain 'DC' and resid 66 through 70 Processing sheet with id=AE2, first strand: chain 'DD' and resid 66 through 70 Processing sheet with id=AE3, first strand: chain 'DE' and resid 66 through 70 Processing sheet with id=AE4, first strand: chain 'DF' and resid 66 through 70 Processing sheet with id=AE5, first strand: chain 'DG' and resid 66 through 70 Processing sheet with id=AE6, first strand: chain 'DH' and resid 66 through 70 Processing sheet with id=AE7, first strand: chain 'DI' and resid 66 through 70 Processing sheet with id=AE8, first strand: chain 'DJ' and resid 66 through 70 Processing sheet with id=AE9, first strand: chain 'EA' and resid 66 through 70 Processing sheet with id=AF1, first strand: chain 'EA' and resid 34 through 36 Processing sheet with id=AF2, first strand: chain 'EB' and resid 66 through 70 Processing sheet with id=AF3, first strand: chain 'EC' and resid 66 through 70 Processing sheet with id=AF4, first strand: chain 'ED' and resid 66 through 70 Processing sheet with id=AF5, first strand: chain 'EE' and resid 66 through 70 Processing sheet with id=AF6, first strand: chain 'EF' and resid 66 through 70 Processing sheet with id=AF7, first strand: chain 'EG' and resid 66 through 70 Processing sheet with id=AF8, first strand: chain 'EH' and resid 66 through 70 Processing sheet with id=AF9, first strand: chain 'EI' and resid 66 through 70 Processing sheet with id=AG1, first strand: chain 'EJ' and resid 66 through 70 Processing sheet with id=AG2, first strand: chain 'FA' and resid 66 through 70 Processing sheet with id=AG3, first strand: chain 'FA' and resid 34 through 36 Processing sheet with id=AG4, first strand: chain 'FB' and resid 66 through 70 Processing sheet with id=AG5, first strand: chain 'FC' and resid 66 through 70 Processing sheet with id=AG6, first strand: chain 'FD' and resid 66 through 70 Processing sheet with id=AG7, first strand: chain 'FE' and resid 66 through 70 Processing sheet with id=AG8, first strand: chain 'FF' and resid 66 through 70 Processing sheet with id=AG9, first strand: chain 'FG' and resid 66 through 70 Processing sheet with id=AH1, first strand: chain 'FH' and resid 66 through 70 Processing sheet with id=AH2, first strand: chain 'FI' and resid 66 through 70 Processing sheet with id=AH3, first strand: chain 'FJ' and resid 66 through 70 Processing sheet with id=AH4, first strand: chain 'GA' and resid 66 through 70 Processing sheet with id=AH5, first strand: chain 'GA' and resid 34 through 36 Processing sheet with id=AH6, first strand: chain 'GB' and resid 66 through 70 Processing sheet with id=AH7, first strand: chain 'GC' and resid 66 through 70 Processing sheet with id=AH8, first strand: chain 'GD' and resid 66 through 70 Processing sheet with id=AH9, first strand: chain 'GE' and resid 66 through 70 Processing sheet with id=AI1, first strand: chain 'GF' and resid 66 through 70 Processing sheet with id=AI2, first strand: chain 'GG' and resid 66 through 70 Processing sheet with id=AI3, first strand: chain 'GH' and resid 66 through 70 Processing sheet with id=AI4, first strand: chain 'GI' and resid 66 through 70 Processing sheet with id=AI5, first strand: chain 'GJ' and resid 66 through 70 Processing sheet with id=AI6, first strand: chain 'HA' and resid 66 through 70 Processing sheet with id=AI7, first strand: chain 'HA' and resid 34 through 36 Processing sheet with id=AI8, first strand: chain 'HB' and resid 66 through 70 Processing sheet with id=AI9, first strand: chain 'HC' and resid 66 through 70 Processing sheet with id=AJ1, first strand: chain 'HD' and resid 66 through 70 Processing sheet with id=AJ2, first strand: chain 'HE' and resid 66 through 70 Processing sheet with id=AJ3, first strand: chain 'HF' and resid 66 through 70 Processing sheet with id=AJ4, first strand: chain 'HG' and resid 66 through 70 Processing sheet with id=AJ5, first strand: chain 'HH' and resid 66 through 70 Processing sheet with id=AJ6, first strand: chain 'HI' and resid 66 through 70 Processing sheet with id=AJ7, first strand: chain 'HJ' and resid 66 through 70 Processing sheet with id=AJ8, first strand: chain 'IA' and resid 66 through 70 Processing sheet with id=AJ9, first strand: chain 'IA' and resid 34 through 36 Processing sheet with id=AK1, first strand: chain 'IB' and resid 66 through 70 Processing sheet with id=AK2, first strand: chain 'IC' and resid 66 through 70 Processing sheet with id=AK3, first strand: chain 'ID' and resid 66 through 70 Processing sheet with id=AK4, first strand: chain 'IE' and resid 66 through 70 Processing sheet with id=AK5, first strand: chain 'IF' and resid 66 through 70 Processing sheet with id=AK6, first strand: chain 'IG' and resid 66 through 70 Processing sheet with id=AK7, first strand: chain 'IH' and resid 66 through 70 Processing sheet with id=AK8, first strand: chain 'II' and resid 66 through 70 Processing sheet with id=AK9, first strand: chain 'IJ' and resid 66 through 70 Processing sheet with id=AL1, first strand: chain 'JA' and resid 66 through 70 Processing sheet with id=AL2, first strand: chain 'JA' and resid 34 through 36 Processing sheet with id=AL3, first strand: chain 'JB' and resid 66 through 70 Processing sheet with id=AL4, first strand: chain 'JC' and resid 66 through 70 Processing sheet with id=AL5, first strand: chain 'JD' and resid 66 through 70 Processing sheet with id=AL6, first strand: chain 'JE' and resid 66 through 70 Processing sheet with id=AL7, first strand: chain 'JF' and resid 66 through 70 Processing sheet with id=AL8, first strand: chain 'JG' and resid 66 through 70 Processing sheet with id=AL9, first strand: chain 'JH' and resid 66 through 70 Processing sheet with id=AM1, first strand: chain 'JI' and resid 66 through 70 Processing sheet with id=AM2, first strand: chain 'JJ' and resid 66 through 70 Processing sheet with id=AM3, first strand: chain 'KA' and resid 66 through 70 Processing sheet with id=AM4, first strand: chain 'KA' and resid 34 through 36 Processing sheet with id=AM5, first strand: chain 'KB' and resid 66 through 70 Processing sheet with id=AM6, first strand: chain 'KC' and resid 66 through 70 Processing sheet with id=AM7, first strand: chain 'KD' and resid 66 through 70 Processing sheet with id=AM8, first strand: chain 'KE' and resid 66 through 70 Processing sheet with id=AM9, first strand: chain 'KF' and resid 66 through 70 Processing sheet with id=AN1, first strand: chain 'KG' and resid 66 through 70 Processing sheet with id=AN2, first strand: chain 'KH' and resid 66 through 70 Processing sheet with id=AN3, first strand: chain 'KI' and resid 66 through 70 Processing sheet with id=AN4, first strand: chain 'KJ' and resid 66 through 70 Processing sheet with id=AN5, first strand: chain 'LA' and resid 66 through 70 Processing sheet with id=AN6, first strand: chain 'LA' and resid 34 through 36 Processing sheet with id=AN7, first strand: chain 'LB' and resid 66 through 70 Processing sheet with id=AN8, first strand: chain 'LC' and resid 66 through 70 Processing sheet with id=AN9, first strand: chain 'LD' and resid 66 through 70 Processing sheet with id=AO1, first strand: chain 'LE' and resid 66 through 70 Processing sheet with id=AO2, first strand: chain 'LF' and resid 66 through 70 Processing sheet with id=AO3, first strand: chain 'LG' and resid 66 through 70 Processing sheet with id=AO4, first strand: chain 'LH' and resid 66 through 70 Processing sheet with id=AO5, first strand: chain 'LI' and resid 66 through 70 Processing sheet with id=AO6, first strand: chain 'LJ' and resid 66 through 70 Processing sheet with id=AO7, first strand: chain 'MA' and resid 66 through 70 Processing sheet with id=AO8, first strand: chain 'MA' and resid 34 through 36 Processing sheet with id=AO9, first strand: chain 'MB' and resid 66 through 70 Processing sheet with id=AP1, first strand: chain 'MC' and resid 66 through 70 Processing sheet with id=AP2, first strand: chain 'MD' and resid 66 through 70 Processing sheet with id=AP3, first strand: chain 'ME' and resid 66 through 70 Processing sheet with id=AP4, first strand: chain 'MF' and resid 66 through 70 Processing sheet with id=AP5, first strand: chain 'MG' and resid 66 through 70 Processing sheet with id=AP6, first strand: chain 'MH' and resid 66 through 70 Processing sheet with id=AP7, first strand: chain 'MI' and resid 66 through 70 Processing sheet with id=AP8, first strand: chain 'MJ' and resid 66 through 70 Processing sheet with id=AP9, first strand: chain 'NA' and resid 66 through 70 Processing sheet with id=AQ1, first strand: chain 'NA' and resid 34 through 36 Processing sheet with id=AQ2, first strand: chain 'NB' and resid 66 through 70 Processing sheet with id=AQ3, first strand: chain 'NC' and resid 66 through 70 Processing sheet with id=AQ4, first strand: chain 'ND' and resid 66 through 70 Processing sheet with id=AQ5, first strand: chain 'NE' and resid 66 through 70 Processing sheet with id=AQ6, first strand: chain 'NF' and resid 66 through 70 Processing sheet with id=AQ7, first strand: chain 'NG' and resid 66 through 70 Processing sheet with id=AQ8, first strand: chain 'NH' and resid 66 through 70 Processing sheet with id=AQ9, first strand: chain 'NI' and resid 66 through 70 Processing sheet with id=AR1, first strand: chain 'NJ' and resid 66 through 70 Processing sheet with id=AR2, first strand: chain 'OA' and resid 66 through 70 Processing sheet with id=AR3, first strand: chain 'OA' and resid 34 through 36 Processing sheet with id=AR4, first strand: chain 'OB' and resid 66 through 70 Processing sheet with id=AR5, first strand: chain 'OC' and resid 66 through 70 Processing sheet with id=AR6, first strand: chain 'OD' and resid 66 through 70 Processing sheet with id=AR7, first strand: chain 'OE' and resid 66 through 70 Processing sheet with id=AR8, first strand: chain 'OF' and resid 66 through 70 Processing sheet with id=AR9, first strand: chain 'OG' and resid 66 through 70 Processing sheet with id=AS1, first strand: chain 'OH' and resid 66 through 70 Processing sheet with id=AS2, first strand: chain 'OI' and resid 66 through 70 Processing sheet with id=AS3, first strand: chain 'OJ' and resid 66 through 70 Processing sheet with id=AS4, first strand: chain 'PA' and resid 66 through 70 Processing sheet with id=AS5, first strand: chain 'PA' and resid 34 through 36 Processing sheet with id=AS6, first strand: chain 'PB' and resid 66 through 70 Processing sheet with id=AS7, first strand: chain 'PC' and resid 66 through 70 Processing sheet with id=AS8, first strand: chain 'PD' and resid 66 through 70 Processing sheet with id=AS9, first strand: chain 'PE' and resid 66 through 70 Processing sheet with id=AT1, first strand: chain 'PF' and resid 66 through 70 Processing sheet with id=AT2, first strand: chain 'PG' and resid 66 through 70 Processing sheet with id=AT3, first strand: chain 'PH' and resid 66 through 70 Processing sheet with id=AT4, first strand: chain 'PI' and resid 66 through 70 Processing sheet with id=AT5, first strand: chain 'PJ' and resid 66 through 70 Processing sheet with id=AT6, first strand: chain 'QA' and resid 66 through 70 Processing sheet with id=AT7, first strand: chain 'QA' and resid 34 through 36 Processing sheet with id=AT8, first strand: chain 'QB' and resid 66 through 70 Processing sheet with id=AT9, first strand: chain 'QC' and resid 66 through 70 Processing sheet with id=AU1, first strand: chain 'QD' and resid 66 through 70 Processing sheet with id=AU2, first strand: chain 'QE' and resid 66 through 70 Processing sheet with id=AU3, first strand: chain 'QF' and resid 66 through 70 Processing sheet with id=AU4, first strand: chain 'QG' and resid 66 through 70 Processing sheet with id=AU5, first strand: chain 'QH' and resid 66 through 70 Processing sheet with id=AU6, first strand: chain 'QI' and resid 66 through 70 Processing sheet with id=AU7, first strand: chain 'QJ' and resid 66 through 70 Processing sheet with id=AU8, first strand: chain 'RA' and resid 66 through 70 Processing sheet with id=AU9, first strand: chain 'RA' and resid 34 through 36 Processing sheet with id=AV1, first strand: chain 'RB' and resid 66 through 70 Processing sheet with id=AV2, first strand: chain 'RC' and resid 66 through 70 Processing sheet with id=AV3, first strand: chain 'RD' and resid 66 through 70 Processing sheet with id=AV4, first strand: chain 'RE' and resid 66 through 70 Processing sheet with id=AV5, first strand: chain 'RF' and resid 66 through 70 Processing sheet with id=AV6, first strand: chain 'RG' and resid 66 through 70 Processing sheet with id=AV7, first strand: chain 'RH' and resid 66 through 70 Processing sheet with id=AV8, first strand: chain 'RI' and resid 66 through 70 Processing sheet with id=AV9, first strand: chain 'RJ' and resid 66 through 70 Processing sheet with id=AW1, first strand: chain 'SA' and resid 66 through 70 Processing sheet with id=AW2, first strand: chain 'SA' and resid 34 through 36 Processing sheet with id=AW3, first strand: chain 'SB' and resid 66 through 70 Processing sheet with id=AW4, first strand: chain 'SC' and resid 66 through 70 Processing sheet with id=AW5, first strand: chain 'SD' and resid 66 through 70 Processing sheet with id=AW6, first strand: chain 'SE' and resid 66 through 70 Processing sheet with id=AW7, first strand: chain 'SF' and resid 66 through 70 Processing sheet with id=AW8, first strand: chain 'SG' and resid 66 through 70 Processing sheet with id=AW9, first strand: chain 'SH' and resid 66 through 70 Processing sheet with id=AX1, first strand: chain 'SI' and resid 66 through 70 Processing sheet with id=AX2, first strand: chain 'SJ' and resid 66 through 70 Processing sheet with id=AX3, first strand: chain 'TA' and resid 66 through 70 Processing sheet with id=AX4, first strand: chain 'TA' and resid 34 through 36 Processing sheet with id=AX5, first strand: chain 'TB' and resid 66 through 70 Processing sheet with id=AX6, first strand: chain 'TC' and resid 66 through 70 Processing sheet with id=AX7, first strand: chain 'TD' and resid 66 through 70 Processing sheet with id=AX8, first strand: chain 'TE' and resid 66 through 70 Processing sheet with id=AX9, first strand: chain 'TF' and resid 66 through 70 Processing sheet with id=AY1, first strand: chain 'TG' and resid 66 through 70 Processing sheet with id=AY2, first strand: chain 'TH' and resid 66 through 70 Processing sheet with id=AY3, first strand: chain 'TI' and resid 66 through 70 Processing sheet with id=AY4, first strand: chain 'TJ' and resid 66 through 70 Processing sheet with id=AY5, first strand: chain 'UA' and resid 66 through 70 Processing sheet with id=AY6, first strand: chain 'UA' and resid 34 through 36 Processing sheet with id=AY7, first strand: chain 'UB' and resid 66 through 70 Processing sheet with id=AY8, first strand: chain 'UC' and resid 66 through 70 Processing sheet with id=AY9, first strand: chain 'UD' and resid 66 through 70 Processing sheet with id=AZ1, first strand: chain 'UE' and resid 66 through 70 Processing sheet with id=AZ2, first strand: chain 'UF' and resid 66 through 70 Processing sheet with id=AZ3, first strand: chain 'UG' and resid 66 through 70 Processing sheet with id=AZ4, first strand: chain 'UH' and resid 66 through 70 Processing sheet with id=AZ5, first strand: chain 'UI' and resid 66 through 70 Processing sheet with id=AZ6, first strand: chain 'UJ' and resid 66 through 70 Processing sheet with id=AZ7, first strand: chain 'VA' and resid 66 through 70 Processing sheet with id=AZ8, first strand: chain 'VA' and resid 34 through 36 Processing sheet with id=AZ9, first strand: chain 'VB' and resid 66 through 70 Processing sheet with id=BA1, first strand: chain 'VC' and resid 66 through 70 Processing sheet with id=BA2, first strand: chain 'VD' and resid 66 through 70 Processing sheet with id=BA3, first strand: chain 'VE' and resid 66 through 70 Processing sheet with id=BA4, first strand: chain 'VF' and resid 66 through 70 Processing sheet with id=BA5, first strand: chain 'VG' and resid 66 through 70 Processing sheet with id=BA6, first strand: chain 'VH' and resid 66 through 70 Processing sheet with id=BA7, first strand: chain 'VI' and resid 66 through 70 Processing sheet with id=BA8, first strand: chain 'VJ' and resid 66 through 70 Processing sheet with id=BA9, first strand: chain 'WA' and resid 66 through 70 Processing sheet with id=BB1, first strand: chain 'WA' and resid 34 through 36 Processing sheet with id=BB2, first strand: chain 'WB' and resid 66 through 70 Processing sheet with id=BB3, first strand: chain 'WC' and resid 66 through 70 Processing sheet with id=BB4, first strand: chain 'WD' and resid 66 through 70 Processing sheet with id=BB5, first strand: chain 'WE' and resid 66 through 70 Processing sheet with id=BB6, first strand: chain 'WF' and resid 66 through 70 Processing sheet with id=BB7, first strand: chain 'WG' and resid 66 through 70 Processing sheet with id=BB8, first strand: chain 'WH' and resid 66 through 70 Processing sheet with id=BB9, first strand: chain 'WI' and resid 66 through 70 Processing sheet with id=BC1, first strand: chain 'WJ' and resid 66 through 70 Processing sheet with id=BC2, first strand: chain 'XA' and resid 66 through 70 Processing sheet with id=BC3, first strand: chain 'XA' and resid 34 through 36 Processing sheet with id=BC4, first strand: chain 'XB' and resid 66 through 70 Processing sheet with id=BC5, first strand: chain 'XC' and resid 66 through 70 Processing sheet with id=BC6, first strand: chain 'XD' and resid 66 through 70 Processing sheet with id=BC7, first strand: chain 'XE' and resid 66 through 70 Processing sheet with id=BC8, first strand: chain 'XF' and resid 66 through 70 Processing sheet with id=BC9, first strand: chain 'XG' and resid 66 through 70 Processing sheet with id=BD1, first strand: chain 'XH' and resid 66 through 70 Processing sheet with id=BD2, first strand: chain 'XI' and resid 66 through 70 Processing sheet with id=BD3, first strand: chain 'XJ' and resid 66 through 70 6336 hydrogen bonds defined for protein. 15048 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: 88.37 Time building geometry restraints manager: 31.42 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: 36696 1.34 - 1.46: 22432 1.46 - 1.57: 51488 1.57 - 1.69: 0 1.69 - 1.80: 264 Bond restraints: 110880 Sorted by residual: bond pdb=" CB ILEOG 43 " pdb=" CG2 ILEOG 43 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.09e+00 bond pdb=" CB ILEQE 43 " pdb=" CG2 ILEQE 43 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.09e+00 bond pdb=" CB ILEAG 43 " pdb=" CG2 ILEAG 43 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.08e+00 bond pdb=" CB ILEUA 43 " pdb=" CG2 ILEUA 43 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.08e+00 bond pdb=" CB ILEIJ 43 " pdb=" CG2 ILEIJ 43 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.07e+00 ... (remaining 110875 not shown) Histogram of bond angle deviations from ideal: 106.06 - 111.12: 51774 111.12 - 116.18: 27189 116.18 - 121.24: 37003 121.24 - 126.30: 32402 126.30 - 131.36: 528 Bond angle restraints: 148896 Sorted by residual: angle pdb=" NE ARGOA 56 " pdb=" CZ ARGOA 56 " pdb=" NH1 ARGOA 56 " ideal model delta sigma weight residual 121.50 119.70 1.80 1.00e+00 1.00e+00 3.25e+00 angle pdb=" NE ARGPD 56 " pdb=" CZ ARGPD 56 " pdb=" NH1 ARGPD 56 " ideal model delta sigma weight residual 121.50 119.71 1.79 1.00e+00 1.00e+00 3.21e+00 angle pdb=" N HISVF 49 " pdb=" CA HISVF 49 " pdb=" C HISVF 49 " ideal model delta sigma weight residual 111.14 113.07 -1.93 1.08e+00 8.57e-01 3.21e+00 angle pdb=" NE ARGOK 56 " pdb=" CZ ARGOK 56 " pdb=" NH1 ARGOK 56 " ideal model delta sigma weight residual 121.50 119.72 1.78 1.00e+00 1.00e+00 3.19e+00 angle pdb=" N HISRF 49 " pdb=" CA HISRF 49 " pdb=" C HISRF 49 " ideal model delta sigma weight residual 111.14 113.06 -1.92 1.08e+00 8.57e-01 3.17e+00 ... (remaining 148891 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.80: 50054 8.80 - 17.60: 9346 17.60 - 26.40: 3730 26.40 - 35.20: 2078 35.20 - 44.00: 792 Dihedral angle restraints: 66000 sinusoidal: 25344 harmonic: 40656 Sorted by residual: dihedral pdb=" CA ILEMG 43 " pdb=" CB ILEMG 43 " pdb=" CG1 ILEMG 43 " pdb=" CD1 ILEMG 43 " ideal model delta sinusoidal sigma weight residual 60.00 103.14 -43.14 3 1.50e+01 4.44e-03 7.75e+00 dihedral pdb=" CA ILEIE 43 " pdb=" CB ILEIE 43 " pdb=" CG1 ILEIE 43 " pdb=" CD1 ILEIE 43 " ideal model delta sinusoidal sigma weight residual 60.00 103.12 -43.12 3 1.50e+01 4.44e-03 7.75e+00 dihedral pdb=" CA ILEKD 43 " pdb=" CB ILEKD 43 " pdb=" CG1 ILEKD 43 " pdb=" CD1 ILEKD 43 " ideal model delta sinusoidal sigma weight residual 60.00 103.12 -43.12 3 1.50e+01 4.44e-03 7.75e+00 ... (remaining 65997 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 10020 0.025 - 0.051: 3671 0.051 - 0.076: 1537 0.076 - 0.101: 1532 0.101 - 0.127: 1456 Chirality restraints: 18216 Sorted by residual: chirality pdb=" CA ILEXK 68 " pdb=" N ILEXK 68 " pdb=" C ILEXK 68 " pdb=" CB ILEXK 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.02e-01 chirality pdb=" CA ILEEH 68 " pdb=" N ILEEH 68 " pdb=" C ILEEH 68 " pdb=" CB ILEEH 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.93e-01 chirality pdb=" CA ILEWK 68 " pdb=" N ILEWK 68 " pdb=" C ILEWK 68 " pdb=" CB ILEWK 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.91e-01 ... (remaining 18213 not shown) Planarity restraints: 18744 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHESB 7 " 0.005 2.00e-02 2.50e+03 5.36e-03 5.04e-01 pdb=" CG PHESB 7 " -0.012 2.00e-02 2.50e+03 pdb=" CD1 PHESB 7 " 0.004 2.00e-02 2.50e+03 pdb=" CD2 PHESB 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHESB 7 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 PHESB 7 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHESB 7 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEXH 7 " 0.006 2.00e-02 2.50e+03 5.29e-03 4.89e-01 pdb=" CG PHEXH 7 " -0.012 2.00e-02 2.50e+03 pdb=" CD1 PHEXH 7 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 PHEXH 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEXH 7 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHEXH 7 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHEXH 7 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEWK 7 " -0.005 2.00e-02 2.50e+03 5.24e-03 4.81e-01 pdb=" CG PHEWK 7 " 0.012 2.00e-02 2.50e+03 pdb=" CD1 PHEWK 7 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 PHEWK 7 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEWK 7 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHEWK 7 " -0.002 2.00e-02 2.50e+03 pdb=" CZ PHEWK 7 " 0.000 2.00e-02 2.50e+03 ... (remaining 18741 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.78: 19687 2.78 - 3.31: 79662 3.31 - 3.84: 170366 3.84 - 4.37: 196382 4.37 - 4.90: 361500 Nonbonded interactions: 827597 Sorted by model distance: nonbonded pdb=" SG CYSHE 35 " pdb="AU AUFD 101 " model vdw 2.245 2.980 nonbonded pdb=" SG CYSFD 35 " pdb="AU AUFD 101 " model vdw 2.254 2.980 nonbonded pdb=" SG CYSED 35 " pdb="AU AUBE 101 " model vdw 2.260 2.980 nonbonded pdb=" SG CYSPE 35 " pdb="AU AUND 101 " model vdw 2.263 2.980 nonbonded pdb=" SG CYSBE 35 " pdb="AU AUBE 101 " model vdw 2.264 2.980 ... (remaining 827592 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 6 through 71) selection = (chain 'AB' and resid 6 through 71) selection = (chain 'AC' and resid 6 through 71) selection = (chain 'AD' and resid 6 through 71) selection = (chain 'AE' and resid 6 through 71) selection = (chain 'AF' and resid 6 through 71) selection = (chain 'AG' and resid 6 through 71) selection = (chain 'AH' and resid 6 through 71) selection = (chain 'AI' and resid 6 through 71) selection = (chain 'AJ' and resid 6 through 71) selection = chain 'AK' selection = (chain 'BA' and resid 6 through 71) selection = (chain 'BB' and resid 6 through 71) selection = (chain 'BC' and resid 6 through 71) selection = (chain 'BD' and resid 6 through 71) selection = (chain 'BE' and resid 6 through 71) selection = (chain 'BF' and resid 6 through 71) selection = (chain 'BG' and resid 6 through 71) selection = (chain 'BH' and resid 6 through 71) selection = (chain 'BI' and resid 6 through 71) selection = (chain 'BJ' and resid 6 through 71) selection = chain 'BK' selection = (chain 'CA' and resid 6 through 71) selection = (chain 'CB' and resid 6 through 71) selection = (chain 'CC' and resid 6 through 71) selection = (chain 'CD' and resid 6 through 71) selection = (chain 'CE' and resid 6 through 71) selection = (chain 'CF' and resid 6 through 71) selection = chain 'CG' selection = chain 'CH' selection = (chain 'CI' and resid 6 through 71) selection = (chain 'CJ' and resid 6 through 71) selection = chain 'CK' selection = (chain 'DA' and resid 6 through 71) selection = (chain 'DB' and resid 6 through 71) selection = (chain 'DC' and resid 6 through 71) selection = (chain 'DD' and resid 6 through 71) selection = (chain 'DE' and resid 6 through 71) selection = (chain 'DF' and resid 6 through 71) selection = (chain 'DG' and resid 6 through 71) selection = (chain 'DH' and resid 6 through 71) selection = (chain 'DI' and resid 6 through 71) selection = (chain 'DJ' and resid 6 through 71) selection = chain 'DK' selection = chain 'EA' selection = chain 'EB' selection = chain 'EC' selection = chain 'ED' selection = (chain 'EE' and resid 6 through 71) selection = (chain 'EF' and resid 6 through 71) selection = (chain 'EG' and resid 6 through 71) selection = (chain 'EH' and resid 6 through 71) selection = (chain 'EI' and resid 6 through 71) selection = (chain 'EJ' and resid 6 through 71) selection = chain 'EK' selection = (chain 'FA' and resid 6 through 71) selection = (chain 'FB' and resid 6 through 71) selection = (chain 'FC' and resid 6 through 71) selection = (chain 'FD' and resid 6 through 71) selection = (chain 'FE' and resid 6 through 71) selection = (chain 'FF' and resid 6 through 71) selection = (chain 'FG' and resid 6 through 71) selection = (chain 'FH' and resid 6 through 71) selection = (chain 'FI' and resid 6 through 71) selection = (chain 'FJ' and resid 6 through 71) selection = chain 'FK' selection = chain 'GA' selection = chain 'GB' selection = (chain 'GC' and resid 6 through 71) selection = (chain 'GD' and resid 6 through 71) selection = chain 'GE' selection = chain 'GF' selection = (chain 'GG' and resid 6 through 71) selection = (chain 'GH' and resid 6 through 71) selection = (chain 'GI' and resid 6 through 71) selection = (chain 'GJ' and resid 6 through 71) selection = chain 'GK' selection = (chain 'HA' and resid 6 through 71) selection = (chain 'HB' and resid 6 through 71) selection = (chain 'HC' and resid 6 through 71) selection = (chain 'HD' and resid 6 through 71) selection = chain 'HE' selection = chain 'HF' selection = (chain 'HG' and resid 6 through 71) selection = (chain 'HH' and resid 6 through 71) selection = (chain 'HI' and resid 6 through 71) selection = (chain 'HJ' and resid 6 through 71) selection = chain 'HK' selection = (chain 'IA' and resid 6 through 71) selection = (chain 'IB' and resid 6 through 71) selection = chain 'IC' selection = chain 'ID' selection = (chain 'IE' and resid 6 through 71) selection = (chain 'IF' and resid 6 through 71) selection = (chain 'IG' and resid 6 through 71) selection = (chain 'IH' and resid 6 through 71) selection = (chain 'II' and resid 6 through 71) selection = (chain 'IJ' and resid 6 through 71) selection = chain 'IK' selection = (chain 'JA' and resid 6 through 71) selection = (chain 'JB' and resid 6 through 71) selection = chain 'JC' selection = chain 'JD' selection = chain 'JE' selection = chain 'JF' selection = (chain 'JG' and resid 6 through 71) selection = (chain 'JH' and resid 6 through 71) selection = chain 'JI' selection = chain 'JJ' selection = chain 'JK' selection = chain 'KA' selection = chain 'KB' selection = (chain 'KC' and resid 6 through 71) selection = (chain 'KD' and resid 6 through 71) selection = (chain 'KE' and resid 6 through 71) selection = (chain 'KF' and resid 6 through 71) selection = chain 'KG' selection = chain 'KH' selection = chain 'KI' selection = chain 'KJ' selection = chain 'KK' selection = chain 'LA' selection = chain 'LB' selection = chain 'LC' selection = chain 'LD' selection = (chain 'LE' and resid 6 through 71) selection = (chain 'LF' and resid 6 through 71) selection = (chain 'LG' and resid 6 through 71) selection = (chain 'LH' and resid 6 through 71) selection = (chain 'LI' and resid 6 through 71) selection = (chain 'LJ' and resid 6 through 71) selection = chain 'LK' selection = (chain 'MA' and resid 6 through 71) selection = (chain 'MB' and resid 6 through 71) selection = chain 'MC' selection = chain 'MD' selection = chain 'ME' selection = chain 'MF' selection = chain 'MG' selection = chain 'MH' selection = chain 'MI' selection = chain 'MJ' selection = chain 'MK' selection = chain 'NA' selection = chain 'NB' selection = (chain 'NC' and resid 6 through 71) selection = (chain 'ND' and resid 6 through 71) selection = (chain 'NE' and resid 6 through 71) selection = (chain 'NF' and resid 6 through 71) selection = chain 'NG' selection = chain 'NH' selection = chain 'NI' selection = chain 'NJ' selection = chain 'NK' selection = (chain 'OA' and resid 6 through 71) selection = (chain 'OB' and resid 6 through 71) selection = chain 'OC' selection = chain 'OD' selection = chain 'OE' selection = chain 'OF' selection = (chain 'OG' and resid 6 through 71) selection = (chain 'OH' and resid 6 through 71) selection = (chain 'OI' and resid 6 through 71) selection = (chain 'OJ' and resid 6 through 71) selection = chain 'OK' selection = (chain 'PA' and resid 6 through 71) selection = (chain 'PB' and resid 6 through 71) selection = (chain 'PC' and resid 6 through 71) selection = (chain 'PD' and resid 6 through 71) selection = chain 'PE' selection = chain 'PF' selection = chain 'PG' selection = chain 'PH' selection = chain 'PI' selection = chain 'PJ' selection = chain 'PK' selection = chain 'QA' selection = chain 'QB' selection = chain 'QC' selection = chain 'QD' selection = chain 'QE' selection = chain 'QF' selection = (chain 'QG' and resid 6 through 71) selection = (chain 'QH' and resid 6 through 71) selection = chain 'QI' selection = chain 'QJ' selection = chain 'QK' selection = chain 'RA' selection = chain 'RB' selection = (chain 'RC' and resid 6 through 71) selection = (chain 'RD' and resid 6 through 71) selection = (chain 'RE' and resid 6 through 71) selection = (chain 'RF' and resid 6 through 71) selection = chain 'RG' selection = chain 'RH' selection = chain 'RI' selection = chain 'RJ' selection = chain 'RK' selection = chain 'SA' selection = chain 'SB' selection = chain 'SC' selection = chain 'SD' selection = (chain 'SE' and resid 6 through 71) selection = (chain 'SF' and resid 6 through 71) selection = chain 'SG' selection = chain 'SH' selection = chain 'SI' selection = chain 'SJ' selection = chain 'SK' selection = chain 'TA' selection = chain 'TB' selection = chain 'TC' selection = chain 'TD' selection = (chain 'TE' and resid 6 through 71) selection = (chain 'TF' and resid 6 through 71) selection = chain 'TG' selection = chain 'TH' selection = (chain 'TI' and resid 6 through 71) selection = (chain 'TJ' and resid 6 through 71) selection = chain 'TK' selection = chain 'UA' selection = chain 'UB' selection = chain 'UC' selection = chain 'UD' selection = chain 'UE' selection = chain 'UF' selection = chain 'UG' selection = chain 'UH' selection = chain 'UI' selection = chain 'UJ' selection = chain 'UK' selection = chain 'VA' selection = chain 'VB' selection = chain 'VC' selection = chain 'VD' selection = chain 'VE' selection = chain 'VF' selection = chain 'VG' selection = chain 'VH' selection = chain 'VI' selection = chain 'VJ' selection = chain 'VK' selection = (chain 'WA' and resid 6 through 71) selection = (chain 'WB' and resid 6 through 71) selection = chain 'WC' selection = chain 'WD' selection = chain 'WE' selection = chain 'WF' selection = chain 'WG' selection = chain 'WH' selection = chain 'WI' selection = chain 'WJ' selection = chain 'WK' selection = chain 'XA' selection = chain 'XB' selection = chain 'XC' selection = chain 'XD' selection = chain 'XE' selection = chain 'XF' selection = chain 'XG' selection = chain 'XH' selection = chain 'XI' selection = chain 'XJ' selection = chain 'XK' } 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: 0.450 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 6.880 Check model and map are aligned: 1.160 Set scattering table: 0.750 Process input model: 252.450 Find NCS groups from input model: 8.400 Set up NCS constraints: 5.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 277.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.034 110880 Z= 0.426 Angle : 0.603 2.878 148896 Z= 0.375 Chirality : 0.049 0.127 18216 Planarity : 0.002 0.006 18744 Dihedral : 13.268 43.999 39600 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % 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: -2.44 (0.06), residues: 13464 helix: None (None), residues: 0 sheet: -1.25 (0.05), residues: 8712 loop : -2.05 (0.06), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISOF 49 PHE 0.012 0.002 PHESB 7 TYR 0.009 0.002 TYRXE 60 ARG 0.001 0.000 ARGBI 56 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5407 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5407 time to evaluate : 9.234 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 45 GLN cc_start: 0.8870 (tt0) cc_final: 0.8352 (tt0) REVERT: AA 50 THR cc_start: 0.8569 (m) cc_final: 0.8272 (p) REVERT: AA 54 LYS cc_start: 0.9095 (tttt) cc_final: 0.8371 (tttp) REVERT: AB 50 THR cc_start: 0.9249 (m) cc_final: 0.8858 (p) REVERT: AB 60 TYR cc_start: 0.8423 (t80) cc_final: 0.8114 (t80) REVERT: AC 56 ARG cc_start: 0.8270 (mtt90) cc_final: 0.7953 (ttm110) REVERT: AD 42 LEU cc_start: 0.9139 (tp) cc_final: 0.8763 (tt) REVERT: AD 56 ARG cc_start: 0.8497 (mtt90) cc_final: 0.8192 (mtp-110) REVERT: AE 13 LEU cc_start: 0.8823 (mt) cc_final: 0.7464 (mt) REVERT: AE 50 THR cc_start: 0.8558 (m) cc_final: 0.8189 (p) REVERT: AF 38 LYS cc_start: 0.8914 (tttt) cc_final: 0.8709 (tttm) REVERT: AF 50 THR cc_start: 0.9046 (m) cc_final: 0.8626 (p) REVERT: AG 38 LYS cc_start: 0.8542 (tttt) cc_final: 0.8290 (tttp) REVERT: AG 60 TYR cc_start: 0.8637 (t80) cc_final: 0.8409 (t80) REVERT: AH 13 LEU cc_start: 0.8720 (mt) cc_final: 0.8429 (mm) REVERT: AH 50 THR cc_start: 0.8955 (m) cc_final: 0.8390 (t) REVERT: AI 40 GLU cc_start: 0.6924 (mt-10) cc_final: 0.6192 (mt-10) REVERT: AI 50 THR cc_start: 0.8105 (m) cc_final: 0.7341 (t) REVERT: AI 62 GLN cc_start: 0.8185 (mt0) cc_final: 0.7912 (mt0) REVERT: AJ 50 THR cc_start: 0.8835 (m) cc_final: 0.8336 (p) REVERT: AK 19 VAL cc_start: 0.8430 (t) cc_final: 0.7797 (m) REVERT: AK 50 THR cc_start: 0.8362 (m) cc_final: 0.7391 (p) REVERT: AK 54 LYS cc_start: 0.8740 (tttt) cc_final: 0.8293 (tttm) REVERT: AK 69 GLU cc_start: 0.8689 (mt-10) cc_final: 0.8287 (mt-10) REVERT: BA 45 GLN cc_start: 0.8786 (tt0) cc_final: 0.8337 (tt0) REVERT: BA 50 THR cc_start: 0.8666 (m) cc_final: 0.8127 (t) REVERT: BA 54 LYS cc_start: 0.8819 (tttt) cc_final: 0.8483 (tttm) REVERT: BB 50 THR cc_start: 0.9363 (m) cc_final: 0.9064 (p) REVERT: BB 60 TYR cc_start: 0.8470 (t80) cc_final: 0.8237 (t80) REVERT: BC 54 LYS cc_start: 0.8539 (tttt) cc_final: 0.8023 (ttpt) REVERT: BC 56 ARG cc_start: 0.8305 (mtt90) cc_final: 0.8040 (ttm110) REVERT: BD 38 LYS cc_start: 0.8417 (tttt) cc_final: 0.8174 (tptt) REVERT: BD 56 ARG cc_start: 0.8503 (mtt90) cc_final: 0.8189 (mtp-110) REVERT: BD 60 TYR cc_start: 0.7965 (t80) cc_final: 0.7579 (t80) REVERT: BD 62 GLN cc_start: 0.8812 (mt0) cc_final: 0.8606 (mm-40) REVERT: BE 7 PHE cc_start: 0.8712 (p90) cc_final: 0.8426 (p90) REVERT: BE 13 LEU cc_start: 0.8817 (mt) cc_final: 0.7414 (mt) REVERT: BE 50 THR cc_start: 0.8834 (m) cc_final: 0.8140 (p) REVERT: BF 8 VAL cc_start: 0.9315 (m) cc_final: 0.9076 (p) REVERT: BF 13 LEU cc_start: 0.8853 (mt) cc_final: 0.8608 (mt) REVERT: BF 15 ASP cc_start: 0.7421 (m-30) cc_final: 0.7190 (m-30) REVERT: BF 50 THR cc_start: 0.8945 (m) cc_final: 0.8603 (p) REVERT: BG 38 LYS cc_start: 0.8685 (tttt) cc_final: 0.8377 (tttp) REVERT: BH 7 PHE cc_start: 0.8994 (p90) cc_final: 0.8785 (p90) REVERT: BH 50 THR cc_start: 0.9181 (m) cc_final: 0.8706 (t) REVERT: BI 38 LYS cc_start: 0.8718 (tttt) cc_final: 0.8474 (tptt) REVERT: BI 40 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6433 (mt-10) REVERT: BI 50 THR cc_start: 0.8503 (m) cc_final: 0.7836 (t) REVERT: BI 54 LYS cc_start: 0.8907 (tttt) cc_final: 0.8658 (tttt) REVERT: BI 69 GLU cc_start: 0.7186 (mt-10) cc_final: 0.6795 (mm-30) REVERT: BJ 50 THR cc_start: 0.8664 (m) cc_final: 0.8209 (p) REVERT: BJ 61 ILE cc_start: 0.9434 (mt) cc_final: 0.9228 (mt) REVERT: BK 50 THR cc_start: 0.7867 (m) cc_final: 0.7289 (p) REVERT: BK 54 LYS cc_start: 0.8109 (tttt) cc_final: 0.7720 (ttmt) REVERT: BK 69 GLU cc_start: 0.8538 (mt-10) cc_final: 0.7895 (mt-10) REVERT: CA 45 GLN cc_start: 0.8849 (tt0) cc_final: 0.8480 (tt0) REVERT: CA 50 THR cc_start: 0.8383 (m) cc_final: 0.7865 (t) REVERT: CA 54 LYS cc_start: 0.8872 (tttt) cc_final: 0.8412 (tttp) REVERT: CA 56 ARG cc_start: 0.8569 (mtt90) cc_final: 0.8367 (ttm-80) REVERT: CB 47 THR cc_start: 0.7991 (p) cc_final: 0.7471 (p) REVERT: CB 50 THR cc_start: 0.9167 (m) cc_final: 0.8827 (p) REVERT: CB 60 TYR cc_start: 0.8428 (t80) cc_final: 0.8205 (t80) REVERT: CC 54 LYS cc_start: 0.8473 (tttt) cc_final: 0.8023 (ttpt) REVERT: CC 56 ARG cc_start: 0.8251 (mtt90) cc_final: 0.7924 (ttm110) REVERT: CD 42 LEU cc_start: 0.9082 (tp) cc_final: 0.8796 (tt) REVERT: CD 56 ARG cc_start: 0.8466 (mtt90) cc_final: 0.8104 (mtp-110) REVERT: CD 60 TYR cc_start: 0.7871 (t80) cc_final: 0.7605 (t80) REVERT: CE 50 THR cc_start: 0.8549 (m) cc_final: 0.8138 (p) REVERT: CF 8 VAL cc_start: 0.9268 (m) cc_final: 0.8976 (p) REVERT: CF 15 ASP cc_start: 0.7312 (m-30) cc_final: 0.7044 (m-30) REVERT: CF 50 THR cc_start: 0.8833 (m) cc_final: 0.8558 (p) REVERT: CF 61 ILE cc_start: 0.9071 (mt) cc_final: 0.8866 (mt) REVERT: CG 38 LYS cc_start: 0.8666 (tttt) cc_final: 0.8409 (tttp) REVERT: CG 54 LYS cc_start: 0.8572 (tttt) cc_final: 0.8224 (ttmm) REVERT: CG 60 TYR cc_start: 0.8617 (t80) cc_final: 0.8399 (t80) REVERT: CI 40 GLU cc_start: 0.7155 (mt-10) cc_final: 0.6573 (mt-10) REVERT: CI 50 THR cc_start: 0.8471 (m) cc_final: 0.7800 (t) REVERT: CI 54 LYS cc_start: 0.8931 (tttt) cc_final: 0.8175 (ttmt) REVERT: CI 56 ARG cc_start: 0.8252 (mtt90) cc_final: 0.8047 (ttm110) REVERT: CI 69 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6931 (mm-30) REVERT: CJ 10 ILE cc_start: 0.9243 (mt) cc_final: 0.9027 (mp) REVERT: CJ 50 THR cc_start: 0.8837 (m) cc_final: 0.8514 (p) REVERT: CJ 54 LYS cc_start: 0.8631 (tttt) cc_final: 0.8300 (tttp) REVERT: CK 19 VAL cc_start: 0.8403 (t) cc_final: 0.7854 (m) REVERT: CK 50 THR cc_start: 0.8360 (m) cc_final: 0.7601 (p) REVERT: CK 54 LYS cc_start: 0.8460 (tttt) cc_final: 0.7955 (ttmt) REVERT: CK 69 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8335 (mt-10) REVERT: DA 45 GLN cc_start: 0.8910 (tt0) cc_final: 0.8590 (tt0) REVERT: DA 50 THR cc_start: 0.8208 (m) cc_final: 0.7817 (t) REVERT: DA 54 LYS cc_start: 0.8929 (tttt) cc_final: 0.8493 (tttp) REVERT: DA 69 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7480 (tm-30) REVERT: DB 50 THR cc_start: 0.9152 (m) cc_final: 0.8770 (p) REVERT: DB 60 TYR cc_start: 0.8434 (t80) cc_final: 0.8230 (t80) REVERT: DC 56 ARG cc_start: 0.8212 (mtt90) cc_final: 0.7746 (ttm110) REVERT: DD 7 PHE cc_start: 0.8817 (p90) cc_final: 0.8501 (p90) REVERT: DD 38 LYS cc_start: 0.8897 (tttt) cc_final: 0.8495 (tptt) REVERT: DD 42 LEU cc_start: 0.9073 (tp) cc_final: 0.8662 (tt) REVERT: DD 50 THR cc_start: 0.8528 (m) cc_final: 0.8109 (p) REVERT: DD 56 ARG cc_start: 0.8213 (mtt90) cc_final: 0.7848 (mtp-110) REVERT: DE 13 LEU cc_start: 0.8890 (mt) cc_final: 0.8678 (mt) REVERT: DE 50 THR cc_start: 0.8690 (m) cc_final: 0.8280 (p) REVERT: DE 54 LYS cc_start: 0.8688 (tttt) cc_final: 0.8213 (ttmm) REVERT: DF 15 ASP cc_start: 0.7415 (m-30) cc_final: 0.6916 (m-30) REVERT: DF 50 THR cc_start: 0.8893 (m) cc_final: 0.8552 (p) REVERT: DF 69 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7647 (mt-10) REVERT: DG 38 LYS cc_start: 0.8790 (tttt) cc_final: 0.8339 (tttp) REVERT: DG 50 THR cc_start: 0.8112 (m) cc_final: 0.7445 (p) REVERT: DI 38 LYS cc_start: 0.8776 (tttt) cc_final: 0.8459 (tptt) REVERT: DI 40 GLU cc_start: 0.7150 (mt-10) cc_final: 0.6632 (mt-10) REVERT: DI 50 THR cc_start: 0.8899 (m) cc_final: 0.8261 (t) REVERT: DI 54 LYS cc_start: 0.8742 (tttt) cc_final: 0.8185 (ttmt) REVERT: DI 69 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6805 (mm-30) REVERT: DJ 13 LEU cc_start: 0.8878 (mt) cc_final: 0.8637 (mp) REVERT: DJ 50 THR cc_start: 0.8467 (m) cc_final: 0.7987 (p) REVERT: DK 19 VAL cc_start: 0.8339 (t) cc_final: 0.7793 (m) REVERT: DK 50 THR cc_start: 0.8358 (m) cc_final: 0.7525 (p) REVERT: DK 54 LYS cc_start: 0.8817 (tttt) cc_final: 0.8126 (ttmt) REVERT: DK 69 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8070 (mt-10) REVERT: EA 45 GLN cc_start: 0.8923 (tt0) cc_final: 0.8586 (tt0) REVERT: EA 50 THR cc_start: 0.8427 (m) cc_final: 0.7935 (t) REVERT: EA 54 LYS cc_start: 0.8815 (tttt) cc_final: 0.8373 (tttp) REVERT: EA 56 ARG cc_start: 0.8580 (mtt90) cc_final: 0.8299 (ttm-80) REVERT: EB 50 THR cc_start: 0.9319 (m) cc_final: 0.9068 (p) REVERT: EB 60 TYR cc_start: 0.8514 (t80) cc_final: 0.8308 (t80) REVERT: EB 68 ILE cc_start: 0.8564 (tt) cc_final: 0.8302 (tp) REVERT: EC 54 LYS cc_start: 0.8330 (tttt) cc_final: 0.7870 (ttpt) REVERT: EC 56 ARG cc_start: 0.8234 (mtt90) cc_final: 0.7930 (ttm110) REVERT: ED 7 PHE cc_start: 0.8709 (p90) cc_final: 0.8465 (p90) REVERT: ED 38 LYS cc_start: 0.8981 (tttt) cc_final: 0.8547 (tptt) REVERT: ED 42 LEU cc_start: 0.8861 (tp) cc_final: 0.8487 (tt) REVERT: ED 54 LYS cc_start: 0.8759 (tttt) cc_final: 0.8177 (ttmt) REVERT: EE 7 PHE cc_start: 0.8527 (p90) cc_final: 0.8203 (p90) REVERT: EE 47 THR cc_start: 0.8422 (p) cc_final: 0.8117 (p) REVERT: EE 50 THR cc_start: 0.8213 (m) cc_final: 0.7604 (p) REVERT: EE 54 LYS cc_start: 0.8758 (tttt) cc_final: 0.8372 (ttmt) REVERT: EF 8 VAL cc_start: 0.9236 (m) cc_final: 0.8947 (p) REVERT: EF 15 ASP cc_start: 0.7440 (m-30) cc_final: 0.7012 (m-30) REVERT: EF 38 LYS cc_start: 0.8743 (tttt) cc_final: 0.8504 (tttm) REVERT: EF 50 THR cc_start: 0.8938 (m) cc_final: 0.8574 (p) REVERT: EF 61 ILE cc_start: 0.9001 (mt) cc_final: 0.8794 (mt) REVERT: EF 69 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7786 (mt-10) REVERT: EG 38 LYS cc_start: 0.8808 (tttt) cc_final: 0.8447 (tttp) REVERT: EG 50 THR cc_start: 0.8094 (m) cc_final: 0.7412 (p) REVERT: EG 60 TYR cc_start: 0.8556 (t80) cc_final: 0.8286 (t80) REVERT: EH 7 PHE cc_start: 0.9042 (p90) cc_final: 0.8730 (p90) REVERT: EI 38 LYS cc_start: 0.8755 (tttt) cc_final: 0.8499 (tptt) REVERT: EI 40 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6405 (mt-10) REVERT: EI 50 THR cc_start: 0.8580 (m) cc_final: 0.7750 (t) REVERT: EI 54 LYS cc_start: 0.8913 (tttt) cc_final: 0.8149 (ttmt) REVERT: EI 56 ARG cc_start: 0.8149 (mtt90) cc_final: 0.7877 (ttm110) REVERT: EI 62 GLN cc_start: 0.8258 (mt0) cc_final: 0.8038 (mt0) REVERT: EI 69 GLU cc_start: 0.7273 (mt-10) cc_final: 0.6848 (mm-30) REVERT: EJ 50 THR cc_start: 0.8590 (m) cc_final: 0.8196 (p) REVERT: EJ 54 LYS cc_start: 0.8739 (tttt) cc_final: 0.8506 (tttp) REVERT: EK 13 LEU cc_start: 0.8683 (mt) cc_final: 0.8356 (mt) REVERT: EK 19 VAL cc_start: 0.8502 (t) cc_final: 0.8143 (p) REVERT: EK 50 THR cc_start: 0.8363 (m) cc_final: 0.7582 (p) REVERT: EK 54 LYS cc_start: 0.8554 (tttt) cc_final: 0.7990 (ttmt) REVERT: EK 69 GLU cc_start: 0.8592 (mt-10) cc_final: 0.7965 (mt-10) REVERT: FA 45 GLN cc_start: 0.8944 (tt0) cc_final: 0.8599 (tt0) REVERT: FA 50 THR cc_start: 0.8211 (m) cc_final: 0.7893 (t) REVERT: FA 54 LYS cc_start: 0.8865 (tttt) cc_final: 0.8437 (tttp) REVERT: FA 56 ARG cc_start: 0.8531 (mtt90) cc_final: 0.8328 (ttm-80) REVERT: FB 50 THR cc_start: 0.9125 (m) cc_final: 0.8743 (p) REVERT: FB 60 TYR cc_start: 0.8471 (t80) cc_final: 0.8236 (t80) REVERT: FC 56 ARG cc_start: 0.8254 (mtt90) cc_final: 0.7835 (ttm110) REVERT: FD 7 PHE cc_start: 0.8790 (p90) cc_final: 0.8488 (p90) REVERT: FD 38 LYS cc_start: 0.8875 (tttt) cc_final: 0.8596 (tptt) REVERT: FD 42 LEU cc_start: 0.9028 (tp) cc_final: 0.8780 (tt) REVERT: FE 7 PHE cc_start: 0.8350 (p90) cc_final: 0.8148 (p90) REVERT: FE 50 THR cc_start: 0.8167 (m) cc_final: 0.7746 (p) REVERT: FE 54 LYS cc_start: 0.8730 (tttt) cc_final: 0.8201 (ttmt) REVERT: FF 38 LYS cc_start: 0.9034 (tttt) cc_final: 0.8707 (tttm) REVERT: FF 50 THR cc_start: 0.9028 (m) cc_final: 0.8631 (p) REVERT: FG 38 LYS cc_start: 0.8575 (tttt) cc_final: 0.8336 (tttp) REVERT: FG 50 THR cc_start: 0.7894 (m) cc_final: 0.7238 (p) REVERT: FG 56 ARG cc_start: 0.8437 (mtt90) cc_final: 0.8100 (mtt90) REVERT: FG 60 TYR cc_start: 0.8653 (t80) cc_final: 0.8419 (t80) REVERT: FH 7 PHE cc_start: 0.9065 (p90) cc_final: 0.8808 (p90) REVERT: FI 18 ASN cc_start: 0.8317 (m-40) cc_final: 0.8097 (m-40) REVERT: FI 50 THR cc_start: 0.8725 (m) cc_final: 0.7899 (t) REVERT: FI 54 LYS cc_start: 0.8633 (tttt) cc_final: 0.8090 (ttmt) REVERT: FI 69 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6892 (mm-30) REVERT: FJ 50 THR cc_start: 0.8543 (m) cc_final: 0.7990 (p) REVERT: FK 19 VAL cc_start: 0.8551 (t) cc_final: 0.8232 (p) REVERT: FK 50 THR cc_start: 0.8313 (m) cc_final: 0.7484 (p) REVERT: FK 54 LYS cc_start: 0.8760 (tttt) cc_final: 0.8068 (ttmt) REVERT: FK 60 TYR cc_start: 0.8525 (t80) cc_final: 0.7925 (t80) REVERT: FK 69 GLU cc_start: 0.8438 (mt-10) cc_final: 0.7945 (mt-10) REVERT: GA 45 GLN cc_start: 0.8903 (tt0) cc_final: 0.8657 (tt0) REVERT: GA 50 THR cc_start: 0.8501 (m) cc_final: 0.8028 (t) REVERT: GA 54 LYS cc_start: 0.8789 (tttt) cc_final: 0.8325 (tttp) REVERT: GB 47 THR cc_start: 0.7765 (p) cc_final: 0.7513 (t) REVERT: GB 50 THR cc_start: 0.9271 (m) cc_final: 0.9021 (p) REVERT: GC 54 LYS cc_start: 0.8437 (tttt) cc_final: 0.7894 (ttpt) REVERT: GC 56 ARG cc_start: 0.8310 (mtt90) cc_final: 0.8024 (ttm110) REVERT: GD 37 ASP cc_start: 0.6720 (m-30) cc_final: 0.6441 (m-30) REVERT: GD 42 LEU cc_start: 0.9111 (tp) cc_final: 0.8720 (tt) REVERT: GD 54 LYS cc_start: 0.8849 (tttt) cc_final: 0.8495 (ttmt) REVERT: GE 50 THR cc_start: 0.9132 (m) cc_final: 0.8464 (p) REVERT: GE 54 LYS cc_start: 0.8592 (tttt) cc_final: 0.8193 (ttmm) REVERT: GF 13 LEU cc_start: 0.9209 (mt) cc_final: 0.8979 (mt) REVERT: GF 50 THR cc_start: 0.9014 (m) cc_final: 0.8632 (p) REVERT: GG 38 LYS cc_start: 0.8662 (tttt) cc_final: 0.8296 (tttp) REVERT: GH 13 LEU cc_start: 0.8699 (mt) cc_final: 0.8451 (mt) REVERT: GH 56 ARG cc_start: 0.7591 (mtt90) cc_final: 0.7367 (mtp-110) REVERT: GI 18 ASN cc_start: 0.8227 (m-40) cc_final: 0.7968 (t0) REVERT: GI 38 LYS cc_start: 0.8422 (tttt) cc_final: 0.8096 (tptt) REVERT: GI 40 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6423 (mt-10) REVERT: GI 50 THR cc_start: 0.8228 (m) cc_final: 0.7446 (t) REVERT: GI 54 LYS cc_start: 0.8862 (tttt) cc_final: 0.8080 (ttmt) REVERT: GI 56 ARG cc_start: 0.8171 (mtt90) cc_final: 0.7850 (ttm110) REVERT: GI 69 GLU cc_start: 0.6947 (mt-10) cc_final: 0.6358 (mm-30) REVERT: GJ 50 THR cc_start: 0.8635 (m) cc_final: 0.8136 (p) REVERT: GK 19 VAL cc_start: 0.8372 (t) cc_final: 0.7954 (p) REVERT: GK 50 THR cc_start: 0.7844 (m) cc_final: 0.7262 (p) REVERT: GK 54 LYS cc_start: 0.8291 (tttt) cc_final: 0.7987 (tttp) REVERT: GK 69 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8200 (mt-10) REVERT: HA 45 GLN cc_start: 0.8789 (tt0) cc_final: 0.8290 (tt0) REVERT: HA 50 THR cc_start: 0.8519 (m) cc_final: 0.8101 (t) REVERT: HA 54 LYS cc_start: 0.8904 (tttt) cc_final: 0.8494 (tttp) REVERT: HA 56 ARG cc_start: 0.8562 (mtt90) cc_final: 0.8333 (ttm-80) REVERT: HA 69 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7348 (tm-30) REVERT: HB 47 THR cc_start: 0.7582 (p) cc_final: 0.7282 (t) REVERT: HB 50 THR cc_start: 0.8868 (m) cc_final: 0.8556 (p) REVERT: HB 60 TYR cc_start: 0.8477 (t80) cc_final: 0.8238 (t80) REVERT: HC 54 LYS cc_start: 0.8382 (tttt) cc_final: 0.7863 (ttpt) REVERT: HC 56 ARG cc_start: 0.8307 (mtt90) cc_final: 0.8051 (ttm110) REVERT: HD 7 PHE cc_start: 0.8824 (p90) cc_final: 0.8480 (p90) REVERT: HD 38 LYS cc_start: 0.8904 (tttt) cc_final: 0.8472 (tptt) REVERT: HD 42 LEU cc_start: 0.9103 (tp) cc_final: 0.8702 (tt) REVERT: HD 54 LYS cc_start: 0.9021 (tttt) cc_final: 0.8528 (ttmt) REVERT: HD 56 ARG cc_start: 0.8244 (mtt90) cc_final: 0.8029 (ttm-80) REVERT: HE 50 THR cc_start: 0.8809 (m) cc_final: 0.8218 (p) REVERT: HF 7 PHE cc_start: 0.8637 (p90) cc_final: 0.8093 (p90) REVERT: HF 50 THR cc_start: 0.8999 (m) cc_final: 0.8595 (p) REVERT: HG 38 LYS cc_start: 0.8823 (tttt) cc_final: 0.8350 (tttp) REVERT: HH 50 THR cc_start: 0.9268 (m) cc_final: 0.8823 (t) REVERT: HI 38 LYS cc_start: 0.8551 (tttt) cc_final: 0.8138 (tptt) REVERT: HI 40 GLU cc_start: 0.6902 (mt-10) cc_final: 0.6314 (mt-10) REVERT: HI 50 THR cc_start: 0.8227 (m) cc_final: 0.7717 (t) REVERT: HI 69 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6718 (mm-30) REVERT: HJ 50 THR cc_start: 0.8667 (m) cc_final: 0.8176 (p) REVERT: HK 19 VAL cc_start: 0.8297 (t) cc_final: 0.7839 (p) REVERT: HK 50 THR cc_start: 0.7865 (m) cc_final: 0.7304 (p) REVERT: HK 54 LYS cc_start: 0.8658 (tttt) cc_final: 0.8312 (tttm) REVERT: HK 60 TYR cc_start: 0.8500 (t80) cc_final: 0.7952 (t80) REVERT: HK 69 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8165 (tm-30) REVERT: IA 45 GLN cc_start: 0.8870 (tt0) cc_final: 0.8566 (tt0) REVERT: IA 50 THR cc_start: 0.8501 (m) cc_final: 0.8003 (t) REVERT: IA 54 LYS cc_start: 0.8812 (tttt) cc_final: 0.8549 (tttp) REVERT: IB 50 THR cc_start: 0.9206 (m) cc_final: 0.8826 (p) REVERT: IC 54 LYS cc_start: 0.8619 (tttt) cc_final: 0.8216 (mtpp) REVERT: ID 38 LYS cc_start: 0.8343 (tttt) cc_final: 0.8062 (tptt) REVERT: ID 42 LEU cc_start: 0.9145 (tp) cc_final: 0.8797 (tt) REVERT: ID 50 THR cc_start: 0.8538 (m) cc_final: 0.8087 (p) REVERT: ID 54 LYS cc_start: 0.9036 (tttt) cc_final: 0.8779 (ttmt) REVERT: ID 56 ARG cc_start: 0.8446 (mtt90) cc_final: 0.7754 (mtp-110) REVERT: ID 60 TYR cc_start: 0.7802 (t80) cc_final: 0.7576 (t80) REVERT: IE 50 THR cc_start: 0.8322 (m) cc_final: 0.7924 (p) REVERT: IE 54 LYS cc_start: 0.8647 (tttt) cc_final: 0.8424 (ttmm) REVERT: IF 8 VAL cc_start: 0.9258 (m) cc_final: 0.9004 (p) REVERT: IF 50 THR cc_start: 0.8812 (m) cc_final: 0.8512 (p) REVERT: IG 38 LYS cc_start: 0.8700 (tttt) cc_final: 0.8428 (tttp) REVERT: IG 54 LYS cc_start: 0.8570 (tttt) cc_final: 0.8260 (ttmm) REVERT: IG 60 TYR cc_start: 0.8527 (t80) cc_final: 0.8297 (t80) REVERT: IH 13 LEU cc_start: 0.8670 (mt) cc_final: 0.8452 (mm) REVERT: II 38 LYS cc_start: 0.8715 (tttt) cc_final: 0.8511 (tptt) REVERT: II 40 GLU cc_start: 0.7284 (mt-10) cc_final: 0.6617 (mt-10) REVERT: II 50 THR cc_start: 0.8485 (m) cc_final: 0.7890 (t) REVERT: II 54 LYS cc_start: 0.8670 (tttt) cc_final: 0.8088 (ttmt) REVERT: IJ 18 ASN cc_start: 0.8422 (m-40) cc_final: 0.8222 (m-40) REVERT: IJ 38 LYS cc_start: 0.8441 (tttt) cc_final: 0.8233 (tptt) REVERT: IJ 47 THR cc_start: 0.8278 (p) cc_final: 0.8016 (p) REVERT: IJ 50 THR cc_start: 0.8847 (m) cc_final: 0.8456 (p) REVERT: IJ 54 LYS cc_start: 0.8501 (tttt) cc_final: 0.8198 (tttp) REVERT: IJ 71 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6807 (tm-30) REVERT: IK 50 THR cc_start: 0.7844 (m) cc_final: 0.7262 (p) REVERT: IK 54 LYS cc_start: 0.8211 (tttt) cc_final: 0.7806 (ttmt) REVERT: IK 69 GLU cc_start: 0.8541 (mt-10) cc_final: 0.8117 (mt-10) REVERT: JA 19 VAL cc_start: 0.9367 (t) cc_final: 0.8843 (p) REVERT: JA 45 GLN cc_start: 0.8956 (tt0) cc_final: 0.8596 (tt0) REVERT: JA 50 THR cc_start: 0.8398 (m) cc_final: 0.8136 (p) REVERT: JA 54 LYS cc_start: 0.9033 (tttt) cc_final: 0.8521 (tttp) REVERT: JB 50 THR cc_start: 0.9137 (m) cc_final: 0.8753 (p) REVERT: JB 60 TYR cc_start: 0.8484 (t80) cc_final: 0.8234 (t80) REVERT: JC 40 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7566 (mt-10) REVERT: JC 56 ARG cc_start: 0.8149 (mtt90) cc_final: 0.7736 (ttm110) REVERT: JD 42 LEU cc_start: 0.9154 (tp) cc_final: 0.8837 (tt) REVERT: JD 50 THR cc_start: 0.8372 (m) cc_final: 0.7925 (p) REVERT: JD 54 LYS cc_start: 0.8837 (tttt) cc_final: 0.8515 (ttmt) REVERT: JD 56 ARG cc_start: 0.8464 (mtt90) cc_final: 0.7945 (mtp-110) REVERT: JE 7 PHE cc_start: 0.8653 (p90) cc_final: 0.8432 (p90) REVERT: JE 13 LEU cc_start: 0.8826 (mt) cc_final: 0.7407 (mt) REVERT: JE 50 THR cc_start: 0.8488 (m) cc_final: 0.8186 (p) REVERT: JE 54 LYS cc_start: 0.8717 (tttt) cc_final: 0.8466 (ttmm) REVERT: JF 8 VAL cc_start: 0.9220 (m) cc_final: 0.8938 (p) REVERT: JF 50 THR cc_start: 0.9092 (m) cc_final: 0.8670 (p) REVERT: JG 60 TYR cc_start: 0.8678 (t80) cc_final: 0.8460 (t80) REVERT: JI 40 GLU cc_start: 0.7452 (mt-10) cc_final: 0.6799 (mt-10) REVERT: JI 50 THR cc_start: 0.8613 (m) cc_final: 0.7781 (t) REVERT: JI 54 LYS cc_start: 0.8576 (tttt) cc_final: 0.8039 (ttmt) REVERT: JI 62 GLN cc_start: 0.8255 (mt0) cc_final: 0.8014 (mt0) REVERT: JI 69 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6932 (mm-30) REVERT: JJ 38 LYS cc_start: 0.8512 (tttt) cc_final: 0.8120 (tptt) REVERT: JJ 50 THR cc_start: 0.8560 (m) cc_final: 0.8044 (p) REVERT: JJ 61 ILE cc_start: 0.9463 (mt) cc_final: 0.9258 (mt) REVERT: JJ 71 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6820 (tm-30) REVERT: JK 19 VAL cc_start: 0.8422 (t) cc_final: 0.7753 (m) REVERT: JK 50 THR cc_start: 0.8387 (m) cc_final: 0.7423 (p) REVERT: JK 54 LYS cc_start: 0.8564 (tttt) cc_final: 0.8036 (ttmt) REVERT: JK 69 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8291 (mt-10) REVERT: KA 43 ILE cc_start: 0.8928 (mp) cc_final: 0.8510 (mt) REVERT: KA 45 GLN cc_start: 0.8795 (tt0) cc_final: 0.8340 (tt0) REVERT: KA 50 THR cc_start: 0.8283 (m) cc_final: 0.7957 (t) REVERT: KA 54 LYS cc_start: 0.8927 (tttt) cc_final: 0.8660 (tttp) REVERT: KB 50 THR cc_start: 0.9289 (m) cc_final: 0.8888 (p) REVERT: KB 60 TYR cc_start: 0.8380 (t80) cc_final: 0.8084 (t80) REVERT: KB 68 ILE cc_start: 0.8477 (tt) cc_final: 0.8104 (tp) REVERT: KC 56 ARG cc_start: 0.8217 (mtt90) cc_final: 0.7795 (ttm110) REVERT: KD 37 ASP cc_start: 0.6661 (m-30) cc_final: 0.6325 (m-30) REVERT: KD 38 LYS cc_start: 0.8904 (tttt) cc_final: 0.8399 (tptt) REVERT: KD 47 THR cc_start: 0.8463 (p) cc_final: 0.7857 (p) REVERT: KE 13 LEU cc_start: 0.8881 (mt) cc_final: 0.8644 (mt) REVERT: KE 50 THR cc_start: 0.8691 (m) cc_final: 0.8281 (p) REVERT: KE 54 LYS cc_start: 0.8624 (tttt) cc_final: 0.8285 (ttmm) REVERT: KF 8 VAL cc_start: 0.9296 (m) cc_final: 0.9062 (p) REVERT: KF 13 LEU cc_start: 0.9222 (mt) cc_final: 0.8998 (mt) REVERT: KF 50 THR cc_start: 0.8994 (m) cc_final: 0.8635 (p) REVERT: KG 38 LYS cc_start: 0.8640 (tttt) cc_final: 0.8255 (tttp) REVERT: KG 50 THR cc_start: 0.7780 (m) cc_final: 0.7183 (p) REVERT: KH 69 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7134 (tt0) REVERT: KI 40 GLU cc_start: 0.7285 (mt-10) cc_final: 0.6498 (mt-10) REVERT: KI 50 THR cc_start: 0.8483 (m) cc_final: 0.7838 (t) REVERT: KI 54 LYS cc_start: 0.8573 (tttt) cc_final: 0.7994 (ttmt) REVERT: KI 69 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6781 (mm-30) REVERT: KJ 50 THR cc_start: 0.8509 (m) cc_final: 0.7993 (p) REVERT: KJ 68 ILE cc_start: 0.9207 (tt) cc_final: 0.8969 (mt) REVERT: KK 19 VAL cc_start: 0.8528 (t) cc_final: 0.8147 (p) REVERT: KK 50 THR cc_start: 0.7910 (m) cc_final: 0.7386 (p) REVERT: KK 54 LYS cc_start: 0.8757 (tttt) cc_final: 0.8078 (ttmt) REVERT: KK 60 TYR cc_start: 0.8560 (t80) cc_final: 0.8090 (t80) REVERT: KK 69 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8045 (mt-10) REVERT: LA 43 ILE cc_start: 0.8954 (mp) cc_final: 0.8525 (mt) REVERT: LA 45 GLN cc_start: 0.8831 (tt0) cc_final: 0.8547 (tt0) REVERT: LA 50 THR cc_start: 0.7994 (m) cc_final: 0.7680 (t) REVERT: LA 54 LYS cc_start: 0.8972 (tttt) cc_final: 0.8416 (tttp) REVERT: LB 50 THR cc_start: 0.9173 (m) cc_final: 0.8754 (p) REVERT: LB 60 TYR cc_start: 0.8620 (t80) cc_final: 0.8353 (t80) REVERT: LC 56 ARG cc_start: 0.8229 (mtt90) cc_final: 0.7755 (ttm110) REVERT: LD 7 PHE cc_start: 0.8780 (p90) cc_final: 0.8524 (p90) REVERT: LD 47 THR cc_start: 0.8449 (p) cc_final: 0.7864 (p) REVERT: LD 56 ARG cc_start: 0.8310 (mtt90) cc_final: 0.8008 (ttm-80) REVERT: LE 7 PHE cc_start: 0.8621 (p90) cc_final: 0.8376 (p90) REVERT: LE 50 THR cc_start: 0.8157 (m) cc_final: 0.7756 (p) REVERT: LE 54 LYS cc_start: 0.8644 (tttt) cc_final: 0.8241 (ttmm) REVERT: LF 8 VAL cc_start: 0.9135 (m) cc_final: 0.8808 (p) REVERT: LF 13 LEU cc_start: 0.9232 (mt) cc_final: 0.9011 (mt) REVERT: LF 50 THR cc_start: 0.8876 (m) cc_final: 0.8242 (t) REVERT: LF 61 ILE cc_start: 0.9096 (mt) cc_final: 0.8846 (mt) REVERT: LG 38 LYS cc_start: 0.8801 (tttt) cc_final: 0.8424 (tttp) REVERT: LG 60 TYR cc_start: 0.8449 (t80) cc_final: 0.8163 (t80) REVERT: LI 38 LYS cc_start: 0.8734 (tttt) cc_final: 0.8485 (tptt) REVERT: LI 40 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6459 (mt-10) REVERT: LI 50 THR cc_start: 0.8592 (m) cc_final: 0.7831 (t) REVERT: LI 54 LYS cc_start: 0.8860 (tttt) cc_final: 0.8050 (ttmt) REVERT: LI 56 ARG cc_start: 0.8127 (mtt90) cc_final: 0.7921 (ttm110) REVERT: LI 69 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6827 (mm-30) REVERT: LJ 10 ILE cc_start: 0.9144 (mt) cc_final: 0.8712 (mt) REVERT: LJ 50 THR cc_start: 0.8868 (m) cc_final: 0.8512 (p) REVERT: LJ 71 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7125 (tm-30) REVERT: LK 19 VAL cc_start: 0.8221 (t) cc_final: 0.7552 (m) REVERT: LK 50 THR cc_start: 0.8380 (m) cc_final: 0.7495 (p) REVERT: LK 54 LYS cc_start: 0.8811 (tttt) cc_final: 0.8341 (tttm) REVERT: LK 69 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8073 (mt-10) REVERT: MA 43 ILE cc_start: 0.9005 (mp) cc_final: 0.8606 (mt) REVERT: MA 45 GLN cc_start: 0.8913 (tt0) cc_final: 0.8619 (tt0) REVERT: MA 50 THR cc_start: 0.8180 (m) cc_final: 0.7861 (t) REVERT: MA 54 LYS cc_start: 0.8920 (tttt) cc_final: 0.8472 (tttp) REVERT: MB 38 LYS cc_start: 0.9129 (tttt) cc_final: 0.8911 (tttt) REVERT: MB 50 THR cc_start: 0.9141 (m) cc_final: 0.8780 (p) REVERT: MB 60 TYR cc_start: 0.8511 (t80) cc_final: 0.8272 (t80) REVERT: MC 56 ARG cc_start: 0.8280 (mtt90) cc_final: 0.7905 (ttm110) REVERT: MD 42 LEU cc_start: 0.9075 (tp) cc_final: 0.8651 (tt) REVERT: MD 56 ARG cc_start: 0.8233 (mtt90) cc_final: 0.7919 (ttm-80) REVERT: ME 7 PHE cc_start: 0.8637 (p90) cc_final: 0.8335 (p90) REVERT: ME 47 THR cc_start: 0.8612 (p) cc_final: 0.8374 (p) REVERT: ME 50 THR cc_start: 0.8075 (m) cc_final: 0.7644 (p) REVERT: ME 54 LYS cc_start: 0.8675 (tttt) cc_final: 0.8275 (ttmm) REVERT: MF 8 VAL cc_start: 0.9225 (m) cc_final: 0.8951 (p) REVERT: MF 50 THR cc_start: 0.8903 (m) cc_final: 0.8514 (p) REVERT: MF 61 ILE cc_start: 0.9141 (mt) cc_final: 0.8937 (mt) REVERT: MF 69 GLU cc_start: 0.7891 (mt-10) cc_final: 0.7680 (mt-10) REVERT: MG 13 LEU cc_start: 0.9212 (mt) cc_final: 0.8981 (mp) REVERT: MG 38 LYS cc_start: 0.8771 (tttt) cc_final: 0.8390 (tttp) REVERT: MG 50 THR cc_start: 0.7801 (m) cc_final: 0.7152 (p) REVERT: MG 60 TYR cc_start: 0.8709 (t80) cc_final: 0.8475 (t80) REVERT: MG 61 ILE cc_start: 0.9003 (mt) cc_final: 0.8776 (mt) REVERT: MH 69 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7329 (tt0) REVERT: MI 38 LYS cc_start: 0.8682 (tttt) cc_final: 0.8480 (tptt) REVERT: MI 40 GLU cc_start: 0.7308 (mt-10) cc_final: 0.6562 (mt-10) REVERT: MI 50 THR cc_start: 0.8258 (m) cc_final: 0.7645 (t) REVERT: MI 54 LYS cc_start: 0.8592 (tttt) cc_final: 0.7913 (ttmm) REVERT: MI 56 ARG cc_start: 0.8195 (mtt90) cc_final: 0.7904 (ttm110) REVERT: MI 69 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6613 (mm-30) REVERT: MJ 50 THR cc_start: 0.8675 (m) cc_final: 0.8242 (p) REVERT: MK 19 VAL cc_start: 0.8363 (t) cc_final: 0.7769 (m) REVERT: MK 50 THR cc_start: 0.7973 (m) cc_final: 0.7493 (p) REVERT: MK 54 LYS cc_start: 0.8731 (tttt) cc_final: 0.8078 (ttmt) REVERT: MK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.7830 (t80) REVERT: NA 45 GLN cc_start: 0.8722 (tt0) cc_final: 0.8323 (tt0) REVERT: NA 50 THR cc_start: 0.8405 (m) cc_final: 0.7978 (t) REVERT: NA 54 LYS cc_start: 0.8851 (tttt) cc_final: 0.8482 (tttp) REVERT: NA 56 ARG cc_start: 0.8589 (mtt90) cc_final: 0.8329 (ttm-80) REVERT: NA 69 GLU cc_start: 0.7693 (mt-10) cc_final: 0.7458 (tm-30) REVERT: NB 47 THR cc_start: 0.7766 (p) cc_final: 0.7244 (p) REVERT: NB 50 THR cc_start: 0.8702 (m) cc_final: 0.8416 (p) REVERT: NC 56 ARG cc_start: 0.8256 (mtt90) cc_final: 0.7919 (ttm110) REVERT: ND 42 LEU cc_start: 0.9082 (tp) cc_final: 0.8646 (tt) REVERT: ND 56 ARG cc_start: 0.8256 (mtt90) cc_final: 0.8034 (mtp-110) REVERT: NE 50 THR cc_start: 0.8610 (m) cc_final: 0.8294 (p) REVERT: NE 54 LYS cc_start: 0.8543 (tttt) cc_final: 0.8083 (ttmm) REVERT: NF 8 VAL cc_start: 0.9340 (m) cc_final: 0.9125 (p) REVERT: NF 50 THR cc_start: 0.9050 (m) cc_final: 0.8638 (p) REVERT: NG 38 LYS cc_start: 0.8538 (tttt) cc_final: 0.8271 (tttp) REVERT: NG 60 TYR cc_start: 0.8586 (t80) cc_final: 0.8374 (t80) REVERT: NI 38 LYS cc_start: 0.8544 (tttt) cc_final: 0.8163 (tptt) REVERT: NI 40 GLU cc_start: 0.6892 (mt-10) cc_final: 0.6216 (mt-10) REVERT: NI 50 THR cc_start: 0.8229 (m) cc_final: 0.7758 (t) REVERT: NI 54 LYS cc_start: 0.8750 (tttt) cc_final: 0.8367 (tttm) REVERT: NI 69 GLU cc_start: 0.7201 (mt-10) cc_final: 0.6922 (mm-30) REVERT: NJ 50 THR cc_start: 0.8651 (m) cc_final: 0.8322 (p) REVERT: NK 19 VAL cc_start: 0.8163 (t) cc_final: 0.7468 (p) REVERT: NK 50 THR cc_start: 0.7864 (m) cc_final: 0.7309 (p) REVERT: NK 54 LYS cc_start: 0.8365 (tttt) cc_final: 0.8016 (tttm) REVERT: NK 69 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8184 (tm-30) REVERT: OA 45 GLN cc_start: 0.9037 (tt0) cc_final: 0.8592 (tt0) REVERT: OA 50 THR cc_start: 0.8623 (m) cc_final: 0.8358 (p) REVERT: OA 54 LYS cc_start: 0.9060 (tttt) cc_final: 0.8416 (tttp) REVERT: OA 60 TYR cc_start: 0.8064 (t80) cc_final: 0.7847 (t80) REVERT: OB 50 THR cc_start: 0.9235 (m) cc_final: 0.8979 (p) REVERT: OB 60 TYR cc_start: 0.8428 (t80) cc_final: 0.8200 (t80) REVERT: OB 68 ILE cc_start: 0.8439 (tt) cc_final: 0.8128 (tp) REVERT: OC 54 LYS cc_start: 0.8577 (tttt) cc_final: 0.8099 (mtpp) REVERT: OC 56 ARG cc_start: 0.8228 (mtt90) cc_final: 0.7833 (ttm110) REVERT: OD 7 PHE cc_start: 0.8753 (p90) cc_final: 0.8487 (p90) REVERT: OD 38 LYS cc_start: 0.8906 (tttt) cc_final: 0.8397 (tptt) REVERT: OD 42 LEU cc_start: 0.9166 (tp) cc_final: 0.8797 (tt) REVERT: OD 54 LYS cc_start: 0.8788 (tttt) cc_final: 0.8579 (ttmt) REVERT: OD 56 ARG cc_start: 0.8223 (mtt90) cc_final: 0.7978 (mtp-110) REVERT: OE 7 PHE cc_start: 0.8654 (p90) cc_final: 0.8346 (p90) REVERT: OE 13 LEU cc_start: 0.8821 (mt) cc_final: 0.8573 (mt) REVERT: OE 50 THR cc_start: 0.8935 (m) cc_final: 0.8281 (p) REVERT: OE 54 LYS cc_start: 0.8788 (tttt) cc_final: 0.8494 (ttmm) REVERT: OF 15 ASP cc_start: 0.7426 (m-30) cc_final: 0.6910 (m-30) REVERT: OF 50 THR cc_start: 0.8943 (m) cc_final: 0.8632 (p) REVERT: OG 38 LYS cc_start: 0.8627 (tttt) cc_final: 0.8336 (tttp) REVERT: OH 50 THR cc_start: 0.9249 (m) cc_final: 0.8832 (t) REVERT: OI 40 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6522 (mt-10) REVERT: OI 50 THR cc_start: 0.8533 (m) cc_final: 0.7652 (t) REVERT: OI 69 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6816 (mm-30) REVERT: OJ 50 THR cc_start: 0.8671 (m) cc_final: 0.8187 (p) REVERT: OK 19 VAL cc_start: 0.8462 (t) cc_final: 0.7913 (m) REVERT: OK 50 THR cc_start: 0.8426 (m) cc_final: 0.7497 (p) REVERT: OK 54 LYS cc_start: 0.8557 (tttt) cc_final: 0.8024 (ttmt) REVERT: OK 69 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8061 (mt-10) REVERT: PA 45 GLN cc_start: 0.8880 (tt0) cc_final: 0.8424 (tt0) REVERT: PA 50 THR cc_start: 0.8679 (m) cc_final: 0.8052 (t) REVERT: PA 54 LYS cc_start: 0.8847 (tttt) cc_final: 0.8403 (tttp) REVERT: PB 50 THR cc_start: 0.9320 (m) cc_final: 0.8955 (p) REVERT: PB 60 TYR cc_start: 0.8605 (t80) cc_final: 0.8372 (t80) REVERT: PC 10 ILE cc_start: 0.9204 (mt) cc_final: 0.8930 (mp) REVERT: PC 50 THR cc_start: 0.8531 (m) cc_final: 0.8165 (p) REVERT: PC 54 LYS cc_start: 0.8517 (tttt) cc_final: 0.8161 (mtpp) REVERT: PC 56 ARG cc_start: 0.8232 (mtt90) cc_final: 0.7936 (ttm110) REVERT: PD 42 LEU cc_start: 0.8986 (tp) cc_final: 0.8507 (tt) REVERT: PE 50 THR cc_start: 0.8422 (m) cc_final: 0.8104 (p) REVERT: PE 54 LYS cc_start: 0.8699 (tttt) cc_final: 0.8458 (ttmm) REVERT: PF 8 VAL cc_start: 0.9240 (m) cc_final: 0.8973 (p) REVERT: PF 15 ASP cc_start: 0.7444 (m-30) cc_final: 0.7020 (m-30) REVERT: PF 38 LYS cc_start: 0.9013 (tttt) cc_final: 0.8754 (tttm) REVERT: PF 50 THR cc_start: 0.8973 (m) cc_final: 0.8626 (p) REVERT: PG 38 LYS cc_start: 0.8727 (tttt) cc_final: 0.8406 (tttp) REVERT: PG 50 THR cc_start: 0.7827 (m) cc_final: 0.7173 (p) REVERT: PG 60 TYR cc_start: 0.8652 (t80) cc_final: 0.8416 (t80) REVERT: PH 14 GLU cc_start: 0.7909 (pt0) cc_final: 0.7577 (tt0) REVERT: PH 50 THR cc_start: 0.9140 (m) cc_final: 0.8621 (t) REVERT: PI 38 LYS cc_start: 0.8516 (tttt) cc_final: 0.8079 (tptt) REVERT: PI 40 GLU cc_start: 0.6842 (mt-10) cc_final: 0.6147 (mt-10) REVERT: PI 50 THR cc_start: 0.8097 (m) cc_final: 0.7699 (t) REVERT: PI 54 LYS cc_start: 0.8794 (tttt) cc_final: 0.8411 (tttt) REVERT: PI 62 GLN cc_start: 0.7861 (mt0) cc_final: 0.7633 (mt0) REVERT: PI 69 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6706 (mm-30) REVERT: PJ 10 ILE cc_start: 0.9059 (mt) cc_final: 0.8770 (mt) REVERT: PJ 38 LYS cc_start: 0.8503 (tttt) cc_final: 0.8271 (tptt) REVERT: PJ 50 THR cc_start: 0.8674 (m) cc_final: 0.8176 (p) REVERT: PJ 71 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6900 (tm-30) REVERT: PK 19 VAL cc_start: 0.8216 (t) cc_final: 0.7572 (m) REVERT: PK 50 THR cc_start: 0.8441 (m) cc_final: 0.7540 (p) REVERT: PK 54 LYS cc_start: 0.8736 (tttt) cc_final: 0.8231 (tttm) REVERT: PK 69 GLU cc_start: 0.8438 (mt-10) cc_final: 0.8047 (mt-10) REVERT: QA 54 LYS cc_start: 0.9073 (tttt) cc_final: 0.8636 (tttp) REVERT: QB 50 THR cc_start: 0.9259 (m) cc_final: 0.8956 (p) REVERT: QB 60 TYR cc_start: 0.8363 (t80) cc_final: 0.8050 (t80) REVERT: QB 68 ILE cc_start: 0.8442 (tt) cc_final: 0.8098 (tp) REVERT: QC 50 THR cc_start: 0.8405 (m) cc_final: 0.8182 (t) REVERT: QC 56 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7785 (ttm110) REVERT: QD 7 PHE cc_start: 0.8720 (p90) cc_final: 0.8476 (p90) REVERT: QD 38 LYS cc_start: 0.8904 (tttt) cc_final: 0.8365 (tptt) REVERT: QD 54 LYS cc_start: 0.8902 (tttt) cc_final: 0.8595 (ttmt) REVERT: QD 56 ARG cc_start: 0.8271 (mtt90) cc_final: 0.7862 (mtp-110) REVERT: QE 13 LEU cc_start: 0.8882 (mt) cc_final: 0.8677 (mt) REVERT: QE 42 LEU cc_start: 0.8869 (tp) cc_final: 0.8651 (tt) REVERT: QE 47 THR cc_start: 0.8197 (p) cc_final: 0.7818 (p) REVERT: QE 50 THR cc_start: 0.8689 (m) cc_final: 0.8134 (p) REVERT: QE 54 LYS cc_start: 0.8656 (tttt) cc_final: 0.8179 (ttmt) REVERT: QF 50 THR cc_start: 0.8868 (m) cc_final: 0.8300 (t) REVERT: QF 61 ILE cc_start: 0.9079 (mt) cc_final: 0.8818 (mt) REVERT: QG 38 LYS cc_start: 0.8858 (tttt) cc_final: 0.8352 (tttp) REVERT: QG 50 THR cc_start: 0.7883 (m) cc_final: 0.7245 (p) REVERT: QH 7 PHE cc_start: 0.9015 (p90) cc_final: 0.8701 (p90) REVERT: QH 37 ASP cc_start: 0.7514 (m-30) cc_final: 0.7313 (m-30) REVERT: QH 69 GLU cc_start: 0.7432 (mt-10) cc_final: 0.7194 (tt0) REVERT: QI 40 GLU cc_start: 0.7368 (mt-10) cc_final: 0.6695 (mt-10) REVERT: QI 50 THR cc_start: 0.8544 (m) cc_final: 0.7917 (t) REVERT: QI 54 LYS cc_start: 0.8600 (tttt) cc_final: 0.8088 (ttmt) REVERT: QI 69 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6647 (mm-30) REVERT: QJ 10 ILE cc_start: 0.9305 (mt) cc_final: 0.9048 (mt) REVERT: QJ 50 THR cc_start: 0.8734 (m) cc_final: 0.8524 (p) REVERT: QJ 54 LYS cc_start: 0.8471 (tttt) cc_final: 0.8219 (tttp) REVERT: QK 19 VAL cc_start: 0.8337 (t) cc_final: 0.7861 (m) REVERT: QK 50 THR cc_start: 0.8450 (m) cc_final: 0.7555 (p) REVERT: QK 54 LYS cc_start: 0.8664 (tttt) cc_final: 0.7944 (ttmt) REVERT: QK 69 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8170 (mt-10) REVERT: RA 45 GLN cc_start: 0.8966 (tt0) cc_final: 0.8494 (tt0) REVERT: RA 50 THR cc_start: 0.8429 (m) cc_final: 0.8055 (t) REVERT: RA 54 LYS cc_start: 0.8914 (tttt) cc_final: 0.8343 (tttp) REVERT: RB 50 THR cc_start: 0.9340 (m) cc_final: 0.9110 (p) REVERT: RB 60 TYR cc_start: 0.8520 (t80) cc_final: 0.8229 (t80) REVERT: RB 68 ILE cc_start: 0.8547 (tt) cc_final: 0.8274 (tp) REVERT: RC 54 LYS cc_start: 0.8485 (tttt) cc_final: 0.7955 (ttpt) REVERT: RC 56 ARG cc_start: 0.8280 (mtt90) cc_final: 0.8017 (ttm110) REVERT: RD 38 LYS cc_start: 0.8389 (tttt) cc_final: 0.8133 (tptt) REVERT: RD 42 LEU cc_start: 0.9142 (tp) cc_final: 0.8780 (tt) REVERT: RD 50 THR cc_start: 0.8483 (m) cc_final: 0.8099 (p) REVERT: RD 54 LYS cc_start: 0.8851 (tttt) cc_final: 0.8566 (ttmt) REVERT: RD 60 TYR cc_start: 0.7825 (t80) cc_final: 0.7585 (t80) REVERT: RE 7 PHE cc_start: 0.8660 (p90) cc_final: 0.8454 (p90) REVERT: RE 13 LEU cc_start: 0.8819 (mt) cc_final: 0.7367 (mt) REVERT: RE 50 THR cc_start: 0.8596 (m) cc_final: 0.8299 (p) REVERT: RF 15 ASP cc_start: 0.7313 (m-30) cc_final: 0.7058 (m-30) REVERT: RF 50 THR cc_start: 0.8943 (m) cc_final: 0.8663 (p) REVERT: RG 38 LYS cc_start: 0.8498 (tttt) cc_final: 0.8210 (tttp) REVERT: RH 7 PHE cc_start: 0.9000 (p90) cc_final: 0.8761 (p90) REVERT: RH 50 THR cc_start: 0.9396 (m) cc_final: 0.8971 (t) REVERT: RI 18 ASN cc_start: 0.8340 (m-40) cc_final: 0.8104 (t0) REVERT: RI 38 LYS cc_start: 0.8599 (tttt) cc_final: 0.8148 (tptt) REVERT: RI 40 GLU cc_start: 0.6880 (mt-10) cc_final: 0.6334 (mt-10) REVERT: RI 50 THR cc_start: 0.8472 (m) cc_final: 0.7748 (t) REVERT: RI 69 GLU cc_start: 0.7065 (mt-10) cc_final: 0.6550 (mm-30) REVERT: RJ 10 ILE cc_start: 0.9289 (mt) cc_final: 0.9084 (mp) REVERT: RJ 13 LEU cc_start: 0.8903 (mt) cc_final: 0.8696 (mp) REVERT: RJ 50 THR cc_start: 0.8650 (m) cc_final: 0.7901 (p) REVERT: RJ 58 LYS cc_start: 0.7982 (tttp) cc_final: 0.7772 (tttm) REVERT: RK 19 VAL cc_start: 0.8167 (t) cc_final: 0.7539 (m) REVERT: RK 50 THR cc_start: 0.7976 (m) cc_final: 0.7205 (p) REVERT: RK 54 LYS cc_start: 0.8815 (tttt) cc_final: 0.8395 (tttm) REVERT: RK 69 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8355 (mt-10) REVERT: SA 45 GLN cc_start: 0.8960 (tt0) cc_final: 0.8613 (tt0) REVERT: SA 50 THR cc_start: 0.8395 (m) cc_final: 0.7894 (t) REVERT: SA 54 LYS cc_start: 0.9111 (tttt) cc_final: 0.8666 (tttp) REVERT: SA 56 ARG cc_start: 0.8500 (mtt90) cc_final: 0.8200 (ttm110) REVERT: SB 50 THR cc_start: 0.9161 (m) cc_final: 0.8762 (p) REVERT: SC 56 ARG cc_start: 0.8238 (mtt90) cc_final: 0.7898 (ttm110) REVERT: SD 7 PHE cc_start: 0.8802 (p90) cc_final: 0.8524 (p90) REVERT: SD 38 LYS cc_start: 0.8922 (tttt) cc_final: 0.8354 (tptt) REVERT: SD 42 LEU cc_start: 0.9085 (tp) cc_final: 0.8658 (tt) REVERT: SD 54 LYS cc_start: 0.8830 (tttt) cc_final: 0.8368 (ttmt) REVERT: SE 7 PHE cc_start: 0.8606 (p90) cc_final: 0.8175 (p90) REVERT: SE 47 THR cc_start: 0.8677 (p) cc_final: 0.8470 (p) REVERT: SE 50 THR cc_start: 0.8158 (m) cc_final: 0.7723 (p) REVERT: SE 54 LYS cc_start: 0.8694 (tttt) cc_final: 0.8265 (ttmt) REVERT: SF 8 VAL cc_start: 0.9281 (m) cc_final: 0.9008 (p) REVERT: SF 15 ASP cc_start: 0.7415 (m-30) cc_final: 0.6998 (m-30) REVERT: SF 50 THR cc_start: 0.8937 (m) cc_final: 0.8554 (p) REVERT: SG 38 LYS cc_start: 0.8749 (tttt) cc_final: 0.8383 (tttp) REVERT: SG 50 THR cc_start: 0.7987 (m) cc_final: 0.7368 (p) REVERT: SG 60 TYR cc_start: 0.8552 (t80) cc_final: 0.8321 (t80) REVERT: SH 7 PHE cc_start: 0.9077 (p90) cc_final: 0.8847 (p90) REVERT: SH 69 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6138 (tt0) REVERT: SI 50 THR cc_start: 0.8625 (m) cc_final: 0.8034 (t) REVERT: SI 54 LYS cc_start: 0.8569 (tttt) cc_final: 0.8051 (ttmt) REVERT: SI 69 GLU cc_start: 0.7223 (mt-10) cc_final: 0.6821 (mm-30) REVERT: SJ 50 THR cc_start: 0.8502 (m) cc_final: 0.7923 (p) REVERT: SK 13 LEU cc_start: 0.8663 (mt) cc_final: 0.8323 (mp) REVERT: SK 19 VAL cc_start: 0.8351 (t) cc_final: 0.7834 (p) REVERT: SK 50 THR cc_start: 0.7991 (m) cc_final: 0.7431 (p) REVERT: SK 54 LYS cc_start: 0.8791 (tttt) cc_final: 0.8402 (tttp) REVERT: SK 69 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8138 (tm-30) REVERT: TA 45 GLN cc_start: 0.8870 (tt0) cc_final: 0.8423 (tt0) REVERT: TA 50 THR cc_start: 0.8708 (m) cc_final: 0.8112 (t) REVERT: TA 54 LYS cc_start: 0.8772 (tttt) cc_final: 0.8252 (tttp) REVERT: TB 50 THR cc_start: 0.9363 (m) cc_final: 0.9091 (p) REVERT: TB 60 TYR cc_start: 0.8576 (t80) cc_final: 0.8293 (t80) REVERT: TC 54 LYS cc_start: 0.8576 (tttt) cc_final: 0.8136 (ttpt) REVERT: TC 56 ARG cc_start: 0.8279 (mtt90) cc_final: 0.7940 (ttm110) REVERT: TD 50 THR cc_start: 0.8551 (m) cc_final: 0.8117 (p) REVERT: TE 7 PHE cc_start: 0.8679 (p90) cc_final: 0.8419 (p90) REVERT: TE 13 LEU cc_start: 0.8897 (mt) cc_final: 0.8638 (mt) REVERT: TE 50 THR cc_start: 0.9076 (m) cc_final: 0.8416 (p) REVERT: TE 54 LYS cc_start: 0.8982 (tttt) cc_final: 0.8617 (ttmm) REVERT: TF 15 ASP cc_start: 0.7410 (m-30) cc_final: 0.7011 (m-30) REVERT: TF 50 THR cc_start: 0.8971 (m) cc_final: 0.8653 (p) REVERT: TG 38 LYS cc_start: 0.8642 (tttt) cc_final: 0.8361 (tttp) REVERT: TG 50 THR cc_start: 0.8094 (m) cc_final: 0.7420 (p) REVERT: TH 7 PHE cc_start: 0.9007 (p90) cc_final: 0.8724 (p90) REVERT: TH 14 GLU cc_start: 0.7860 (pt0) cc_final: 0.7610 (tt0) REVERT: TH 50 THR cc_start: 0.9239 (m) cc_final: 0.8721 (t) REVERT: TI 40 GLU cc_start: 0.7212 (mt-10) cc_final: 0.5900 (mt-10) REVERT: TI 50 THR cc_start: 0.8215 (m) cc_final: 0.7555 (t) REVERT: TI 69 GLU cc_start: 0.7388 (mt-10) cc_final: 0.6642 (mm-30) REVERT: TJ 10 ILE cc_start: 0.9037 (mt) cc_final: 0.8654 (mt) REVERT: TJ 50 THR cc_start: 0.8663 (m) cc_final: 0.8257 (p) REVERT: TJ 68 ILE cc_start: 0.9113 (tt) cc_final: 0.8906 (mt) REVERT: TK 19 VAL cc_start: 0.8116 (t) cc_final: 0.7416 (m) REVERT: TK 54 LYS cc_start: 0.8695 (tttt) cc_final: 0.8259 (tttm) REVERT: TK 69 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8264 (mt-10) REVERT: UA 45 GLN cc_start: 0.8785 (tt0) cc_final: 0.8491 (tt0) REVERT: UA 50 THR cc_start: 0.8211 (m) cc_final: 0.7823 (t) REVERT: UA 54 LYS cc_start: 0.8900 (tttt) cc_final: 0.8582 (tttp) REVERT: UA 69 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7486 (tm-30) REVERT: UB 47 THR cc_start: 0.7709 (p) cc_final: 0.7370 (t) REVERT: UB 50 THR cc_start: 0.9167 (m) cc_final: 0.8864 (p) REVERT: UC 56 ARG cc_start: 0.8248 (mtt90) cc_final: 0.7894 (ttm110) REVERT: UD 37 ASP cc_start: 0.6741 (m-30) cc_final: 0.6448 (m-30) REVERT: UD 42 LEU cc_start: 0.9087 (tp) cc_final: 0.8701 (tt) REVERT: UD 54 LYS cc_start: 0.8844 (tttt) cc_final: 0.8470 (ttmt) REVERT: UD 60 TYR cc_start: 0.8240 (t80) cc_final: 0.7848 (t80) REVERT: UD 62 GLN cc_start: 0.8766 (mt0) cc_final: 0.8561 (mm-40) REVERT: UE 50 THR cc_start: 0.8445 (m) cc_final: 0.8137 (p) REVERT: UE 54 LYS cc_start: 0.8538 (tttt) cc_final: 0.8208 (ttmm) REVERT: UF 8 VAL cc_start: 0.9362 (m) cc_final: 0.9151 (p) REVERT: UF 38 LYS cc_start: 0.8769 (tttt) cc_final: 0.8505 (tttm) REVERT: UF 50 THR cc_start: 0.8958 (m) cc_final: 0.8642 (p) REVERT: UG 38 LYS cc_start: 0.8757 (tttt) cc_final: 0.8407 (tttp) REVERT: UG 60 TYR cc_start: 0.8502 (t80) cc_final: 0.8290 (t80) REVERT: UH 13 LEU cc_start: 0.8693 (mt) cc_final: 0.8448 (mm) REVERT: UH 40 GLU cc_start: 0.7823 (mt-10) cc_final: 0.6927 (mt-10) REVERT: UI 38 LYS cc_start: 0.8550 (tttt) cc_final: 0.8235 (tptt) REVERT: UI 40 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6563 (mt-10) REVERT: UI 50 THR cc_start: 0.8539 (m) cc_final: 0.7918 (t) REVERT: UI 54 LYS cc_start: 0.8942 (tttt) cc_final: 0.8390 (tttm) REVERT: UI 69 GLU cc_start: 0.7225 (mt-10) cc_final: 0.6806 (mm-30) REVERT: UJ 50 THR cc_start: 0.8549 (m) cc_final: 0.7962 (p) REVERT: UK 19 VAL cc_start: 0.8507 (t) cc_final: 0.8156 (p) REVERT: UK 50 THR cc_start: 0.7913 (m) cc_final: 0.7238 (p) REVERT: UK 54 LYS cc_start: 0.8606 (tttt) cc_final: 0.7936 (ttmt) REVERT: VA 45 GLN cc_start: 0.9059 (tt0) cc_final: 0.8589 (tt0) REVERT: VA 50 THR cc_start: 0.8591 (m) cc_final: 0.8324 (p) REVERT: VA 54 LYS cc_start: 0.9030 (tttt) cc_final: 0.8372 (tttp) REVERT: VB 50 THR cc_start: 0.9274 (m) cc_final: 0.8907 (p) REVERT: VB 60 TYR cc_start: 0.8595 (t80) cc_final: 0.8328 (t80) REVERT: VC 56 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7881 (ttm110) REVERT: VD 42 LEU cc_start: 0.9195 (tp) cc_final: 0.8824 (tt) REVERT: VD 56 ARG cc_start: 0.8472 (mtt90) cc_final: 0.8219 (mtp-110) REVERT: VE 7 PHE cc_start: 0.8638 (p90) cc_final: 0.8379 (p90) REVERT: VE 13 LEU cc_start: 0.8829 (mt) cc_final: 0.8598 (mt) REVERT: VE 50 THR cc_start: 0.8541 (m) cc_final: 0.7903 (p) REVERT: VE 54 LYS cc_start: 0.8816 (tttt) cc_final: 0.8557 (ttmm) REVERT: VF 50 THR cc_start: 0.8925 (m) cc_final: 0.8581 (p) REVERT: VG 38 LYS cc_start: 0.8712 (tttt) cc_final: 0.8356 (tttp) REVERT: VH 7 PHE cc_start: 0.9032 (p90) cc_final: 0.8734 (p90) REVERT: VI 40 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6516 (mt-10) REVERT: VI 50 THR cc_start: 0.8295 (m) cc_final: 0.7579 (t) REVERT: VI 54 LYS cc_start: 0.8644 (tttt) cc_final: 0.8080 (ttmt) REVERT: VJ 10 ILE cc_start: 0.9138 (mt) cc_final: 0.8733 (mt) REVERT: VJ 50 THR cc_start: 0.8536 (m) cc_final: 0.8016 (p) REVERT: VJ 68 ILE cc_start: 0.9151 (tt) cc_final: 0.8836 (mt) REVERT: VJ 71 GLU cc_start: 0.7385 (mt-10) cc_final: 0.7035 (tm-30) REVERT: VK 19 VAL cc_start: 0.8192 (t) cc_final: 0.7476 (m) REVERT: VK 50 THR cc_start: 0.8454 (m) cc_final: 0.7562 (p) REVERT: VK 54 LYS cc_start: 0.8636 (tttt) cc_final: 0.8062 (ttmt) REVERT: VK 69 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8234 (mt-10) REVERT: WA 19 VAL cc_start: 0.9356 (t) cc_final: 0.8843 (p) REVERT: WA 45 GLN cc_start: 0.8868 (tt0) cc_final: 0.8568 (tt0) REVERT: WA 50 THR cc_start: 0.8391 (m) cc_final: 0.8095 (p) REVERT: WA 54 LYS cc_start: 0.9068 (tttt) cc_final: 0.8541 (tttp) REVERT: WB 50 THR cc_start: 0.9311 (m) cc_final: 0.8778 (p) REVERT: WB 69 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7712 (mp0) REVERT: WC 10 ILE cc_start: 0.9209 (mt) cc_final: 0.8899 (mp) REVERT: WC 18 ASN cc_start: 0.8260 (m-40) cc_final: 0.8033 (m-40) REVERT: WC 50 THR cc_start: 0.8977 (m) cc_final: 0.8517 (p) REVERT: WC 54 LYS cc_start: 0.8582 (tttt) cc_final: 0.8275 (mtpp) REVERT: WD 7 PHE cc_start: 0.8767 (p90) cc_final: 0.8497 (p90) REVERT: WD 42 LEU cc_start: 0.9169 (tp) cc_final: 0.8782 (tt) REVERT: WD 56 ARG cc_start: 0.8556 (mtt90) cc_final: 0.8009 (mtp-110) REVERT: WE 13 LEU cc_start: 0.8863 (mt) cc_final: 0.8496 (mp) REVERT: WE 50 THR cc_start: 0.9171 (m) cc_final: 0.8615 (p) REVERT: WE 54 LYS cc_start: 0.8962 (tttt) cc_final: 0.8658 (ttmm) REVERT: WF 8 VAL cc_start: 0.9287 (m) cc_final: 0.9086 (p) REVERT: WF 38 LYS cc_start: 0.9014 (tttt) cc_final: 0.8686 (tttm) REVERT: WF 50 THR cc_start: 0.9145 (m) cc_final: 0.8770 (p) REVERT: WG 38 LYS cc_start: 0.8761 (tttt) cc_final: 0.8428 (tttp) REVERT: WG 50 THR cc_start: 0.7906 (m) cc_final: 0.7291 (p) REVERT: WG 60 TYR cc_start: 0.8562 (t80) cc_final: 0.8322 (t80) REVERT: WH 13 LEU cc_start: 0.8727 (mt) cc_final: 0.8432 (tp) REVERT: WI 38 LYS cc_start: 0.8672 (tttt) cc_final: 0.8461 (tptt) REVERT: WI 40 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6394 (mt-10) REVERT: WI 62 GLN cc_start: 0.7881 (mt0) cc_final: 0.7519 (mt0) REVERT: WI 69 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6724 (mm-30) REVERT: WJ 50 THR cc_start: 0.8508 (m) cc_final: 0.7963 (p) REVERT: WJ 54 LYS cc_start: 0.8773 (tttt) cc_final: 0.8486 (tttp) REVERT: WK 19 VAL cc_start: 0.8219 (t) cc_final: 0.7564 (m) REVERT: WK 50 THR cc_start: 0.8425 (m) cc_final: 0.7493 (p) REVERT: WK 54 LYS cc_start: 0.8751 (tttt) cc_final: 0.8290 (tttp) REVERT: WK 69 GLU cc_start: 0.8434 (mt-10) cc_final: 0.7961 (mt-10) REVERT: XA 45 GLN cc_start: 0.8874 (tt0) cc_final: 0.8586 (tt0) REVERT: XA 50 THR cc_start: 0.8470 (m) cc_final: 0.7946 (t) REVERT: XA 54 LYS cc_start: 0.8851 (tttt) cc_final: 0.8369 (tttp) REVERT: XA 56 ARG cc_start: 0.8442 (mtt90) cc_final: 0.8156 (ttm110) REVERT: XA 69 GLU cc_start: 0.8141 (mt-10) cc_final: 0.7711 (tm-30) REVERT: XB 50 THR cc_start: 0.9170 (m) cc_final: 0.8785 (p) REVERT: XB 60 TYR cc_start: 0.8479 (t80) cc_final: 0.8235 (t80) REVERT: XC 56 ARG cc_start: 0.8203 (mtt90) cc_final: 0.7892 (ttm110) REVERT: XD 7 PHE cc_start: 0.8812 (p90) cc_final: 0.8450 (p90) REVERT: XD 38 LYS cc_start: 0.8400 (tttt) cc_final: 0.8183 (tptt) REVERT: XD 42 LEU cc_start: 0.9135 (tp) cc_final: 0.8834 (tt) REVERT: XE 13 LEU cc_start: 0.8733 (mt) cc_final: 0.7144 (mp) REVERT: XE 50 THR cc_start: 0.9205 (m) cc_final: 0.8644 (p) REVERT: XE 54 LYS cc_start: 0.8853 (tttt) cc_final: 0.8531 (ttmm) REVERT: XF 50 THR cc_start: 0.9012 (m) cc_final: 0.8653 (p) REVERT: XG 60 TYR cc_start: 0.8545 (t80) cc_final: 0.8311 (t80) REVERT: XI 18 ASN cc_start: 0.8229 (m-40) cc_final: 0.7983 (m-40) REVERT: XI 50 THR cc_start: 0.8647 (m) cc_final: 0.7829 (t) REVERT: XI 54 LYS cc_start: 0.8532 (tttt) cc_final: 0.8012 (ttmt) REVERT: XI 69 GLU cc_start: 0.7126 (mt-10) cc_final: 0.6743 (mm-30) REVERT: XJ 10 ILE cc_start: 0.9294 (mt) cc_final: 0.8952 (mt) REVERT: XJ 13 LEU cc_start: 0.8707 (mt) cc_final: 0.8488 (mp) REVERT: XJ 50 THR cc_start: 0.8537 (m) cc_final: 0.7883 (p) REVERT: XJ 54 LYS cc_start: 0.8446 (tttt) cc_final: 0.8054 (tttp) REVERT: XJ 71 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6661 (tm-30) REVERT: XK 19 VAL cc_start: 0.8210 (t) cc_final: 0.7595 (m) REVERT: XK 50 THR cc_start: 0.8498 (m) cc_final: 0.7566 (p) REVERT: XK 54 LYS cc_start: 0.8705 (tttt) cc_final: 0.7968 (ttmt) REVERT: XK 69 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8369 (mt-10) outliers start: 0 outliers final: 0 residues processed: 5407 average time/residue: 0.9421 time to fit residues: 8903.5761 Evaluate side-chains 3636 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3636 time to evaluate : 9.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 1.9990 chunk 1000 optimal weight: 3.9990 chunk 555 optimal weight: 9.9990 chunk 341 optimal weight: 9.9990 chunk 674 optimal weight: 2.9990 chunk 534 optimal weight: 6.9990 chunk 1034 optimal weight: 4.9990 chunk 400 optimal weight: 10.0000 chunk 629 optimal weight: 2.9990 chunk 770 optimal weight: 10.0000 chunk 1198 optimal weight: 8.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 62 GLN AB 62 GLN AE 62 GLN AH 62 GLN AI 49 HIS AI 62 GLN AK 62 GLN BB 62 GLN BC 62 GLN BD 62 GLN BI 62 GLN CB 62 GLN CD 62 GLN CE 62 GLN CI 62 GLN CK 45 GLN CK 62 GLN DB 62 GLN DC 49 HIS DG 49 HIS DI 62 GLN DK 62 GLN EB 62 GLN EE 62 GLN EG 49 HIS EI 62 GLN EK 62 GLN FB 62 GLN FC 49 HIS FC 62 GLN FI 62 GLN FK 49 HIS FK 62 GLN GD 45 GLN GG 49 HIS GI 62 GLN HB 62 GLN HG 49 HIS HI 62 GLN HK 49 HIS HK 62 GLN ID 62 GLN IE 62 GLN IF 49 HIS IH 62 GLN II 62 GLN JA 62 GLN JB 62 GLN JI 49 HIS JI 62 GLN JK 62 GLN KB 62 GLN KE 62 GLN KF 62 GLN KI 62 GLN KK 62 GLN LB 62 GLN LC 49 HIS LC 62 GLN LD 45 GLN LI 49 HIS LI 62 GLN LK 62 GLN MB 62 GLN MD 45 GLN MI 62 GLN MK 62 GLN NI 62 GLN NK 49 HIS NK 62 GLN OB 62 GLN OD 45 GLN OE 62 GLN OG 49 HIS OI 49 HIS OI 62 GLN PA 62 GLN PB 62 GLN PE 62 GLN PI 49 HIS PI 62 GLN PK 62 GLN QB 62 GLN QI 62 GLN QK 62 GLN RB 62 GLN RC 62 GLN RD 62 GLN RE 62 GLN RI 62 GLN RK 45 GLN RK 49 HIS RK 62 GLN SI 62 GLN SK 49 HIS TA 62 GLN TB 62 GLN TG 49 HIS TI 49 HIS TI 62 GLN UD 45 GLN UD 62 GLN UI 62 GLN VA 62 GLN VB 62 GLN VI 49 HIS VI 62 GLN VK 62 GLN WI 62 GLN WK 45 GLN WK 62 GLN XB 62 GLN XE 62 GLN XI 49 HIS XI 62 GLN XK 62 GLN Total number of N/Q/H flips: 116 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7982 moved from start: 0.3765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 110880 Z= 0.274 Angle : 0.507 6.368 148896 Z= 0.283 Chirality : 0.052 0.157 18216 Planarity : 0.002 0.045 18744 Dihedral : 4.120 16.255 14520 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 3.54 % Allowed : 18.98 % Favored : 77.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.87 (0.05), residues: 8712 loop : -0.90 (0.08), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISNF 49 PHE 0.027 0.002 PHESK 7 TYR 0.023 0.003 TYRTH 60 ARG 0.009 0.001 ARGIE 56 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4480 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 4050 time to evaluate : 9.332 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 45 GLN cc_start: 0.8878 (tt0) cc_final: 0.8493 (tt0) REVERT: AA 50 THR cc_start: 0.8706 (m) cc_final: 0.8338 (p) REVERT: AA 54 LYS cc_start: 0.8806 (tttt) cc_final: 0.8225 (tttp) REVERT: AB 50 THR cc_start: 0.9278 (m) cc_final: 0.8902 (p) REVERT: AC 56 ARG cc_start: 0.8141 (mtt90) cc_final: 0.7825 (ttm110) REVERT: AE 50 THR cc_start: 0.8729 (m) cc_final: 0.8188 (p) REVERT: AF 38 LYS cc_start: 0.8746 (tttt) cc_final: 0.8420 (tptt) REVERT: AF 50 THR cc_start: 0.9071 (m) cc_final: 0.8672 (p) REVERT: AF 56 ARG cc_start: 0.8514 (ttm110) cc_final: 0.8219 (ttm110) REVERT: AG 38 LYS cc_start: 0.8259 (tttt) cc_final: 0.7626 (tttp) REVERT: AI 50 THR cc_start: 0.7904 (m) cc_final: 0.7593 (t) REVERT: AJ 50 THR cc_start: 0.8259 (m) cc_final: 0.7897 (p) REVERT: AJ 60 TYR cc_start: 0.8161 (t80) cc_final: 0.7880 (t80) REVERT: AK 19 VAL cc_start: 0.8072 (t) cc_final: 0.7756 (m) REVERT: AK 49 HIS cc_start: 0.7384 (m-70) cc_final: 0.7030 (m170) REVERT: AK 50 THR cc_start: 0.8567 (m) cc_final: 0.7553 (p) REVERT: AK 54 LYS cc_start: 0.8454 (tttt) cc_final: 0.7956 (ttmt) REVERT: AK 60 TYR cc_start: 0.8466 (t80) cc_final: 0.7913 (t80) REVERT: AK 69 GLU cc_start: 0.8455 (mt-10) cc_final: 0.8194 (mt-10) REVERT: BA 45 GLN cc_start: 0.9009 (tt0) cc_final: 0.8628 (tt0) REVERT: BA 50 THR cc_start: 0.8549 (m) cc_final: 0.8190 (p) REVERT: BA 54 LYS cc_start: 0.8794 (tttt) cc_final: 0.8332 (tttp) REVERT: BB 50 THR cc_start: 0.9366 (m) cc_final: 0.9059 (p) REVERT: BC 56 ARG cc_start: 0.8166 (mtt90) cc_final: 0.7856 (ttm110) REVERT: BD 38 LYS cc_start: 0.8527 (tttt) cc_final: 0.8290 (tptt) REVERT: BD 40 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7856 (mt-10) REVERT: BD 42 LEU cc_start: 0.9106 (tp) cc_final: 0.8769 (tt) REVERT: BD 56 ARG cc_start: 0.8461 (mtt90) cc_final: 0.8202 (mtp-110) REVERT: BE 38 LYS cc_start: 0.8527 (tptp) cc_final: 0.8270 (tptp) REVERT: BE 40 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7916 (mt-10) REVERT: BE 50 THR cc_start: 0.8311 (m) cc_final: 0.7846 (p) REVERT: BF 50 THR cc_start: 0.8974 (m) cc_final: 0.8634 (p) REVERT: BG 38 LYS cc_start: 0.8558 (tttt) cc_final: 0.7793 (tttp) REVERT: BH 7 PHE cc_start: 0.9203 (p90) cc_final: 0.8922 (p90) REVERT: BH 40 GLU cc_start: 0.8238 (mt-10) cc_final: 0.8006 (mt-10) REVERT: BI 38 LYS cc_start: 0.8706 (tttt) cc_final: 0.8434 (tptt) REVERT: BI 50 THR cc_start: 0.8067 (m) cc_final: 0.7686 (p) REVERT: BK 18 ASN cc_start: 0.7965 (t0) cc_final: 0.7747 (t0) REVERT: BK 50 THR cc_start: 0.8044 (m) cc_final: 0.7504 (p) REVERT: BK 54 LYS cc_start: 0.8374 (tttt) cc_final: 0.7803 (ttmt) REVERT: BK 60 TYR cc_start: 0.8582 (t80) cc_final: 0.8269 (t80) REVERT: BK 69 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8168 (mt-10) REVERT: CA 45 GLN cc_start: 0.9063 (tt0) cc_final: 0.8463 (tt0) REVERT: CA 50 THR cc_start: 0.8571 (m) cc_final: 0.8209 (p) REVERT: CA 54 LYS cc_start: 0.8815 (tttt) cc_final: 0.8355 (tttp) REVERT: CB 50 THR cc_start: 0.9189 (m) cc_final: 0.8816 (p) REVERT: CC 56 ARG cc_start: 0.8107 (mtt90) cc_final: 0.7853 (ttm110) REVERT: CD 42 LEU cc_start: 0.9029 (tp) cc_final: 0.8771 (tt) REVERT: CE 40 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7967 (mt-10) REVERT: CE 50 THR cc_start: 0.8610 (m) cc_final: 0.8118 (p) REVERT: CF 50 THR cc_start: 0.9018 (m) cc_final: 0.8683 (p) REVERT: CF 69 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6803 (mt-10) REVERT: CH 40 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7820 (mt-10) REVERT: CI 50 THR cc_start: 0.8183 (m) cc_final: 0.7881 (t) REVERT: CJ 14 GLU cc_start: 0.8335 (mm-30) cc_final: 0.8107 (mp0) REVERT: CJ 58 LYS cc_start: 0.7904 (tttm) cc_final: 0.7315 (tttm) REVERT: CJ 60 TYR cc_start: 0.8362 (t80) cc_final: 0.8060 (t80) REVERT: CJ 67 VAL cc_start: 0.9470 (OUTLIER) cc_final: 0.9250 (t) REVERT: CK 19 VAL cc_start: 0.8170 (t) cc_final: 0.7798 (m) REVERT: CK 49 HIS cc_start: 0.7727 (m-70) cc_final: 0.6837 (m170) REVERT: CK 50 THR cc_start: 0.8027 (m) cc_final: 0.7287 (p) REVERT: CK 54 LYS cc_start: 0.8448 (tttt) cc_final: 0.7863 (ttmt) REVERT: CK 60 TYR cc_start: 0.8504 (t80) cc_final: 0.8145 (t80) REVERT: CK 69 GLU cc_start: 0.8682 (mt-10) cc_final: 0.8476 (mt-10) REVERT: DA 45 GLN cc_start: 0.8839 (tt0) cc_final: 0.8333 (tt0) REVERT: DA 50 THR cc_start: 0.8466 (m) cc_final: 0.8150 (p) REVERT: DA 54 LYS cc_start: 0.8904 (tttt) cc_final: 0.8492 (tttm) REVERT: DB 50 THR cc_start: 0.9178 (m) cc_final: 0.8752 (p) REVERT: DC 56 ARG cc_start: 0.8165 (mtt90) cc_final: 0.7791 (ttm110) REVERT: DD 40 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7924 (mt-10) REVERT: DE 13 LEU cc_start: 0.8834 (mt) cc_final: 0.8544 (mt) REVERT: DE 50 THR cc_start: 0.8373 (m) cc_final: 0.7866 (p) REVERT: DE 54 LYS cc_start: 0.8571 (tttt) cc_final: 0.8141 (ttmt) REVERT: DF 50 THR cc_start: 0.8941 (m) cc_final: 0.8531 (p) REVERT: DG 38 LYS cc_start: 0.8527 (tttt) cc_final: 0.7657 (tttp) REVERT: DG 50 THR cc_start: 0.7917 (m) cc_final: 0.7442 (p) REVERT: DI 38 LYS cc_start: 0.8729 (tttt) cc_final: 0.8405 (tptt) REVERT: DI 50 THR cc_start: 0.8305 (m) cc_final: 0.7968 (t) REVERT: DJ 37 ASP cc_start: 0.8361 (p0) cc_final: 0.8127 (p0) REVERT: DJ 47 THR cc_start: 0.8147 (t) cc_final: 0.7352 (t) REVERT: DJ 50 THR cc_start: 0.8322 (m) cc_final: 0.7833 (p) REVERT: DK 19 VAL cc_start: 0.8201 (t) cc_final: 0.7666 (m) REVERT: DK 49 HIS cc_start: 0.7521 (m-70) cc_final: 0.7123 (m170) REVERT: DK 50 THR cc_start: 0.8569 (m) cc_final: 0.7586 (p) REVERT: DK 54 LYS cc_start: 0.8531 (tttt) cc_final: 0.7981 (ttmt) REVERT: DK 60 TYR cc_start: 0.8549 (t80) cc_final: 0.8208 (t80) REVERT: DK 69 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8082 (mt-10) REVERT: EA 45 GLN cc_start: 0.8957 (tt0) cc_final: 0.8607 (tt0) REVERT: EA 50 THR cc_start: 0.8614 (m) cc_final: 0.8278 (p) REVERT: EA 54 LYS cc_start: 0.8752 (tttt) cc_final: 0.8441 (tttm) REVERT: EB 50 THR cc_start: 0.9398 (m) cc_final: 0.9073 (p) REVERT: EC 56 ARG cc_start: 0.8206 (mtt90) cc_final: 0.7925 (ttm110) REVERT: ED 54 LYS cc_start: 0.8883 (tttt) cc_final: 0.8578 (mtpp) REVERT: ED 60 TYR cc_start: 0.7797 (t80) cc_final: 0.7545 (t80) REVERT: EE 13 LEU cc_start: 0.8760 (mt) cc_final: 0.8515 (mt) REVERT: EE 40 GLU cc_start: 0.8317 (mt-10) cc_final: 0.7922 (mt-10) REVERT: EE 50 THR cc_start: 0.8452 (m) cc_final: 0.7755 (p) REVERT: EE 54 LYS cc_start: 0.8685 (tttt) cc_final: 0.8476 (ttmt) REVERT: EF 50 THR cc_start: 0.8932 (m) cc_final: 0.8582 (p) REVERT: EG 38 LYS cc_start: 0.8563 (tttt) cc_final: 0.7781 (tttp) REVERT: EG 50 THR cc_start: 0.7882 (m) cc_final: 0.7419 (p) REVERT: EG 71 GLU cc_start: 0.7233 (mp0) cc_final: 0.6719 (mm-30) REVERT: EH 7 PHE cc_start: 0.9221 (p90) cc_final: 0.8895 (p90) REVERT: EH 40 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8010 (mt-10) REVERT: EI 38 LYS cc_start: 0.8661 (tttt) cc_final: 0.8323 (tptt) REVERT: EI 40 GLU cc_start: 0.6909 (mt-10) cc_final: 0.6318 (mt-10) REVERT: EI 50 THR cc_start: 0.8212 (m) cc_final: 0.7861 (t) REVERT: EJ 47 THR cc_start: 0.8181 (t) cc_final: 0.7438 (t) REVERT: EJ 50 THR cc_start: 0.8362 (m) cc_final: 0.7882 (p) REVERT: EK 49 HIS cc_start: 0.7468 (m-70) cc_final: 0.6877 (m170) REVERT: EK 50 THR cc_start: 0.8479 (m) cc_final: 0.7585 (p) REVERT: EK 54 LYS cc_start: 0.8613 (tttt) cc_final: 0.8066 (ttmt) REVERT: EK 60 TYR cc_start: 0.8458 (t80) cc_final: 0.8071 (t80) REVERT: EK 69 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7827 (mt-10) REVERT: FA 45 GLN cc_start: 0.8864 (tt0) cc_final: 0.8356 (tt0) REVERT: FA 50 THR cc_start: 0.8508 (m) cc_final: 0.7952 (t) REVERT: FA 54 LYS cc_start: 0.8826 (tttt) cc_final: 0.8371 (tttp) REVERT: FB 50 THR cc_start: 0.9148 (m) cc_final: 0.8703 (p) REVERT: FC 40 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7426 (mt-10) REVERT: FC 56 ARG cc_start: 0.8194 (mtt90) cc_final: 0.7896 (ttm110) REVERT: FD 71 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6735 (mm-30) REVERT: FE 40 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7940 (mt-10) REVERT: FE 50 THR cc_start: 0.8663 (m) cc_final: 0.8061 (p) REVERT: FE 54 LYS cc_start: 0.8630 (tttt) cc_final: 0.8225 (ttmt) REVERT: FF 38 LYS cc_start: 0.8747 (tttt) cc_final: 0.8297 (tptt) REVERT: FF 50 THR cc_start: 0.8945 (m) cc_final: 0.8562 (p) REVERT: FG 38 LYS cc_start: 0.8573 (tttt) cc_final: 0.8354 (tttp) REVERT: FG 50 THR cc_start: 0.8088 (m) cc_final: 0.7518 (p) REVERT: FH 7 PHE cc_start: 0.9244 (p90) cc_final: 0.8867 (p90) REVERT: FI 50 THR cc_start: 0.8290 (m) cc_final: 0.7980 (t) REVERT: FJ 47 THR cc_start: 0.8021 (t) cc_final: 0.7145 (t) REVERT: FK 19 VAL cc_start: 0.8305 (t) cc_final: 0.7748 (m) REVERT: FK 49 HIS cc_start: 0.7722 (m-70) cc_final: 0.6802 (m170) REVERT: FK 50 THR cc_start: 0.7956 (m) cc_final: 0.7258 (p) REVERT: FK 54 LYS cc_start: 0.8589 (tttt) cc_final: 0.7965 (ttmt) REVERT: FK 69 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7821 (mt-10) REVERT: GA 45 GLN cc_start: 0.8971 (tt0) cc_final: 0.8563 (tt0) REVERT: GA 50 THR cc_start: 0.8709 (m) cc_final: 0.8351 (p) REVERT: GA 54 LYS cc_start: 0.8768 (tttt) cc_final: 0.8341 (tttp) REVERT: GB 50 THR cc_start: 0.9387 (m) cc_final: 0.9116 (p) REVERT: GC 56 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7865 (ttm110) REVERT: GD 38 LYS cc_start: 0.8796 (tptt) cc_final: 0.8169 (tttp) REVERT: GD 48 GLU cc_start: 0.7827 (pm20) cc_final: 0.7579 (pm20) REVERT: GE 38 LYS cc_start: 0.8499 (tptp) cc_final: 0.8261 (tptp) REVERT: GE 40 GLU cc_start: 0.8398 (mt-10) cc_final: 0.8126 (mt-10) REVERT: GE 50 THR cc_start: 0.8780 (m) cc_final: 0.8427 (p) REVERT: GE 54 LYS cc_start: 0.8621 (tttt) cc_final: 0.8380 (ttmt) REVERT: GF 50 THR cc_start: 0.9088 (m) cc_final: 0.8682 (p) REVERT: GF 56 ARG cc_start: 0.8821 (ttm110) cc_final: 0.8452 (ttm110) REVERT: GG 71 GLU cc_start: 0.7422 (mp0) cc_final: 0.7218 (mp0) REVERT: GH 40 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7839 (mt-10) REVERT: GI 38 LYS cc_start: 0.8389 (tttt) cc_final: 0.8149 (tptt) REVERT: GI 40 GLU cc_start: 0.7162 (mt-10) cc_final: 0.6841 (mt-10) REVERT: GI 50 THR cc_start: 0.7919 (m) cc_final: 0.7649 (t) REVERT: GJ 60 TYR cc_start: 0.8183 (t80) cc_final: 0.7964 (t80) REVERT: GK 18 ASN cc_start: 0.7964 (t0) cc_final: 0.7754 (t0) REVERT: GK 19 VAL cc_start: 0.8238 (t) cc_final: 0.7899 (m) REVERT: GK 50 THR cc_start: 0.8121 (m) cc_final: 0.7509 (p) REVERT: GK 54 LYS cc_start: 0.8376 (tttt) cc_final: 0.7786 (ttmt) REVERT: GK 60 TYR cc_start: 0.8534 (t80) cc_final: 0.8098 (t80) REVERT: GK 69 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8065 (mt-10) REVERT: GK 71 GLU cc_start: 0.7100 (mm-30) cc_final: 0.6708 (mm-30) REVERT: HA 45 GLN cc_start: 0.8837 (tt0) cc_final: 0.8367 (tt0) REVERT: HA 50 THR cc_start: 0.8521 (m) cc_final: 0.8205 (p) REVERT: HA 54 LYS cc_start: 0.8792 (tttt) cc_final: 0.8310 (tttp) REVERT: HB 47 THR cc_start: 0.7968 (p) cc_final: 0.7609 (p) REVERT: HB 50 THR cc_start: 0.9236 (m) cc_final: 0.8938 (p) REVERT: HC 56 ARG cc_start: 0.8204 (mtt90) cc_final: 0.7867 (ttm110) REVERT: HD 38 LYS cc_start: 0.8499 (tttt) cc_final: 0.8255 (tptt) REVERT: HD 42 LEU cc_start: 0.9097 (tp) cc_final: 0.8733 (tt) REVERT: HE 38 LYS cc_start: 0.8654 (tptp) cc_final: 0.8369 (tptp) REVERT: HE 40 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8010 (mt-10) REVERT: HE 50 THR cc_start: 0.8703 (m) cc_final: 0.8266 (p) REVERT: HF 7 PHE cc_start: 0.8849 (p90) cc_final: 0.8637 (p90) REVERT: HF 38 LYS cc_start: 0.8820 (tttt) cc_final: 0.8523 (tptm) REVERT: HF 50 THR cc_start: 0.9044 (m) cc_final: 0.8648 (p) REVERT: HG 38 LYS cc_start: 0.8576 (tttt) cc_final: 0.7888 (tttp) REVERT: HG 54 LYS cc_start: 0.8357 (tttt) cc_final: 0.8083 (ttmm) REVERT: HH 40 GLU cc_start: 0.8301 (mt-10) cc_final: 0.8099 (mt-10) REVERT: HI 38 LYS cc_start: 0.8467 (tttt) cc_final: 0.8095 (tptt) REVERT: HI 40 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6749 (mt-10) REVERT: HI 50 THR cc_start: 0.8137 (m) cc_final: 0.7829 (t) REVERT: HJ 60 TYR cc_start: 0.8501 (t80) cc_final: 0.8286 (t80) REVERT: HK 19 VAL cc_start: 0.8180 (t) cc_final: 0.7862 (m) REVERT: HK 49 HIS cc_start: 0.7468 (m-70) cc_final: 0.6740 (m170) REVERT: HK 50 THR cc_start: 0.8179 (m) cc_final: 0.7491 (p) REVERT: HK 54 LYS cc_start: 0.8507 (tttt) cc_final: 0.8014 (ttmt) REVERT: HK 69 GLU cc_start: 0.8365 (mt-10) cc_final: 0.8115 (mt-10) REVERT: IA 45 GLN cc_start: 0.8846 (tt0) cc_final: 0.8469 (tt0) REVERT: IA 50 THR cc_start: 0.8495 (m) cc_final: 0.8158 (p) REVERT: IA 54 LYS cc_start: 0.8885 (tttt) cc_final: 0.8430 (tttp) REVERT: IB 50 THR cc_start: 0.9302 (m) cc_final: 0.8944 (p) REVERT: ID 38 LYS cc_start: 0.8443 (tttt) cc_final: 0.8129 (tptt) REVERT: ID 42 LEU cc_start: 0.9103 (tp) cc_final: 0.8812 (tt) REVERT: ID 48 GLU cc_start: 0.7980 (pm20) cc_final: 0.7682 (pm20) REVERT: ID 56 ARG cc_start: 0.8438 (mtt90) cc_final: 0.8051 (mtp-110) REVERT: IE 40 GLU cc_start: 0.8361 (mt-10) cc_final: 0.7998 (mt-10) REVERT: IE 50 THR cc_start: 0.8474 (m) cc_final: 0.7927 (p) REVERT: IE 54 LYS cc_start: 0.8520 (tttt) cc_final: 0.8015 (ttmm) REVERT: IE 60 TYR cc_start: 0.7956 (t80) cc_final: 0.7727 (t80) REVERT: IF 50 THR cc_start: 0.9011 (m) cc_final: 0.8684 (p) REVERT: IH 40 GLU cc_start: 0.8063 (mt-10) cc_final: 0.7816 (mt-10) REVERT: II 38 LYS cc_start: 0.8689 (tttt) cc_final: 0.8332 (tptt) REVERT: II 50 THR cc_start: 0.8058 (m) cc_final: 0.7690 (p) REVERT: IJ 69 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7729 (mm-30) REVERT: IK 18 ASN cc_start: 0.8232 (t0) cc_final: 0.8010 (t0) REVERT: IK 50 THR cc_start: 0.8065 (m) cc_final: 0.7526 (p) REVERT: IK 54 LYS cc_start: 0.8409 (tttt) cc_final: 0.7811 (ttmt) REVERT: IK 60 TYR cc_start: 0.8568 (t80) cc_final: 0.8156 (t80) REVERT: IK 69 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8158 (mt-10) REVERT: JA 19 VAL cc_start: 0.9360 (t) cc_final: 0.8957 (p) REVERT: JA 45 GLN cc_start: 0.9083 (tt0) cc_final: 0.8529 (tt0) REVERT: JA 50 THR cc_start: 0.8620 (m) cc_final: 0.8246 (p) REVERT: JA 54 LYS cc_start: 0.8832 (tttt) cc_final: 0.8366 (tttm) REVERT: JB 50 THR cc_start: 0.9148 (m) cc_final: 0.8720 (p) REVERT: JC 48 GLU cc_start: 0.7405 (tm-30) cc_final: 0.7199 (tm-30) REVERT: JC 56 ARG cc_start: 0.8125 (mtt90) cc_final: 0.7826 (ttm110) REVERT: JD 42 LEU cc_start: 0.9079 (tp) cc_final: 0.8759 (tt) REVERT: JD 56 ARG cc_start: 0.8518 (mtt90) cc_final: 0.8237 (mtp-110) REVERT: JE 38 LYS cc_start: 0.8587 (tptp) cc_final: 0.8321 (tptp) REVERT: JE 40 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7958 (mt-10) REVERT: JE 50 THR cc_start: 0.8482 (m) cc_final: 0.7959 (p) REVERT: JE 54 LYS cc_start: 0.8697 (tttt) cc_final: 0.8368 (ttmt) REVERT: JF 50 THR cc_start: 0.8980 (m) cc_final: 0.8602 (p) REVERT: JG 54 LYS cc_start: 0.8329 (tttt) cc_final: 0.8106 (ttmm) REVERT: JG 56 ARG cc_start: 0.8330 (mtt90) cc_final: 0.7945 (ttm170) REVERT: JI 40 GLU cc_start: 0.6946 (mt-10) cc_final: 0.6730 (mt-10) REVERT: JI 50 THR cc_start: 0.8211 (m) cc_final: 0.7889 (t) REVERT: JJ 47 THR cc_start: 0.8090 (t) cc_final: 0.7873 (t) REVERT: JJ 60 TYR cc_start: 0.8326 (t80) cc_final: 0.7987 (t80) REVERT: JJ 69 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7728 (mm-30) REVERT: JJ 71 GLU cc_start: 0.7284 (mt-10) cc_final: 0.7007 (tm-30) REVERT: JK 19 VAL cc_start: 0.8139 (t) cc_final: 0.7794 (m) REVERT: JK 49 HIS cc_start: 0.7435 (m-70) cc_final: 0.6913 (m170) REVERT: JK 50 THR cc_start: 0.8572 (m) cc_final: 0.7550 (p) REVERT: JK 54 LYS cc_start: 0.8368 (tttt) cc_final: 0.7864 (ttmt) REVERT: JK 60 TYR cc_start: 0.8514 (t80) cc_final: 0.8131 (t80) REVERT: JK 69 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8209 (mt-10) REVERT: KA 45 GLN cc_start: 0.8830 (tt0) cc_final: 0.8351 (tt0) REVERT: KA 50 THR cc_start: 0.8522 (m) cc_final: 0.8195 (p) REVERT: KA 54 LYS cc_start: 0.8822 (tttt) cc_final: 0.8292 (tttp) REVERT: KB 50 THR cc_start: 0.9307 (m) cc_final: 0.8916 (p) REVERT: KC 56 ARG cc_start: 0.8217 (mtt90) cc_final: 0.7825 (ttm110) REVERT: KE 13 LEU cc_start: 0.8825 (mt) cc_final: 0.8446 (mt) REVERT: KE 40 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8017 (mt-10) REVERT: KE 50 THR cc_start: 0.8384 (m) cc_final: 0.7879 (p) REVERT: KE 60 TYR cc_start: 0.7786 (t80) cc_final: 0.7425 (t80) REVERT: KF 50 THR cc_start: 0.9119 (m) cc_final: 0.8717 (p) REVERT: KF 56 ARG cc_start: 0.8477 (ttm110) cc_final: 0.8200 (ttm110) REVERT: KG 38 LYS cc_start: 0.8497 (tttt) cc_final: 0.7688 (tttp) REVERT: KG 50 THR cc_start: 0.7925 (m) cc_final: 0.7325 (p) REVERT: KI 50 THR cc_start: 0.8082 (m) cc_final: 0.7773 (t) REVERT: KI 54 LYS cc_start: 0.8164 (tttt) cc_final: 0.7960 (mtpp) REVERT: KJ 10 ILE cc_start: 0.9262 (mt) cc_final: 0.9001 (mt) REVERT: KJ 38 LYS cc_start: 0.8653 (tptt) cc_final: 0.8445 (tptp) REVERT: KK 49 HIS cc_start: 0.7406 (m-70) cc_final: 0.6725 (m170) REVERT: KK 50 THR cc_start: 0.8500 (m) cc_final: 0.7569 (p) REVERT: KK 54 LYS cc_start: 0.8495 (tttt) cc_final: 0.7916 (ttmt) REVERT: KK 69 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8170 (mt-10) REVERT: KK 71 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6636 (mm-30) REVERT: LA 45 GLN cc_start: 0.8847 (tt0) cc_final: 0.8350 (tt0) REVERT: LA 50 THR cc_start: 0.8468 (m) cc_final: 0.7901 (t) REVERT: LA 54 LYS cc_start: 0.8914 (tttt) cc_final: 0.8384 (tttp) REVERT: LB 50 THR cc_start: 0.9211 (m) cc_final: 0.8801 (p) REVERT: LC 56 ARG cc_start: 0.8163 (mtt90) cc_final: 0.7853 (ttm110) REVERT: LD 42 LEU cc_start: 0.9021 (tp) cc_final: 0.8782 (tt) REVERT: LD 56 ARG cc_start: 0.8436 (mtt90) cc_final: 0.7920 (mtp-110) REVERT: LE 13 LEU cc_start: 0.8810 (mt) cc_final: 0.8459 (mt) REVERT: LE 50 THR cc_start: 0.8428 (m) cc_final: 0.7775 (p) REVERT: LE 54 LYS cc_start: 0.8504 (tttt) cc_final: 0.8110 (ttmt) REVERT: LE 56 ARG cc_start: 0.8630 (mtt90) cc_final: 0.7941 (mtm-85) REVERT: LE 60 TYR cc_start: 0.7987 (t80) cc_final: 0.7680 (t80) REVERT: LF 50 THR cc_start: 0.8931 (m) cc_final: 0.8522 (p) REVERT: LF 69 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7023 (mt-10) REVERT: LG 38 LYS cc_start: 0.8416 (tttt) cc_final: 0.7763 (tttp) REVERT: LG 54 LYS cc_start: 0.8334 (tttt) cc_final: 0.8090 (ttmm) REVERT: LG 71 GLU cc_start: 0.7368 (mp0) cc_final: 0.7128 (mp0) REVERT: LH 34 GLU cc_start: 0.7356 (mp0) cc_final: 0.7085 (mp0) REVERT: LH 40 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7839 (mt-10) REVERT: LI 38 LYS cc_start: 0.8743 (tttt) cc_final: 0.8443 (tptt) REVERT: LI 50 THR cc_start: 0.8196 (m) cc_final: 0.7864 (t) REVERT: LJ 10 ILE cc_start: 0.9319 (mt) cc_final: 0.9092 (mt) REVERT: LJ 37 ASP cc_start: 0.8263 (p0) cc_final: 0.8001 (p0) REVERT: LJ 50 THR cc_start: 0.8522 (m) cc_final: 0.8262 (p) REVERT: LK 18 ASN cc_start: 0.8194 (t0) cc_final: 0.7992 (t0) REVERT: LK 19 VAL cc_start: 0.8125 (t) cc_final: 0.7633 (m) REVERT: LK 49 HIS cc_start: 0.7449 (m-70) cc_final: 0.7045 (m170) REVERT: LK 50 THR cc_start: 0.8583 (m) cc_final: 0.7589 (p) REVERT: LK 54 LYS cc_start: 0.8606 (tttt) cc_final: 0.8003 (ttmt) REVERT: LK 60 TYR cc_start: 0.8475 (t80) cc_final: 0.7940 (t80) REVERT: LK 69 GLU cc_start: 0.8417 (mt-10) cc_final: 0.8106 (mt-10) REVERT: LK 71 GLU cc_start: 0.6919 (mm-30) cc_final: 0.6716 (mm-30) REVERT: MA 45 GLN cc_start: 0.8892 (tt0) cc_final: 0.8356 (tt0) REVERT: MA 50 THR cc_start: 0.8515 (m) cc_final: 0.7996 (t) REVERT: MA 54 LYS cc_start: 0.8810 (tttt) cc_final: 0.8292 (tttp) REVERT: MB 50 THR cc_start: 0.9233 (m) cc_final: 0.8840 (p) REVERT: MC 56 ARG cc_start: 0.8305 (mtt90) cc_final: 0.7941 (ttm110) REVERT: MD 60 TYR cc_start: 0.7879 (t80) cc_final: 0.7667 (t80) REVERT: ME 38 LYS cc_start: 0.8325 (tptp) cc_final: 0.8035 (tptp) REVERT: ME 50 THR cc_start: 0.8377 (m) cc_final: 0.7758 (p) REVERT: ME 60 TYR cc_start: 0.8003 (t80) cc_final: 0.7635 (t80) REVERT: MF 50 THR cc_start: 0.8951 (m) cc_final: 0.8562 (p) REVERT: MG 49 HIS cc_start: 0.7006 (m-70) cc_final: 0.6511 (m170) REVERT: MG 50 THR cc_start: 0.7953 (m) cc_final: 0.7398 (p) REVERT: MH 7 PHE cc_start: 0.9181 (p90) cc_final: 0.8974 (p90) REVERT: MH 40 GLU cc_start: 0.8404 (mt-10) cc_final: 0.7997 (mt-10) REVERT: MI 38 LYS cc_start: 0.8641 (tttt) cc_final: 0.8438 (tptt) REVERT: MI 40 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7070 (mt-10) REVERT: MI 50 THR cc_start: 0.8022 (m) cc_final: 0.7759 (t) REVERT: MI 54 LYS cc_start: 0.8135 (tttt) cc_final: 0.7894 (mtpp) REVERT: MI 56 ARG cc_start: 0.8221 (mtt90) cc_final: 0.7980 (ttm110) REVERT: MJ 47 THR cc_start: 0.7999 (t) cc_final: 0.7186 (t) REVERT: MJ 56 ARG cc_start: 0.8268 (OUTLIER) cc_final: 0.7884 (ttm-80) REVERT: MK 18 ASN cc_start: 0.8366 (t0) cc_final: 0.8128 (t0) REVERT: MK 49 HIS cc_start: 0.7403 (m-70) cc_final: 0.6801 (m170) REVERT: MK 50 THR cc_start: 0.7989 (m) cc_final: 0.7328 (p) REVERT: MK 54 LYS cc_start: 0.8526 (tttt) cc_final: 0.7944 (ttmt) REVERT: MK 69 GLU cc_start: 0.7072 (tm-30) cc_final: 0.6821 (tm-30) REVERT: NA 45 GLN cc_start: 0.8831 (tt0) cc_final: 0.8385 (tt0) REVERT: NA 50 THR cc_start: 0.8348 (m) cc_final: 0.8034 (p) REVERT: NA 54 LYS cc_start: 0.8760 (tttt) cc_final: 0.8302 (tttp) REVERT: NB 47 THR cc_start: 0.7730 (p) cc_final: 0.7388 (p) REVERT: NB 50 THR cc_start: 0.9076 (m) cc_final: 0.8805 (p) REVERT: NC 56 ARG cc_start: 0.8187 (mtt90) cc_final: 0.7835 (ttm110) REVERT: ND 42 LEU cc_start: 0.8987 (tp) cc_final: 0.8782 (tt) REVERT: NE 40 GLU cc_start: 0.8420 (mt-10) cc_final: 0.7877 (mt-10) REVERT: NE 50 THR cc_start: 0.8556 (m) cc_final: 0.8060 (p) REVERT: NE 54 LYS cc_start: 0.8818 (tttt) cc_final: 0.8513 (ttmm) REVERT: NF 50 THR cc_start: 0.9024 (m) cc_final: 0.8649 (p) REVERT: NG 38 LYS cc_start: 0.8291 (tttt) cc_final: 0.7745 (tttp) REVERT: NI 38 LYS cc_start: 0.8480 (tttt) cc_final: 0.8042 (tptt) REVERT: NI 40 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6802 (mt-10) REVERT: NI 50 THR cc_start: 0.8124 (m) cc_final: 0.7863 (t) REVERT: NJ 14 GLU cc_start: 0.8264 (mm-30) cc_final: 0.8054 (mp0) REVERT: NJ 60 TYR cc_start: 0.8138 (t80) cc_final: 0.7712 (t80) REVERT: NK 18 ASN cc_start: 0.7900 (t0) cc_final: 0.7550 (t0) REVERT: NK 19 VAL cc_start: 0.8239 (t) cc_final: 0.7756 (m) REVERT: NK 49 HIS cc_start: 0.7454 (m-70) cc_final: 0.6715 (m170) REVERT: NK 50 THR cc_start: 0.8159 (m) cc_final: 0.7502 (p) REVERT: NK 54 LYS cc_start: 0.8467 (tttt) cc_final: 0.8189 (tttp) REVERT: NK 60 TYR cc_start: 0.8500 (t80) cc_final: 0.8157 (t80) REVERT: NK 69 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8399 (mt-10) REVERT: OA 45 GLN cc_start: 0.9023 (tt0) cc_final: 0.8639 (tt0) REVERT: OA 50 THR cc_start: 0.8693 (m) cc_final: 0.8350 (p) REVERT: OA 54 LYS cc_start: 0.8850 (tttt) cc_final: 0.8253 (tttp) REVERT: OB 50 THR cc_start: 0.9252 (m) cc_final: 0.8996 (p) REVERT: OC 56 ARG cc_start: 0.8178 (mtt90) cc_final: 0.7858 (ttm110) REVERT: OD 38 LYS cc_start: 0.8465 (tttt) cc_final: 0.8262 (tttp) REVERT: OD 48 GLU cc_start: 0.8058 (pm20) cc_final: 0.7783 (pm20) REVERT: OE 13 LEU cc_start: 0.8766 (mt) cc_final: 0.8340 (mp) REVERT: OE 40 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8077 (mt-10) REVERT: OE 50 THR cc_start: 0.8649 (m) cc_final: 0.8148 (p) REVERT: OE 54 LYS cc_start: 0.8603 (tttt) cc_final: 0.8383 (ttmm) REVERT: OE 68 ILE cc_start: 0.8296 (tp) cc_final: 0.8059 (pt) REVERT: OF 50 THR cc_start: 0.8995 (m) cc_final: 0.8632 (p) REVERT: OG 38 LYS cc_start: 0.8512 (tttt) cc_final: 0.7703 (tttp) REVERT: OI 50 THR cc_start: 0.8222 (m) cc_final: 0.7903 (t) REVERT: OJ 10 ILE cc_start: 0.9241 (mt) cc_final: 0.9026 (mt) REVERT: OJ 47 THR cc_start: 0.8085 (t) cc_final: 0.7207 (t) REVERT: OK 19 VAL cc_start: 0.8132 (t) cc_final: 0.7598 (m) REVERT: OK 49 HIS cc_start: 0.7531 (m-70) cc_final: 0.7135 (m170) REVERT: OK 50 THR cc_start: 0.8570 (m) cc_final: 0.7572 (p) REVERT: OK 54 LYS cc_start: 0.8371 (tttt) cc_final: 0.7868 (ttmt) REVERT: OK 56 ARG cc_start: 0.8786 (mpt-90) cc_final: 0.8507 (mtt90) REVERT: OK 60 TYR cc_start: 0.8501 (t80) cc_final: 0.8070 (t80) REVERT: OK 69 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8164 (mt-10) REVERT: PA 45 GLN cc_start: 0.8990 (tt0) cc_final: 0.8758 (tt0) REVERT: PA 50 THR cc_start: 0.8524 (m) cc_final: 0.8196 (p) REVERT: PA 54 LYS cc_start: 0.9012 (tttt) cc_final: 0.8419 (tttp) REVERT: PB 50 THR cc_start: 0.9371 (m) cc_final: 0.9047 (p) REVERT: PC 38 LYS cc_start: 0.8814 (tmtt) cc_final: 0.8557 (tttt) REVERT: PC 50 THR cc_start: 0.8810 (m) cc_final: 0.8182 (p) REVERT: PC 56 ARG cc_start: 0.8193 (mtt90) cc_final: 0.7883 (ttm110) REVERT: PD 42 LEU cc_start: 0.8947 (tp) cc_final: 0.8732 (tt) REVERT: PE 40 GLU cc_start: 0.8411 (mt-10) cc_final: 0.7807 (mt-10) REVERT: PE 50 THR cc_start: 0.8595 (m) cc_final: 0.8089 (p) REVERT: PF 38 LYS cc_start: 0.8700 (tttt) cc_final: 0.8361 (tptt) REVERT: PF 50 THR cc_start: 0.9006 (m) cc_final: 0.8641 (p) REVERT: PG 38 LYS cc_start: 0.8559 (tttt) cc_final: 0.8281 (tttp) REVERT: PG 49 HIS cc_start: 0.6878 (m-70) cc_final: 0.6487 (m170) REVERT: PG 50 THR cc_start: 0.7931 (m) cc_final: 0.7486 (p) REVERT: PG 71 GLU cc_start: 0.7441 (mp0) cc_final: 0.7200 (mp0) REVERT: PI 38 LYS cc_start: 0.8461 (tttt) cc_final: 0.8080 (tptt) REVERT: PI 40 GLU cc_start: 0.7351 (mt-10) cc_final: 0.7052 (mt-10) REVERT: PI 50 THR cc_start: 0.7877 (m) cc_final: 0.7519 (t) REVERT: PJ 50 THR cc_start: 0.8297 (m) cc_final: 0.7992 (p) REVERT: PJ 60 TYR cc_start: 0.8202 (t80) cc_final: 0.7943 (t80) REVERT: PK 19 VAL cc_start: 0.8116 (t) cc_final: 0.7636 (m) REVERT: PK 49 HIS cc_start: 0.7529 (m-70) cc_final: 0.7118 (m170) REVERT: PK 50 THR cc_start: 0.8580 (m) cc_final: 0.7604 (p) REVERT: PK 54 LYS cc_start: 0.8454 (tttt) cc_final: 0.7880 (ttmt) REVERT: PK 60 TYR cc_start: 0.8476 (t80) cc_final: 0.8137 (t80) REVERT: PK 69 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8125 (mt-10) REVERT: PK 71 GLU cc_start: 0.7121 (mm-30) cc_final: 0.6718 (mm-30) REVERT: QA 54 LYS cc_start: 0.8899 (tttt) cc_final: 0.8365 (tttp) REVERT: QB 50 THR cc_start: 0.9259 (m) cc_final: 0.8941 (p) REVERT: QC 56 ARG cc_start: 0.8159 (mtt90) cc_final: 0.7759 (ttm110) REVERT: QD 38 LYS cc_start: 0.8461 (tttt) cc_final: 0.8225 (tttp) REVERT: QE 13 LEU cc_start: 0.8847 (mt) cc_final: 0.8538 (mt) REVERT: QE 50 THR cc_start: 0.8513 (m) cc_final: 0.7994 (p) REVERT: QE 54 LYS cc_start: 0.8567 (tttt) cc_final: 0.8092 (ttmm) REVERT: QF 50 THR cc_start: 0.8953 (m) cc_final: 0.8545 (p) REVERT: QG 38 LYS cc_start: 0.8459 (tttt) cc_final: 0.7592 (tttp) REVERT: QG 49 HIS cc_start: 0.6995 (m90) cc_final: 0.6372 (t70) REVERT: QG 50 THR cc_start: 0.7891 (m) cc_final: 0.7302 (p) REVERT: QG 71 GLU cc_start: 0.7464 (mp0) cc_final: 0.7234 (mm-30) REVERT: QH 7 PHE cc_start: 0.9182 (p90) cc_final: 0.8896 (p90) REVERT: QI 50 THR cc_start: 0.8220 (m) cc_final: 0.7925 (t) REVERT: QI 54 LYS cc_start: 0.8184 (tttt) cc_final: 0.7877 (mtpp) REVERT: QJ 10 ILE cc_start: 0.9355 (mt) cc_final: 0.9067 (mt) REVERT: QK 19 VAL cc_start: 0.8212 (t) cc_final: 0.7801 (m) REVERT: QK 49 HIS cc_start: 0.7504 (m-70) cc_final: 0.7131 (m170) REVERT: QK 50 THR cc_start: 0.8591 (m) cc_final: 0.7608 (p) REVERT: QK 54 LYS cc_start: 0.8541 (tttt) cc_final: 0.7940 (ttmt) REVERT: QK 60 TYR cc_start: 0.8492 (t80) cc_final: 0.8177 (t80) REVERT: QK 69 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8203 (mt-10) REVERT: QK 71 GLU cc_start: 0.7472 (mm-30) cc_final: 0.6658 (mm-30) REVERT: RA 34 GLU cc_start: 0.7755 (mp0) cc_final: 0.7533 (mp0) REVERT: RA 45 GLN cc_start: 0.8826 (tt0) cc_final: 0.8430 (tt0) REVERT: RA 50 THR cc_start: 0.8642 (m) cc_final: 0.8272 (p) REVERT: RA 54 LYS cc_start: 0.8818 (tttt) cc_final: 0.8230 (tttp) REVERT: RB 37 ASP cc_start: 0.7913 (p0) cc_final: 0.7517 (p0) REVERT: RB 50 THR cc_start: 0.9368 (m) cc_final: 0.9153 (p) REVERT: RC 56 ARG cc_start: 0.8122 (mtt90) cc_final: 0.7909 (ttm110) REVERT: RD 38 LYS cc_start: 0.8415 (tttt) cc_final: 0.8089 (tptt) REVERT: RD 42 LEU cc_start: 0.9170 (tp) cc_final: 0.8755 (tt) REVERT: RD 60 TYR cc_start: 0.7841 (t80) cc_final: 0.7592 (t80) REVERT: RE 38 LYS cc_start: 0.8515 (tptp) cc_final: 0.8288 (tptp) REVERT: RE 40 GLU cc_start: 0.8350 (mt-10) cc_final: 0.7946 (mt-10) REVERT: RE 50 THR cc_start: 0.8498 (m) cc_final: 0.8034 (p) REVERT: RF 38 LYS cc_start: 0.8759 (tttt) cc_final: 0.8543 (tptm) REVERT: RF 50 THR cc_start: 0.8980 (m) cc_final: 0.8659 (p) REVERT: RF 71 GLU cc_start: 0.6790 (mp0) cc_final: 0.6586 (mp0) REVERT: RH 7 PHE cc_start: 0.9185 (p90) cc_final: 0.8916 (p90) REVERT: RI 38 LYS cc_start: 0.8482 (tttt) cc_final: 0.8118 (tptt) REVERT: RI 40 GLU cc_start: 0.7150 (mt-10) cc_final: 0.6815 (mt-10) REVERT: RI 50 THR cc_start: 0.8155 (m) cc_final: 0.7812 (t) REVERT: RJ 10 ILE cc_start: 0.9341 (mt) cc_final: 0.9138 (mt) REVERT: RJ 47 THR cc_start: 0.8057 (t) cc_final: 0.7199 (t) REVERT: RJ 60 TYR cc_start: 0.8185 (t80) cc_final: 0.7752 (t80) REVERT: RK 19 VAL cc_start: 0.7935 (t) cc_final: 0.7418 (m) REVERT: RK 49 HIS cc_start: 0.7545 (m-70) cc_final: 0.6696 (m170) REVERT: RK 50 THR cc_start: 0.8091 (m) cc_final: 0.7330 (p) REVERT: RK 54 LYS cc_start: 0.8514 (tttt) cc_final: 0.8263 (tttp) REVERT: RK 60 TYR cc_start: 0.8482 (t80) cc_final: 0.8143 (t80) REVERT: RK 69 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8317 (mt-10) REVERT: SA 45 GLN cc_start: 0.9050 (tt0) cc_final: 0.8622 (tt0) REVERT: SA 50 THR cc_start: 0.8591 (m) cc_final: 0.8261 (p) REVERT: SA 54 LYS cc_start: 0.8845 (tttt) cc_final: 0.8488 (tttm) REVERT: SB 50 THR cc_start: 0.9225 (m) cc_final: 0.8829 (p) REVERT: SC 56 ARG cc_start: 0.8180 (mtt90) cc_final: 0.7794 (ttm110) REVERT: SD 38 LYS cc_start: 0.8478 (tttt) cc_final: 0.8230 (tttp) REVERT: SD 56 ARG cc_start: 0.8072 (ttm-80) cc_final: 0.7853 (mtp-110) REVERT: SE 40 GLU cc_start: 0.8280 (mt-10) cc_final: 0.8069 (mt-10) REVERT: SE 50 THR cc_start: 0.8494 (m) cc_final: 0.7822 (p) REVERT: SE 54 LYS cc_start: 0.8639 (tttt) cc_final: 0.8271 (ttmt) REVERT: SE 60 TYR cc_start: 0.7999 (t80) cc_final: 0.7716 (t80) REVERT: SF 50 THR cc_start: 0.8991 (m) cc_final: 0.8623 (p) REVERT: SF 56 ARG cc_start: 0.8409 (ttm110) cc_final: 0.8206 (ttm110) REVERT: SG 38 LYS cc_start: 0.8521 (tttt) cc_final: 0.8252 (tttp) REVERT: SG 49 HIS cc_start: 0.6684 (m-70) cc_final: 0.6060 (m90) REVERT: SG 50 THR cc_start: 0.8302 (m) cc_final: 0.7787 (p) REVERT: SH 7 PHE cc_start: 0.9220 (p90) cc_final: 0.8811 (p90) REVERT: SI 50 THR cc_start: 0.8290 (m) cc_final: 0.7969 (t) REVERT: SJ 47 THR cc_start: 0.8155 (t) cc_final: 0.7382 (t) REVERT: SK 19 VAL cc_start: 0.8173 (t) cc_final: 0.7746 (m) REVERT: SK 49 HIS cc_start: 0.7545 (m-70) cc_final: 0.6658 (m170) REVERT: SK 50 THR cc_start: 0.8167 (m) cc_final: 0.7540 (p) REVERT: SK 54 LYS cc_start: 0.8556 (tttt) cc_final: 0.8084 (ttmt) REVERT: SK 58 LYS cc_start: 0.8071 (tttp) cc_final: 0.7526 (tttm) REVERT: SK 60 TYR cc_start: 0.8489 (t80) cc_final: 0.8102 (t80) REVERT: TA 45 GLN cc_start: 0.8997 (tt0) cc_final: 0.8655 (tt0) REVERT: TA 50 THR cc_start: 0.8533 (m) cc_final: 0.8206 (p) REVERT: TA 54 LYS cc_start: 0.8894 (tttt) cc_final: 0.8159 (tttp) REVERT: TB 37 ASP cc_start: 0.7980 (p0) cc_final: 0.7541 (p0) REVERT: TB 50 THR cc_start: 0.9368 (m) cc_final: 0.9091 (p) REVERT: TE 13 LEU cc_start: 0.8846 (mt) cc_final: 0.8538 (mp) REVERT: TE 37 ASP cc_start: 0.7873 (p0) cc_final: 0.7626 (p0) REVERT: TE 50 THR cc_start: 0.8699 (m) cc_final: 0.8327 (p) REVERT: TE 54 LYS cc_start: 0.8641 (tttt) cc_final: 0.8433 (ttmm) REVERT: TF 50 THR cc_start: 0.8975 (m) cc_final: 0.8643 (p) REVERT: TG 38 LYS cc_start: 0.8568 (tttt) cc_final: 0.7640 (tttp) REVERT: TG 50 THR cc_start: 0.7948 (m) cc_final: 0.7480 (p) REVERT: TH 7 PHE cc_start: 0.9149 (p90) cc_final: 0.8840 (p90) REVERT: TI 40 GLU cc_start: 0.6967 (mt-10) cc_final: 0.6747 (mt-10) REVERT: TI 50 THR cc_start: 0.8037 (m) cc_final: 0.7723 (t) REVERT: TJ 10 ILE cc_start: 0.9268 (mt) cc_final: 0.9045 (mt) REVERT: TJ 50 THR cc_start: 0.8297 (m) cc_final: 0.8023 (p) REVERT: TK 14 GLU cc_start: 0.8051 (tp30) cc_final: 0.7787 (pt0) REVERT: TK 19 VAL cc_start: 0.7846 (t) cc_final: 0.7349 (m) REVERT: TK 38 LYS cc_start: 0.8620 (tptt) cc_final: 0.8301 (tptm) REVERT: TK 49 HIS cc_start: 0.7226 (m-70) cc_final: 0.6792 (m170) REVERT: TK 54 LYS cc_start: 0.8498 (tttt) cc_final: 0.7905 (ttmt) REVERT: TK 60 TYR cc_start: 0.8571 (t80) cc_final: 0.8206 (t80) REVERT: TK 69 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8439 (mt-10) REVERT: TK 71 GLU cc_start: 0.6939 (mp0) cc_final: 0.6733 (mp0) REVERT: UA 45 GLN cc_start: 0.8836 (tt0) cc_final: 0.8441 (tt0) REVERT: UA 50 THR cc_start: 0.8486 (m) cc_final: 0.8145 (p) REVERT: UA 54 LYS cc_start: 0.8922 (tttt) cc_final: 0.8429 (tttp) REVERT: UB 50 THR cc_start: 0.9198 (m) cc_final: 0.8951 (p) REVERT: UC 56 ARG cc_start: 0.8228 (mtt90) cc_final: 0.7987 (ttm110) REVERT: UD 38 LYS cc_start: 0.8770 (tptt) cc_final: 0.8165 (tttp) REVERT: UD 42 LEU cc_start: 0.9084 (tp) cc_final: 0.8738 (tt) REVERT: UE 40 GLU cc_start: 0.8300 (mt-10) cc_final: 0.7853 (mt-10) REVERT: UE 50 THR cc_start: 0.8598 (m) cc_final: 0.8133 (p) REVERT: UE 54 LYS cc_start: 0.8607 (tttt) cc_final: 0.8261 (ttmm) REVERT: UF 50 THR cc_start: 0.9035 (m) cc_final: 0.8677 (p) REVERT: UG 38 LYS cc_start: 0.8593 (tttt) cc_final: 0.8348 (tttp) REVERT: UG 54 LYS cc_start: 0.8312 (tttt) cc_final: 0.8070 (ttmm) REVERT: UH 40 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8162 (mt-10) REVERT: UI 38 LYS cc_start: 0.8422 (tttt) cc_final: 0.8008 (tptt) REVERT: UI 40 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6626 (mt-10) REVERT: UI 50 THR cc_start: 0.8171 (m) cc_final: 0.7695 (p) REVERT: UJ 47 THR cc_start: 0.8071 (t) cc_final: 0.7195 (t) REVERT: UK 19 VAL cc_start: 0.8241 (t) cc_final: 0.7868 (m) REVERT: UK 49 HIS cc_start: 0.7726 (m-70) cc_final: 0.6844 (m170) REVERT: UK 50 THR cc_start: 0.8116 (m) cc_final: 0.7495 (p) REVERT: UK 54 LYS cc_start: 0.8459 (tttt) cc_final: 0.7909 (ttmt) REVERT: UK 60 TYR cc_start: 0.8476 (t80) cc_final: 0.8023 (t80) REVERT: UK 69 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8022 (mt-10) REVERT: UK 71 GLU cc_start: 0.7348 (mm-30) cc_final: 0.7007 (mm-30) REVERT: VA 40 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7238 (mt-10) REVERT: VA 45 GLN cc_start: 0.9010 (tt0) cc_final: 0.8655 (tt0) REVERT: VA 50 THR cc_start: 0.8666 (m) cc_final: 0.8336 (p) REVERT: VA 54 LYS cc_start: 0.8860 (tttt) cc_final: 0.8255 (tttp) REVERT: VB 50 THR cc_start: 0.9327 (m) cc_final: 0.8977 (p) REVERT: VC 56 ARG cc_start: 0.8134 (mtt90) cc_final: 0.7825 (ttm110) REVERT: VD 38 LYS cc_start: 0.8450 (tttp) cc_final: 0.8069 (tptt) REVERT: VE 13 LEU cc_start: 0.8817 (mt) cc_final: 0.8381 (mp) REVERT: VE 40 GLU cc_start: 0.8382 (mt-10) cc_final: 0.8078 (mt-10) REVERT: VE 50 THR cc_start: 0.8582 (m) cc_final: 0.8086 (p) REVERT: VE 54 LYS cc_start: 0.8714 (tttt) cc_final: 0.8429 (ttmt) REVERT: VF 50 THR cc_start: 0.8986 (m) cc_final: 0.8645 (p) REVERT: VG 38 LYS cc_start: 0.8522 (tttt) cc_final: 0.8301 (tttp) REVERT: VG 40 GLU cc_start: 0.7496 (mt-10) cc_final: 0.6819 (mt-10) REVERT: VH 7 PHE cc_start: 0.9208 (p90) cc_final: 0.8926 (p90) REVERT: VH 56 ARG cc_start: 0.7737 (mtt90) cc_final: 0.6544 (mtp85) REVERT: VI 40 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6930 (mt-10) REVERT: VI 50 THR cc_start: 0.8078 (m) cc_final: 0.7692 (t) REVERT: VI 54 LYS cc_start: 0.8169 (tttt) cc_final: 0.7948 (mtpp) REVERT: VJ 10 ILE cc_start: 0.9283 (mt) cc_final: 0.9036 (mt) REVERT: VJ 50 THR cc_start: 0.8330 (m) cc_final: 0.7990 (p) REVERT: VK 18 ASN cc_start: 0.7901 (t0) cc_final: 0.7593 (t0) REVERT: VK 19 VAL cc_start: 0.8117 (t) cc_final: 0.7694 (m) REVERT: VK 49 HIS cc_start: 0.7521 (m-70) cc_final: 0.7126 (m170) REVERT: VK 50 THR cc_start: 0.8580 (m) cc_final: 0.7621 (p) REVERT: VK 54 LYS cc_start: 0.8394 (tttt) cc_final: 0.7933 (ttmt) REVERT: VK 56 ARG cc_start: 0.8834 (mpt-90) cc_final: 0.8632 (mtt90) REVERT: VK 60 TYR cc_start: 0.8535 (t80) cc_final: 0.8189 (t80) REVERT: VK 69 GLU cc_start: 0.8668 (mt-10) cc_final: 0.8447 (mt-10) REVERT: WA 19 VAL cc_start: 0.9363 (t) cc_final: 0.8959 (p) REVERT: WA 45 GLN cc_start: 0.8979 (tt0) cc_final: 0.8592 (tt0) REVERT: WA 50 THR cc_start: 0.8612 (m) cc_final: 0.8236 (p) REVERT: WA 54 LYS cc_start: 0.8827 (tttt) cc_final: 0.8238 (tttp) REVERT: WB 50 THR cc_start: 0.9373 (m) cc_final: 0.8867 (p) REVERT: WC 50 THR cc_start: 0.8724 (m) cc_final: 0.8170 (p) REVERT: WE 13 LEU cc_start: 0.8795 (mt) cc_final: 0.8297 (mp) REVERT: WE 38 LYS cc_start: 0.8499 (tptp) cc_final: 0.8298 (tptp) REVERT: WE 40 GLU cc_start: 0.8314 (mt-10) cc_final: 0.8070 (mt-10) REVERT: WE 50 THR cc_start: 0.8639 (m) cc_final: 0.8210 (p) REVERT: WF 38 LYS cc_start: 0.8714 (tttt) cc_final: 0.8360 (tptt) REVERT: WF 50 THR cc_start: 0.8986 (m) cc_final: 0.8631 (p) REVERT: WF 56 ARG cc_start: 0.8785 (ttm110) cc_final: 0.8367 (ttm110) REVERT: WG 38 LYS cc_start: 0.8578 (tttt) cc_final: 0.8132 (tttp) REVERT: WG 49 HIS cc_start: 0.6673 (m-70) cc_final: 0.6325 (m170) REVERT: WG 50 THR cc_start: 0.7966 (m) cc_final: 0.7563 (p) REVERT: WG 71 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7483 (mm-30) REVERT: WI 38 LYS cc_start: 0.8645 (tttt) cc_final: 0.8352 (tptt) REVERT: WI 40 GLU cc_start: 0.7146 (mt-10) cc_final: 0.6667 (mt-10) REVERT: WJ 54 LYS cc_start: 0.8345 (tttt) cc_final: 0.8130 (tttp) REVERT: WK 19 VAL cc_start: 0.8093 (t) cc_final: 0.7583 (m) REVERT: WK 49 HIS cc_start: 0.7524 (m-70) cc_final: 0.7114 (m170) REVERT: WK 50 THR cc_start: 0.8612 (m) cc_final: 0.7591 (p) REVERT: WK 54 LYS cc_start: 0.8454 (tttt) cc_final: 0.7957 (ttmt) REVERT: WK 60 TYR cc_start: 0.8448 (t80) cc_final: 0.8090 (t80) REVERT: WK 69 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8125 (mt-10) REVERT: XA 45 GLN cc_start: 0.8851 (tt0) cc_final: 0.8333 (tt0) REVERT: XA 50 THR cc_start: 0.8401 (m) cc_final: 0.8060 (p) REVERT: XA 54 LYS cc_start: 0.8929 (tttt) cc_final: 0.8420 (tttp) REVERT: XB 50 THR cc_start: 0.9183 (m) cc_final: 0.8750 (p) REVERT: XC 56 ARG cc_start: 0.8075 (mtt90) cc_final: 0.7782 (ttm110) REVERT: XD 38 LYS cc_start: 0.8399 (tttt) cc_final: 0.8085 (tptt) REVERT: XE 13 LEU cc_start: 0.8576 (mt) cc_final: 0.8359 (mt) REVERT: XE 38 LYS cc_start: 0.8486 (tptp) cc_final: 0.8249 (tptp) REVERT: XE 40 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8007 (mt-10) REVERT: XE 50 THR cc_start: 0.8626 (m) cc_final: 0.8249 (p) REVERT: XE 54 LYS cc_start: 0.8821 (tttt) cc_final: 0.8424 (ttmm) REVERT: XE 56 ARG cc_start: 0.8648 (mtt90) cc_final: 0.8404 (mtm-85) REVERT: XF 50 THR cc_start: 0.9103 (m) cc_final: 0.8698 (p) REVERT: XG 56 ARG cc_start: 0.8282 (mtt90) cc_final: 0.8065 (mtt-85) REVERT: XI 50 THR cc_start: 0.8242 (m) cc_final: 0.7911 (t) REVERT: XJ 10 ILE cc_start: 0.9367 (mt) cc_final: 0.9102 (mt) REVERT: XJ 20 ILE cc_start: 0.9106 (mp) cc_final: 0.8760 (mt) REVERT: XJ 47 THR cc_start: 0.8364 (t) cc_final: 0.7570 (t) REVERT: XJ 60 TYR cc_start: 0.8320 (t80) cc_final: 0.8116 (t80) REVERT: XJ 69 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7873 (mm-30) REVERT: XK 18 ASN cc_start: 0.8069 (t0) cc_final: 0.7865 (t0) REVERT: XK 19 VAL cc_start: 0.7935 (t) cc_final: 0.7410 (m) REVERT: XK 49 HIS cc_start: 0.7445 (m-70) cc_final: 0.7051 (m170) REVERT: XK 50 THR cc_start: 0.8634 (m) cc_final: 0.7616 (p) REVERT: XK 54 LYS cc_start: 0.8477 (tttt) cc_final: 0.7852 (ttmt) REVERT: XK 60 TYR cc_start: 0.8542 (t80) cc_final: 0.8189 (t80) REVERT: XK 69 GLU cc_start: 0.8658 (mt-10) cc_final: 0.8430 (mt-10) outliers start: 430 outliers final: 340 residues processed: 4245 average time/residue: 0.9430 time to fit residues: 6984.8736 Evaluate side-chains 3881 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 3538 time to evaluate : 9.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 13 LEU Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AF residue 51 SER Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 15 ASP Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain BK residue 68 ILE Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 13 LEU Chi-restraints excluded: chain CC residue 15 ASP Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 62 GLN Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 6 ASP Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 13 LEU Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 13 LEU Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DG residue 15 ASP Chi-restraints excluded: chain DG residue 49 HIS Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EG residue 49 HIS Chi-restraints excluded: chain EH residue 15 ASP Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EJ residue 8 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 13 LEU Chi-restraints excluded: chain FC residue 15 ASP Chi-restraints excluded: chain FC residue 49 HIS Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 8 VAL Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 18 ASN Chi-restraints excluded: chain FH residue 15 ASP Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 13 LEU Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GC residue 13 LEU Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 50 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 49 HIS Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HC residue 13 LEU Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 49 HIS Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 13 LEU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IC residue 13 LEU Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JC residue 13 LEU Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JF residue 51 SER Chi-restraints excluded: chain JH residue 15 ASP Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KB residue 67 VAL Chi-restraints excluded: chain KC residue 13 LEU Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KH residue 13 LEU Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LC residue 13 LEU Chi-restraints excluded: chain LC residue 49 HIS Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LF residue 51 SER Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 49 HIS Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 15 ASP Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MF residue 51 SER Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MJ residue 8 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 56 ARG Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 13 LEU Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 67 VAL Chi-restraints excluded: chain NC residue 13 LEU Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 13 LEU Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OF residue 8 VAL Chi-restraints excluded: chain OG residue 49 HIS Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 15 ASP Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 13 LEU Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 13 LEU Chi-restraints excluded: chain QA residue 45 GLN Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 13 LEU Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 18 ASN Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 13 LEU Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 13 LEU Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RD residue 62 GLN Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 8 VAL Chi-restraints excluded: chain RG residue 18 ASN Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RJ residue 8 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 13 LEU Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SG residue 18 ASN Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 15 ASP Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 13 LEU Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TG residue 49 HIS Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TK residue 13 LEU Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UC residue 13 LEU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 18 ASN Chi-restraints excluded: chain UG residue 71 GLU Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 13 LEU Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VC residue 13 LEU Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VF residue 8 VAL Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 18 ASN Chi-restraints excluded: chain VH residue 15 ASP Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 18 ASN Chi-restraints excluded: chain WG residue 71 GLU Chi-restraints excluded: chain WH residue 15 ASP Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 50 THR Chi-restraints excluded: chain WJ residue 56 ARG Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 13 LEU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 67 VAL Chi-restraints excluded: chain XC residue 13 LEU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XG residue 71 GLU Chi-restraints excluded: chain XH residue 15 ASP Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 8 VAL Chi-restraints excluded: chain XK residue 13 LEU Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 10.0000 chunk 372 optimal weight: 10.0000 chunk 997 optimal weight: 3.9990 chunk 816 optimal weight: 9.9990 chunk 330 optimal weight: 10.0000 chunk 1200 optimal weight: 8.9990 chunk 1297 optimal weight: 10.0000 chunk 1069 optimal weight: 9.9990 chunk 1190 optimal weight: 6.9990 chunk 409 optimal weight: 6.9990 chunk 963 optimal weight: 7.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 62 GLN AB 62 GLN AH 62 GLN AI 62 GLN AK 62 GLN BB 62 GLN BE 62 GLN CB 62 GLN CK 62 GLN DB 62 GLN DK 62 GLN EB 62 GLN EI 62 GLN EK 62 GLN FB 62 GLN FC 62 GLN FD 45 GLN GE 62 GLN GF 62 GLN HB 62 GLN HD 45 GLN HE 62 GLN IH 62 GLN JA 62 GLN JB 62 GLN JE 62 GLN JI 62 GLN JK 62 GLN KB 62 GLN KF 49 HIS LB 62 GLN LH 49 HIS LK 62 GLN MB 62 GLN ND 45 GLN NE 62 GLN NK 62 GLN OA 62 GLN OB 62 GLN PA 62 GLN PB 62 GLN PK 62 GLN QB 62 GLN QF 49 HIS QK 62 GLN RB 62 GLN RC 62 GLN RK 62 GLN SK 62 GLN TA 62 GLN TB 62 GLN UE 62 GLN VA 62 GLN VB 62 GLN VE 62 GLN VK 62 GLN WE 62 GLN WI 49 HIS WI 62 GLN WK 62 GLN XB 62 GLN XK 62 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.4744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.065 110880 Z= 0.509 Angle : 0.624 6.090 148896 Z= 0.343 Chirality : 0.054 0.161 18216 Planarity : 0.003 0.043 18744 Dihedral : 4.851 20.420 14520 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Rotamer: Outliers : 5.43 % Allowed : 23.03 % Favored : 71.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.82 (0.05), residues: 8712 loop : -1.21 (0.07), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.002 HISEG 49 PHE 0.022 0.002 PHELC 7 TYR 0.025 0.004 TYRRB 60 ARG 0.006 0.001 ARGQE 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4224 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 660 poor density : 3564 time to evaluate : 9.583 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: AA 13 LEU cc_start: 0.8806 (mt) cc_final: 0.8550 (mp) REVERT: AA 45 GLN cc_start: 0.9046 (tt0) cc_final: 0.8630 (tt0) REVERT: AA 50 THR cc_start: 0.8812 (m) cc_final: 0.8148 (t) REVERT: AA 54 LYS cc_start: 0.8931 (tttt) cc_final: 0.8284 (tttp) REVERT: AB 50 THR cc_start: 0.9250 (m) cc_final: 0.8908 (p) REVERT: AC 56 ARG cc_start: 0.8240 (mtt90) cc_final: 0.7997 (ttm110) REVERT: AD 13 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8660 (mm) REVERT: AE 50 THR cc_start: 0.8843 (m) cc_final: 0.8355 (p) REVERT: AF 50 THR cc_start: 0.8951 (m) cc_final: 0.8645 (p) REVERT: AH 40 GLU cc_start: 0.8439 (mt-10) cc_final: 0.8211 (mt-10) REVERT: AI 50 THR cc_start: 0.8078 (m) cc_final: 0.7772 (t) REVERT: AJ 60 TYR cc_start: 0.8523 (t80) cc_final: 0.8283 (t80) REVERT: AK 48 GLU cc_start: 0.8574 (pm20) cc_final: 0.8302 (pm20) REVERT: AK 54 LYS cc_start: 0.8461 (tttt) cc_final: 0.7868 (ttmt) REVERT: AK 60 TYR cc_start: 0.8495 (t80) cc_final: 0.7916 (t80) REVERT: AK 69 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8145 (mt-10) REVERT: BA 45 GLN cc_start: 0.9000 (tt0) cc_final: 0.8709 (tt0) REVERT: BA 50 THR cc_start: 0.8565 (m) cc_final: 0.7995 (t) REVERT: BA 54 LYS cc_start: 0.8836 (tttt) cc_final: 0.8322 (tttp) REVERT: BB 50 THR cc_start: 0.9317 (m) cc_final: 0.9113 (p) REVERT: BC 56 ARG cc_start: 0.8198 (mtt90) cc_final: 0.7922 (ttm110) REVERT: BD 54 LYS cc_start: 0.8626 (tttt) cc_final: 0.8275 (ttmt) REVERT: BD 56 ARG cc_start: 0.8328 (mtt90) cc_final: 0.7909 (mtp-110) REVERT: BE 50 THR cc_start: 0.8567 (m) cc_final: 0.8097 (p) REVERT: BE 56 ARG cc_start: 0.8402 (mtt90) cc_final: 0.7819 (mtt90) REVERT: BF 50 THR cc_start: 0.8937 (m) cc_final: 0.8621 (p) REVERT: BH 50 THR cc_start: 0.8961 (m) cc_final: 0.8680 (t) REVERT: BI 6 ASP cc_start: 0.6231 (m-30) cc_final: 0.5981 (m-30) REVERT: BI 38 LYS cc_start: 0.8578 (tttt) cc_final: 0.8052 (tptt) REVERT: BI 50 THR cc_start: 0.8116 (m) cc_final: 0.7822 (t) REVERT: BJ 60 TYR cc_start: 0.8472 (t80) cc_final: 0.8199 (t80) REVERT: BK 18 ASN cc_start: 0.8068 (t0) cc_final: 0.7715 (t0) REVERT: BK 50 THR cc_start: 0.8576 (m) cc_final: 0.7632 (p) REVERT: BK 54 LYS cc_start: 0.8398 (tttt) cc_final: 0.7792 (ttmt) REVERT: BK 60 TYR cc_start: 0.8620 (t80) cc_final: 0.8053 (t80) REVERT: BK 69 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8146 (mt-10) REVERT: CA 13 LEU cc_start: 0.8816 (mt) cc_final: 0.8568 (mp) REVERT: CA 45 GLN cc_start: 0.9034 (tt0) cc_final: 0.8614 (tt0) REVERT: CA 50 THR cc_start: 0.8573 (m) cc_final: 0.8000 (t) REVERT: CA 54 LYS cc_start: 0.8989 (tttt) cc_final: 0.8268 (tttp) REVERT: CB 50 THR cc_start: 0.9101 (m) cc_final: 0.8770 (p) REVERT: CC 56 ARG cc_start: 0.8173 (mtt90) cc_final: 0.7899 (ttm110) REVERT: CD 40 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8204 (tt0) REVERT: CE 40 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7948 (mt-10) REVERT: CE 50 THR cc_start: 0.8760 (m) cc_final: 0.8241 (p) REVERT: CF 50 THR cc_start: 0.8950 (m) cc_final: 0.8648 (p) REVERT: CG 14 GLU cc_start: 0.7414 (pp20) cc_final: 0.6980 (pt0) REVERT: CI 50 THR cc_start: 0.8052 (m) cc_final: 0.7787 (t) REVERT: CJ 60 TYR cc_start: 0.8590 (t80) cc_final: 0.7993 (t80) REVERT: CK 49 HIS cc_start: 0.7263 (m-70) cc_final: 0.6617 (m170) REVERT: CK 50 THR cc_start: 0.8653 (m) cc_final: 0.7625 (p) REVERT: CK 54 LYS cc_start: 0.8535 (tttt) cc_final: 0.8003 (ttmt) REVERT: CK 60 TYR cc_start: 0.8557 (t80) cc_final: 0.8071 (t80) REVERT: CK 69 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8477 (mt-10) REVERT: DA 45 GLN cc_start: 0.9017 (tt0) cc_final: 0.8641 (tt0) REVERT: DA 50 THR cc_start: 0.8599 (m) cc_final: 0.8055 (t) REVERT: DA 54 LYS cc_start: 0.8986 (tttt) cc_final: 0.8412 (tttp) REVERT: DC 56 ARG cc_start: 0.8255 (mtt90) cc_final: 0.7938 (ttm110) REVERT: DD 40 GLU cc_start: 0.8336 (mt-10) cc_final: 0.7956 (mt-10) REVERT: DE 13 LEU cc_start: 0.8590 (mt) cc_final: 0.8373 (mt) REVERT: DE 50 THR cc_start: 0.8358 (m) cc_final: 0.7950 (p) REVERT: DE 54 LYS cc_start: 0.8685 (tttt) cc_final: 0.8213 (ttmm) REVERT: DF 8 VAL cc_start: 0.9287 (OUTLIER) cc_final: 0.9085 (p) REVERT: DF 50 THR cc_start: 0.8921 (m) cc_final: 0.8591 (p) REVERT: DF 71 GLU cc_start: 0.7400 (mp0) cc_final: 0.7154 (mp0) REVERT: DG 38 LYS cc_start: 0.8220 (tttt) cc_final: 0.7985 (tttp) REVERT: DG 50 THR cc_start: 0.8018 (m) cc_final: 0.7553 (p) REVERT: DI 38 LYS cc_start: 0.8768 (tttt) cc_final: 0.8334 (tptt) REVERT: DI 50 THR cc_start: 0.8331 (m) cc_final: 0.8000 (t) REVERT: DK 18 ASN cc_start: 0.7953 (t0) cc_final: 0.7506 (t0) REVERT: DK 38 LYS cc_start: 0.8375 (tptm) cc_final: 0.7798 (tptt) REVERT: DK 48 GLU cc_start: 0.8488 (pm20) cc_final: 0.8233 (pm20) REVERT: DK 54 LYS cc_start: 0.8625 (tttt) cc_final: 0.8052 (ttmt) REVERT: DK 60 TYR cc_start: 0.8572 (t80) cc_final: 0.8111 (t80) REVERT: DK 69 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8117 (mt-10) REVERT: EA 13 LEU cc_start: 0.8816 (mt) cc_final: 0.8570 (mp) REVERT: EA 45 GLN cc_start: 0.9002 (tt0) cc_final: 0.8752 (tt0) REVERT: EA 50 THR cc_start: 0.8529 (m) cc_final: 0.7997 (t) REVERT: EA 54 LYS cc_start: 0.9044 (tttt) cc_final: 0.8324 (tttp) REVERT: EB 50 THR cc_start: 0.9296 (m) cc_final: 0.9001 (p) REVERT: EC 56 ARG cc_start: 0.8221 (mtt90) cc_final: 0.7932 (ttm110) REVERT: ED 40 GLU cc_start: 0.8335 (mt-10) cc_final: 0.8002 (mt-10) REVERT: EE 40 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7832 (mt-10) REVERT: EE 50 THR cc_start: 0.8692 (m) cc_final: 0.8122 (p) REVERT: EE 54 LYS cc_start: 0.8883 (tttt) cc_final: 0.8524 (ttmt) REVERT: EE 68 ILE cc_start: 0.8980 (OUTLIER) cc_final: 0.8693 (pt) REVERT: EF 50 THR cc_start: 0.8933 (m) cc_final: 0.8610 (p) REVERT: EG 50 THR cc_start: 0.7985 (m) cc_final: 0.7529 (p) REVERT: EI 38 LYS cc_start: 0.8665 (tttt) cc_final: 0.8224 (tptt) REVERT: EI 40 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6879 (mt-10) REVERT: EI 50 THR cc_start: 0.8086 (m) cc_final: 0.7798 (t) REVERT: EJ 60 TYR cc_start: 0.8582 (t80) cc_final: 0.8292 (t80) REVERT: EK 18 ASN cc_start: 0.8346 (t0) cc_final: 0.7886 (t0) REVERT: EK 50 THR cc_start: 0.8525 (m) cc_final: 0.7556 (p) REVERT: EK 54 LYS cc_start: 0.8479 (tttt) cc_final: 0.7911 (ttmt) REVERT: EK 60 TYR cc_start: 0.8460 (t80) cc_final: 0.7758 (t80) REVERT: EK 69 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8146 (mt-10) REVERT: FA 45 GLN cc_start: 0.9034 (tt0) cc_final: 0.8619 (tt0) REVERT: FA 50 THR cc_start: 0.8814 (m) cc_final: 0.8190 (t) REVERT: FA 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8305 (tttp) REVERT: FC 56 ARG cc_start: 0.8230 (mtt90) cc_final: 0.7946 (ttm110) REVERT: FE 40 GLU cc_start: 0.8322 (mt-10) cc_final: 0.7871 (mt-10) REVERT: FE 50 THR cc_start: 0.8683 (m) cc_final: 0.8121 (p) REVERT: FE 54 LYS cc_start: 0.8758 (tttt) cc_final: 0.8265 (ttmm) REVERT: FF 38 LYS cc_start: 0.8768 (tttt) cc_final: 0.8547 (ttmm) REVERT: FF 50 THR cc_start: 0.8939 (m) cc_final: 0.8619 (p) REVERT: FG 50 THR cc_start: 0.8293 (m) cc_final: 0.7860 (p) REVERT: FI 37 ASP cc_start: 0.8773 (p0) cc_final: 0.8442 (p0) REVERT: FI 40 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6622 (mt-10) REVERT: FI 50 THR cc_start: 0.8331 (m) cc_final: 0.8052 (t) REVERT: FJ 56 ARG cc_start: 0.8249 (ttm-80) cc_final: 0.7955 (mtp85) REVERT: FJ 60 TYR cc_start: 0.8576 (t80) cc_final: 0.8035 (t80) REVERT: FK 49 HIS cc_start: 0.7252 (m-70) cc_final: 0.6607 (m170) REVERT: FK 50 THR cc_start: 0.8594 (m) cc_final: 0.7593 (p) REVERT: FK 54 LYS cc_start: 0.8639 (tttt) cc_final: 0.8000 (ttmt) REVERT: FK 60 TYR cc_start: 0.8361 (t80) cc_final: 0.8079 (t80) REVERT: FK 69 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8144 (mt-10) REVERT: GA 45 GLN cc_start: 0.9040 (tt0) cc_final: 0.8724 (tt0) REVERT: GA 50 THR cc_start: 0.8525 (m) cc_final: 0.8187 (p) REVERT: GA 54 LYS cc_start: 0.8857 (tttt) cc_final: 0.8349 (tttp) REVERT: GB 50 THR cc_start: 0.9210 (m) cc_final: 0.8961 (p) REVERT: GC 56 ARG cc_start: 0.8175 (mtt90) cc_final: 0.7893 (ttm110) REVERT: GD 54 LYS cc_start: 0.8611 (tttt) cc_final: 0.8287 (ttmt) REVERT: GE 50 THR cc_start: 0.8828 (m) cc_final: 0.8488 (p) REVERT: GE 54 LYS cc_start: 0.8659 (tttt) cc_final: 0.8411 (ttmm) REVERT: GF 38 LYS cc_start: 0.8801 (tttm) cc_final: 0.8547 (tptm) REVERT: GF 50 THR cc_start: 0.9029 (m) cc_final: 0.8740 (p) REVERT: GI 37 ASP cc_start: 0.7569 (m-30) cc_final: 0.6730 (m-30) REVERT: GI 38 LYS cc_start: 0.8391 (tttt) cc_final: 0.8014 (tptt) REVERT: GI 40 GLU cc_start: 0.7006 (mt-10) cc_final: 0.6252 (mt-10) REVERT: GI 50 THR cc_start: 0.7938 (m) cc_final: 0.7683 (t) REVERT: GK 18 ASN cc_start: 0.8021 (t0) cc_final: 0.7682 (t0) REVERT: GK 54 LYS cc_start: 0.8415 (tttt) cc_final: 0.7792 (ttmt) REVERT: GK 60 TYR cc_start: 0.8584 (t80) cc_final: 0.7980 (t80) REVERT: GK 69 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8189 (mt-10) REVERT: HA 45 GLN cc_start: 0.9037 (tt0) cc_final: 0.8548 (tt0) REVERT: HA 50 THR cc_start: 0.8580 (m) cc_final: 0.8242 (p) REVERT: HA 54 LYS cc_start: 0.9081 (tttt) cc_final: 0.8508 (tttp) REVERT: HB 50 THR cc_start: 0.9150 (m) cc_final: 0.8808 (p) REVERT: HC 56 ARG cc_start: 0.8219 (mtt90) cc_final: 0.7939 (ttm110) REVERT: HD 54 LYS cc_start: 0.8615 (tttt) cc_final: 0.8283 (ttmt) REVERT: HE 50 THR cc_start: 0.8906 (m) cc_final: 0.8465 (p) REVERT: HF 50 THR cc_start: 0.8989 (m) cc_final: 0.8686 (p) REVERT: HG 14 GLU cc_start: 0.7766 (pp20) cc_final: 0.7199 (pt0) REVERT: HG 50 THR cc_start: 0.7816 (m) cc_final: 0.7449 (p) REVERT: HG 54 LYS cc_start: 0.8929 (tttt) cc_final: 0.8613 (tttp) REVERT: HH 40 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7887 (mt-10) REVERT: HI 37 ASP cc_start: 0.7473 (m-30) cc_final: 0.6597 (m-30) REVERT: HI 38 LYS cc_start: 0.8440 (tttt) cc_final: 0.8000 (tptt) REVERT: HI 40 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6104 (mt-10) REVERT: HI 50 THR cc_start: 0.8122 (m) cc_final: 0.7798 (t) REVERT: HK 19 VAL cc_start: 0.8126 (t) cc_final: 0.7744 (m) REVERT: HK 49 HIS cc_start: 0.7266 (m-70) cc_final: 0.6363 (m170) REVERT: HK 54 LYS cc_start: 0.8389 (tttt) cc_final: 0.7762 (ttmt) REVERT: HK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.8143 (t80) REVERT: HK 69 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8085 (mt-10) REVERT: IA 45 GLN cc_start: 0.9047 (tt0) cc_final: 0.8628 (tt0) REVERT: IA 50 THR cc_start: 0.8599 (m) cc_final: 0.8040 (t) REVERT: IA 54 LYS cc_start: 0.8962 (tttt) cc_final: 0.8465 (tttp) REVERT: IA 71 GLU cc_start: 0.7402 (mm-30) cc_final: 0.7016 (mm-30) REVERT: IB 50 THR cc_start: 0.9263 (m) cc_final: 0.8939 (p) REVERT: IE 50 THR cc_start: 0.8693 (m) cc_final: 0.8155 (p) REVERT: IE 54 LYS cc_start: 0.8734 (tttt) cc_final: 0.8197 (ttmm) REVERT: IF 38 LYS cc_start: 0.8888 (tttm) cc_final: 0.8553 (tptm) REVERT: IF 50 THR cc_start: 0.8983 (m) cc_final: 0.8651 (p) REVERT: IG 40 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6654 (mt-10) REVERT: IG 54 LYS cc_start: 0.8904 (tttt) cc_final: 0.8649 (tttm) REVERT: II 38 LYS cc_start: 0.8642 (tttt) cc_final: 0.8343 (tptt) REVERT: II 50 THR cc_start: 0.8224 (m) cc_final: 0.7993 (t) REVERT: IJ 20 ILE cc_start: 0.9166 (mp) cc_final: 0.8870 (mt) REVERT: IJ 60 TYR cc_start: 0.8580 (t80) cc_final: 0.8192 (t80) REVERT: IK 18 ASN cc_start: 0.8107 (t0) cc_final: 0.7740 (t0) REVERT: IK 50 THR cc_start: 0.8619 (m) cc_final: 0.7683 (p) REVERT: IK 54 LYS cc_start: 0.8394 (tttt) cc_final: 0.7760 (ttmt) REVERT: IK 60 TYR cc_start: 0.8584 (t80) cc_final: 0.8005 (t80) REVERT: IK 69 GLU cc_start: 0.8554 (mt-10) cc_final: 0.8165 (mt-10) REVERT: JA 13 LEU cc_start: 0.8850 (mt) cc_final: 0.8616 (mp) REVERT: JA 40 GLU cc_start: 0.7650 (tt0) cc_final: 0.7368 (tt0) REVERT: JA 45 GLN cc_start: 0.9055 (tt0) cc_final: 0.8685 (tt0) REVERT: JA 50 THR cc_start: 0.8779 (m) cc_final: 0.8421 (p) REVERT: JA 54 LYS cc_start: 0.8992 (tttt) cc_final: 0.8358 (tttp) REVERT: JB 50 THR cc_start: 0.9056 (m) cc_final: 0.8683 (p) REVERT: JC 40 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7670 (mt-10) REVERT: JC 50 THR cc_start: 0.8722 (m) cc_final: 0.8424 (p) REVERT: JC 56 ARG cc_start: 0.8210 (mtt90) cc_final: 0.7927 (ttm110) REVERT: JD 56 ARG cc_start: 0.8248 (mtt90) cc_final: 0.7433 (mtp-110) REVERT: JE 50 THR cc_start: 0.8663 (m) cc_final: 0.8148 (p) REVERT: JE 54 LYS cc_start: 0.8909 (tttt) cc_final: 0.8467 (ttmm) REVERT: JF 50 THR cc_start: 0.8986 (m) cc_final: 0.8667 (p) REVERT: JG 54 LYS cc_start: 0.8911 (tttt) cc_final: 0.8529 (tttp) REVERT: JI 50 THR cc_start: 0.8409 (m) cc_final: 0.8154 (t) REVERT: JJ 69 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7843 (mm-30) REVERT: JK 19 VAL cc_start: 0.8048 (t) cc_final: 0.7658 (m) REVERT: JK 49 HIS cc_start: 0.7237 (m-70) cc_final: 0.6689 (m-70) REVERT: JK 50 THR cc_start: 0.8592 (m) cc_final: 0.7574 (p) REVERT: JK 54 LYS cc_start: 0.8489 (tttt) cc_final: 0.7913 (ttmt) REVERT: JK 60 TYR cc_start: 0.8530 (t80) cc_final: 0.8058 (t80) REVERT: JK 69 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8141 (mt-10) REVERT: KA 45 GLN cc_start: 0.9018 (tt0) cc_final: 0.8643 (tt0) REVERT: KA 50 THR cc_start: 0.8618 (m) cc_final: 0.8070 (t) REVERT: KA 54 LYS cc_start: 0.9021 (tttt) cc_final: 0.8550 (tttp) REVERT: KB 50 THR cc_start: 0.9285 (m) cc_final: 0.8972 (p) REVERT: KC 56 ARG cc_start: 0.8270 (mtt90) cc_final: 0.7959 (ttm110) REVERT: KE 50 THR cc_start: 0.8313 (m) cc_final: 0.7944 (p) REVERT: KE 56 ARG cc_start: 0.8353 (mtt90) cc_final: 0.8092 (ttm-80) REVERT: KF 50 THR cc_start: 0.8948 (m) cc_final: 0.8655 (p) REVERT: KG 47 THR cc_start: 0.9050 (p) cc_final: 0.8844 (p) REVERT: KG 50 THR cc_start: 0.7967 (m) cc_final: 0.7558 (p) REVERT: KG 60 TYR cc_start: 0.8548 (t80) cc_final: 0.8343 (t80) REVERT: KI 50 THR cc_start: 0.8235 (m) cc_final: 0.7982 (t) REVERT: KI 54 LYS cc_start: 0.8264 (tttt) cc_final: 0.7795 (ttpt) REVERT: KJ 10 ILE cc_start: 0.9316 (mt) cc_final: 0.9070 (mt) REVERT: KJ 69 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7887 (mm-30) REVERT: KK 18 ASN cc_start: 0.8137 (t0) cc_final: 0.7832 (t0) REVERT: KK 49 HIS cc_start: 0.7257 (m-70) cc_final: 0.6631 (m170) REVERT: KK 50 THR cc_start: 0.8567 (m) cc_final: 0.7574 (p) REVERT: KK 54 LYS cc_start: 0.8652 (tttt) cc_final: 0.8039 (ttmt) REVERT: KK 60 TYR cc_start: 0.8458 (t80) cc_final: 0.8144 (t80) REVERT: KK 69 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8203 (mt-10) REVERT: LA 37 ASP cc_start: 0.8549 (p0) cc_final: 0.8330 (p0) REVERT: LA 45 GLN cc_start: 0.9019 (tt0) cc_final: 0.8646 (tt0) REVERT: LA 50 THR cc_start: 0.8575 (m) cc_final: 0.8016 (t) REVERT: LA 54 LYS cc_start: 0.8972 (tttt) cc_final: 0.8473 (tttm) REVERT: LB 50 THR cc_start: 0.9220 (m) cc_final: 0.8890 (p) REVERT: LC 56 ARG cc_start: 0.8211 (mtt90) cc_final: 0.7917 (ttm110) REVERT: LD 56 ARG cc_start: 0.8299 (mtt90) cc_final: 0.8073 (mtp-110) REVERT: LE 50 THR cc_start: 0.8615 (m) cc_final: 0.8094 (p) REVERT: LE 54 LYS cc_start: 0.8744 (tttt) cc_final: 0.8541 (ttmt) REVERT: LF 38 LYS cc_start: 0.8858 (tttm) cc_final: 0.8455 (tptm) REVERT: LF 50 THR cc_start: 0.8962 (m) cc_final: 0.8616 (p) REVERT: LG 40 GLU cc_start: 0.6925 (mp0) cc_final: 0.6701 (mp0) REVERT: LG 54 LYS cc_start: 0.8829 (tttt) cc_final: 0.8507 (tttp) REVERT: LH 34 GLU cc_start: 0.7153 (mp0) cc_final: 0.6904 (mp0) REVERT: LI 38 LYS cc_start: 0.8783 (tttt) cc_final: 0.8477 (tttm) REVERT: LI 50 THR cc_start: 0.8144 (m) cc_final: 0.7841 (t) REVERT: LJ 10 ILE cc_start: 0.9362 (mt) cc_final: 0.9148 (mp) REVERT: LK 18 ASN cc_start: 0.8017 (t0) cc_final: 0.7748 (t0) REVERT: LK 48 GLU cc_start: 0.8467 (pm20) cc_final: 0.8223 (pm20) REVERT: LK 54 LYS cc_start: 0.8666 (tttt) cc_final: 0.8109 (ttmt) REVERT: LK 60 TYR cc_start: 0.8507 (t80) cc_final: 0.7996 (t80) REVERT: LK 69 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8180 (mt-10) REVERT: MA 37 ASP cc_start: 0.8538 (p0) cc_final: 0.8258 (p0) REVERT: MA 45 GLN cc_start: 0.9022 (tt0) cc_final: 0.8637 (tt0) REVERT: MA 50 THR cc_start: 0.8542 (m) cc_final: 0.7978 (t) REVERT: MA 54 LYS cc_start: 0.9028 (tttt) cc_final: 0.8487 (tttp) REVERT: MB 48 GLU cc_start: 0.7882 (pp20) cc_final: 0.7681 (pp20) REVERT: MC 40 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7523 (mt-10) REVERT: MC 56 ARG cc_start: 0.8278 (mtt90) cc_final: 0.7987 (ttm110) REVERT: ME 50 THR cc_start: 0.8610 (m) cc_final: 0.8099 (p) REVERT: MF 50 THR cc_start: 0.8958 (m) cc_final: 0.8623 (p) REVERT: MI 37 ASP cc_start: 0.7592 (m-30) cc_final: 0.7102 (m-30) REVERT: MI 38 LYS cc_start: 0.8633 (tttt) cc_final: 0.8418 (tptt) REVERT: MI 40 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6449 (mt-10) REVERT: MI 50 THR cc_start: 0.8033 (m) cc_final: 0.7787 (t) REVERT: MI 54 LYS cc_start: 0.8201 (tttt) cc_final: 0.7809 (ttpt) REVERT: MJ 60 TYR cc_start: 0.8593 (t80) cc_final: 0.8064 (t80) REVERT: MK 18 ASN cc_start: 0.8215 (t0) cc_final: 0.7891 (t0) REVERT: MK 49 HIS cc_start: 0.7124 (m-70) cc_final: 0.6489 (m170) REVERT: MK 50 THR cc_start: 0.8607 (m) cc_final: 0.7617 (p) REVERT: MK 54 LYS cc_start: 0.8596 (tttt) cc_final: 0.7979 (ttmt) REVERT: MK 60 TYR cc_start: 0.8341 (t80) cc_final: 0.8043 (t80) REVERT: NA 45 GLN cc_start: 0.9015 (tt0) cc_final: 0.8598 (tt0) REVERT: NA 50 THR cc_start: 0.8563 (m) cc_final: 0.8058 (t) REVERT: NA 54 LYS cc_start: 0.9076 (tttt) cc_final: 0.8497 (tttp) REVERT: NB 50 THR cc_start: 0.9035 (m) cc_final: 0.8694 (p) REVERT: NC 56 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7939 (ttm110) REVERT: NE 40 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7833 (mt-10) REVERT: NE 50 THR cc_start: 0.8683 (m) cc_final: 0.8187 (p) REVERT: NE 54 LYS cc_start: 0.8558 (tttt) cc_final: 0.8273 (ttmm) REVERT: NF 40 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7404 (mt-10) REVERT: NF 50 THR cc_start: 0.8993 (m) cc_final: 0.8667 (p) REVERT: NG 71 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7381 (mp0) REVERT: NH 40 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7992 (mt-10) REVERT: NI 37 ASP cc_start: 0.7484 (m-30) cc_final: 0.6662 (m-30) REVERT: NI 38 LYS cc_start: 0.8410 (tttt) cc_final: 0.8041 (tptt) REVERT: NI 40 GLU cc_start: 0.6957 (mt-10) cc_final: 0.6195 (mt-10) REVERT: NI 50 THR cc_start: 0.8131 (m) cc_final: 0.7774 (t) REVERT: NJ 60 TYR cc_start: 0.8362 (t80) cc_final: 0.8130 (t80) REVERT: NJ 69 GLU cc_start: 0.8364 (tp30) cc_final: 0.7905 (tp30) REVERT: NK 18 ASN cc_start: 0.8029 (t0) cc_final: 0.7558 (t0) REVERT: NK 49 HIS cc_start: 0.7263 (m-70) cc_final: 0.6338 (m170) REVERT: NK 54 LYS cc_start: 0.8408 (tttt) cc_final: 0.7833 (ttmt) REVERT: NK 60 TYR cc_start: 0.8534 (t80) cc_final: 0.8045 (t80) REVERT: NK 69 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8393 (mt-10) REVERT: OA 45 GLN cc_start: 0.9010 (tt0) cc_final: 0.8703 (tt0) REVERT: OA 50 THR cc_start: 0.8797 (m) cc_final: 0.8413 (p) REVERT: OA 54 LYS cc_start: 0.8918 (tttt) cc_final: 0.8241 (tttp) REVERT: OB 50 THR cc_start: 0.9236 (m) cc_final: 0.8922 (p) REVERT: OC 56 ARG cc_start: 0.8221 (mtt90) cc_final: 0.7924 (ttm110) REVERT: OE 50 THR cc_start: 0.8692 (m) cc_final: 0.8308 (p) REVERT: OE 54 LYS cc_start: 0.8802 (tttt) cc_final: 0.8358 (ttmm) REVERT: OE 69 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7793 (tm-30) REVERT: OF 38 LYS cc_start: 0.8882 (tttm) cc_final: 0.8580 (tptm) REVERT: OF 50 THR cc_start: 0.8977 (m) cc_final: 0.8662 (p) REVERT: OI 50 THR cc_start: 0.8345 (m) cc_final: 0.8053 (t) REVERT: OJ 10 ILE cc_start: 0.9280 (mt) cc_final: 0.9063 (mt) REVERT: OJ 69 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7854 (mm-30) REVERT: OK 18 ASN cc_start: 0.8000 (t0) cc_final: 0.7519 (t0) REVERT: OK 48 GLU cc_start: 0.8582 (pm20) cc_final: 0.8323 (pm20) REVERT: OK 49 HIS cc_start: 0.7327 (m-70) cc_final: 0.7111 (m170) REVERT: OK 54 LYS cc_start: 0.8509 (tttt) cc_final: 0.7885 (ttmt) REVERT: OK 60 TYR cc_start: 0.8573 (t80) cc_final: 0.8023 (t80) REVERT: OK 69 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8112 (mt-10) REVERT: PA 45 GLN cc_start: 0.9022 (tt0) cc_final: 0.8613 (tt0) REVERT: PA 50 THR cc_start: 0.8874 (m) cc_final: 0.8164 (t) REVERT: PA 54 LYS cc_start: 0.9083 (tttt) cc_final: 0.8412 (tttp) REVERT: PB 50 THR cc_start: 0.9316 (m) cc_final: 0.9000 (p) REVERT: PC 38 LYS cc_start: 0.8851 (tmtt) cc_final: 0.8602 (tttt) REVERT: PC 49 HIS cc_start: 0.7562 (m90) cc_final: 0.7351 (m90) REVERT: PC 50 THR cc_start: 0.8899 (m) cc_final: 0.8357 (p) REVERT: PC 56 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7887 (ttm110) REVERT: PD 54 LYS cc_start: 0.8781 (tttt) cc_final: 0.8445 (ttpt) REVERT: PE 40 GLU cc_start: 0.8253 (mt-10) cc_final: 0.7778 (mt-10) REVERT: PE 50 THR cc_start: 0.8650 (m) cc_final: 0.8181 (p) REVERT: PF 50 THR cc_start: 0.8959 (m) cc_final: 0.8656 (p) REVERT: PH 38 LYS cc_start: 0.8697 (tptt) cc_final: 0.8464 (tptm) REVERT: PH 50 THR cc_start: 0.8860 (m) cc_final: 0.8579 (t) REVERT: PI 38 LYS cc_start: 0.8395 (tttt) cc_final: 0.8023 (tptt) REVERT: PI 40 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6723 (mt-10) REVERT: PI 50 THR cc_start: 0.8087 (m) cc_final: 0.7742 (t) REVERT: PJ 56 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.7752 (ttm-80) REVERT: PK 18 ASN cc_start: 0.8006 (t0) cc_final: 0.7582 (t0) REVERT: PK 54 LYS cc_start: 0.8518 (tttt) cc_final: 0.7938 (ttmt) REVERT: PK 60 TYR cc_start: 0.8499 (t80) cc_final: 0.7899 (t80) REVERT: PK 69 GLU cc_start: 0.8563 (mt-10) cc_final: 0.8190 (mt-10) REVERT: QA 37 ASP cc_start: 0.8538 (p0) cc_final: 0.8279 (p0) REVERT: QA 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8535 (tttm) REVERT: QB 50 THR cc_start: 0.9255 (m) cc_final: 0.8916 (p) REVERT: QC 56 ARG cc_start: 0.8246 (mtt90) cc_final: 0.7960 (ttm110) REVERT: QE 50 THR cc_start: 0.8512 (m) cc_final: 0.8170 (p) REVERT: QE 54 LYS cc_start: 0.8684 (tttt) cc_final: 0.8149 (ttmm) REVERT: QF 50 THR cc_start: 0.8839 (m) cc_final: 0.8500 (p) REVERT: QG 6 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7835 (t0) REVERT: QG 14 GLU cc_start: 0.7819 (pp20) cc_final: 0.7156 (pt0) REVERT: QG 47 THR cc_start: 0.9059 (p) cc_final: 0.8847 (p) REVERT: QG 50 THR cc_start: 0.7929 (m) cc_final: 0.7518 (p) REVERT: QI 40 GLU cc_start: 0.7090 (mt-10) cc_final: 0.6191 (mt-10) REVERT: QI 50 THR cc_start: 0.8227 (m) cc_final: 0.7955 (t) REVERT: QI 54 LYS cc_start: 0.8247 (tttt) cc_final: 0.7822 (ttpt) REVERT: QJ 10 ILE cc_start: 0.9404 (mt) cc_final: 0.9130 (mt) REVERT: QJ 20 ILE cc_start: 0.9146 (mp) cc_final: 0.8912 (mt) REVERT: QK 18 ASN cc_start: 0.8016 (t0) cc_final: 0.7733 (t0) REVERT: QK 48 GLU cc_start: 0.8523 (pm20) cc_final: 0.8185 (pm20) REVERT: QK 49 HIS cc_start: 0.7277 (m-70) cc_final: 0.7033 (m-70) REVERT: QK 54 LYS cc_start: 0.8554 (tttt) cc_final: 0.7987 (ttmt) REVERT: QK 56 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8177 (mtt90) REVERT: QK 60 TYR cc_start: 0.8557 (t80) cc_final: 0.8054 (t80) REVERT: QK 69 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8177 (mt-10) REVERT: RA 45 GLN cc_start: 0.9003 (tt0) cc_final: 0.8583 (tt0) REVERT: RA 50 THR cc_start: 0.8660 (m) cc_final: 0.8070 (t) REVERT: RA 54 LYS cc_start: 0.8960 (tttt) cc_final: 0.8391 (tttp) REVERT: RB 50 THR cc_start: 0.9267 (m) cc_final: 0.9032 (p) REVERT: RC 50 THR cc_start: 0.8651 (m) cc_final: 0.8394 (p) REVERT: RC 56 ARG cc_start: 0.8228 (mtt90) cc_final: 0.7925 (ttm110) REVERT: RD 40 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8265 (tt0) REVERT: RD 54 LYS cc_start: 0.8553 (tttt) cc_final: 0.8236 (ttmt) REVERT: RE 50 THR cc_start: 0.8703 (m) cc_final: 0.8209 (p) REVERT: RE 56 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.8100 (ttm-80) REVERT: RF 50 THR cc_start: 0.8966 (m) cc_final: 0.8664 (p) REVERT: RI 37 ASP cc_start: 0.7438 (m-30) cc_final: 0.6604 (m-30) REVERT: RI 38 LYS cc_start: 0.8462 (tttt) cc_final: 0.8070 (tptt) REVERT: RI 40 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6154 (mt-10) REVERT: RI 50 THR cc_start: 0.8021 (m) cc_final: 0.7695 (t) REVERT: RJ 10 ILE cc_start: 0.9336 (mt) cc_final: 0.9122 (mt) REVERT: RK 49 HIS cc_start: 0.7234 (m-70) cc_final: 0.6605 (m170) REVERT: RK 50 THR cc_start: 0.8600 (m) cc_final: 0.7600 (p) REVERT: RK 54 LYS cc_start: 0.8568 (tttt) cc_final: 0.8024 (ttmt) REVERT: RK 69 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8406 (mt-10) REVERT: SA 13 LEU cc_start: 0.8815 (mt) cc_final: 0.8579 (mp) REVERT: SA 45 GLN cc_start: 0.9035 (tt0) cc_final: 0.8615 (tt0) REVERT: SA 50 THR cc_start: 0.8797 (m) cc_final: 0.8199 (t) REVERT: SA 54 LYS cc_start: 0.8991 (tttt) cc_final: 0.8263 (tttp) REVERT: SB 48 GLU cc_start: 0.7890 (pp20) cc_final: 0.7683 (pp20) REVERT: SC 40 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7594 (mt-10) REVERT: SC 56 ARG cc_start: 0.8252 (mtt90) cc_final: 0.7943 (ttm110) REVERT: SD 56 ARG cc_start: 0.8198 (ttm-80) cc_final: 0.7819 (mtp-110) REVERT: SE 40 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7835 (mt-10) REVERT: SE 50 THR cc_start: 0.8773 (m) cc_final: 0.8199 (p) REVERT: SE 54 LYS cc_start: 0.8773 (tttt) cc_final: 0.8281 (ttmm) REVERT: SF 50 THR cc_start: 0.8939 (m) cc_final: 0.8607 (p) REVERT: SI 50 THR cc_start: 0.8302 (m) cc_final: 0.8053 (t) REVERT: SJ 60 TYR cc_start: 0.8563 (t80) cc_final: 0.8077 (t80) REVERT: SK 49 HIS cc_start: 0.7175 (m-70) cc_final: 0.6489 (m170) REVERT: SK 50 THR cc_start: 0.8037 (m) cc_final: 0.7300 (p) REVERT: SK 54 LYS cc_start: 0.8530 (tttt) cc_final: 0.7978 (ttmt) REVERT: SK 60 TYR cc_start: 0.8524 (t80) cc_final: 0.8207 (t80) REVERT: TA 45 GLN cc_start: 0.8996 (tt0) cc_final: 0.8603 (tt0) REVERT: TA 50 THR cc_start: 0.8863 (m) cc_final: 0.8170 (t) REVERT: TA 54 LYS cc_start: 0.9093 (tttt) cc_final: 0.8365 (tttp) REVERT: TB 50 THR cc_start: 0.9317 (m) cc_final: 0.9065 (p) REVERT: TE 13 LEU cc_start: 0.8670 (mt) cc_final: 0.8334 (mp) REVERT: TE 50 THR cc_start: 0.8646 (m) cc_final: 0.8302 (p) REVERT: TE 54 LYS cc_start: 0.8881 (tttt) cc_final: 0.8485 (ttmm) REVERT: TF 38 LYS cc_start: 0.8873 (tttm) cc_final: 0.8446 (tptm) REVERT: TF 50 THR cc_start: 0.8965 (m) cc_final: 0.8634 (p) REVERT: TG 38 LYS cc_start: 0.8263 (tttt) cc_final: 0.8014 (tttp) REVERT: TG 50 THR cc_start: 0.7982 (m) cc_final: 0.7528 (p) REVERT: TI 50 THR cc_start: 0.8109 (m) cc_final: 0.7823 (t) REVERT: TJ 10 ILE cc_start: 0.9328 (mt) cc_final: 0.9111 (mt) REVERT: TJ 69 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7933 (mm-30) REVERT: TK 48 GLU cc_start: 0.8738 (pm20) cc_final: 0.8429 (pm20) REVERT: TK 49 HIS cc_start: 0.7442 (m-70) cc_final: 0.6737 (m170) REVERT: TK 54 LYS cc_start: 0.8461 (tttt) cc_final: 0.7853 (ttmt) REVERT: TK 60 TYR cc_start: 0.8579 (t80) cc_final: 0.8086 (t80) REVERT: TK 69 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8439 (mt-10) REVERT: UA 45 GLN cc_start: 0.9037 (tt0) cc_final: 0.8619 (tt0) REVERT: UA 50 THR cc_start: 0.8606 (m) cc_final: 0.8062 (t) REVERT: UA 54 LYS cc_start: 0.9018 (tttt) cc_final: 0.8482 (tttp) REVERT: UB 50 THR cc_start: 0.9096 (m) cc_final: 0.8859 (p) REVERT: UC 56 ARG cc_start: 0.8270 (mtt90) cc_final: 0.7904 (ttm110) REVERT: UD 54 LYS cc_start: 0.8606 (tttt) cc_final: 0.8257 (ttmt) REVERT: UE 40 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7820 (mt-10) REVERT: UE 50 THR cc_start: 0.8732 (m) cc_final: 0.8213 (p) REVERT: UE 54 LYS cc_start: 0.8550 (tttt) cc_final: 0.8274 (ttmm) REVERT: UF 50 THR cc_start: 0.8976 (m) cc_final: 0.8669 (p) REVERT: UG 54 LYS cc_start: 0.8910 (tttt) cc_final: 0.8581 (tttp) REVERT: UI 37 ASP cc_start: 0.7532 (m-30) cc_final: 0.7103 (m-30) REVERT: UI 38 LYS cc_start: 0.8398 (tttt) cc_final: 0.8046 (tptt) REVERT: UI 40 GLU cc_start: 0.7038 (mt-10) cc_final: 0.6275 (mt-10) REVERT: UI 50 THR cc_start: 0.8009 (m) cc_final: 0.7668 (t) REVERT: UJ 38 LYS cc_start: 0.8587 (tttm) cc_final: 0.8344 (tttm) REVERT: UK 49 HIS cc_start: 0.7334 (m-70) cc_final: 0.6650 (m170) REVERT: UK 50 THR cc_start: 0.8629 (m) cc_final: 0.7618 (p) REVERT: UK 54 LYS cc_start: 0.8408 (tttt) cc_final: 0.7796 (ttmt) REVERT: UK 60 TYR cc_start: 0.8558 (t80) cc_final: 0.7879 (t80) REVERT: VA 40 GLU cc_start: 0.7671 (mt-10) cc_final: 0.7439 (mt-10) REVERT: VA 45 GLN cc_start: 0.9042 (tt0) cc_final: 0.8652 (tt0) REVERT: VA 50 THR cc_start: 0.8769 (m) cc_final: 0.8408 (p) REVERT: VA 54 LYS cc_start: 0.8920 (tttt) cc_final: 0.8238 (tttp) REVERT: VB 50 THR cc_start: 0.9274 (m) cc_final: 0.8950 (p) REVERT: VC 56 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7918 (ttm110) REVERT: VE 50 THR cc_start: 0.8578 (m) cc_final: 0.8064 (p) REVERT: VE 54 LYS cc_start: 0.8780 (tttt) cc_final: 0.8301 (ttmm) REVERT: VF 50 THR cc_start: 0.8954 (m) cc_final: 0.8642 (p) REVERT: VG 6 ASP cc_start: 0.8139 (OUTLIER) cc_final: 0.7931 (t0) REVERT: VG 38 LYS cc_start: 0.8486 (tttt) cc_final: 0.7821 (tttp) REVERT: VI 50 THR cc_start: 0.8299 (m) cc_final: 0.7995 (t) REVERT: VI 54 LYS cc_start: 0.8213 (tttt) cc_final: 0.7753 (ttpt) REVERT: VJ 10 ILE cc_start: 0.9302 (mt) cc_final: 0.9070 (mt) REVERT: VJ 69 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7784 (mm-30) REVERT: VK 48 GLU cc_start: 0.8523 (pm20) cc_final: 0.8209 (pm20) REVERT: VK 49 HIS cc_start: 0.7353 (m-70) cc_final: 0.7080 (m-70) REVERT: VK 54 LYS cc_start: 0.8430 (tttt) cc_final: 0.7860 (ttmt) REVERT: VK 60 TYR cc_start: 0.8548 (t80) cc_final: 0.8048 (t80) REVERT: VK 69 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8139 (mt-10) REVERT: WA 13 LEU cc_start: 0.8854 (mt) cc_final: 0.8639 (mp) REVERT: WA 45 GLN cc_start: 0.9020 (tt0) cc_final: 0.8631 (tt0) REVERT: WA 50 THR cc_start: 0.8843 (m) cc_final: 0.8174 (t) REVERT: WA 54 LYS cc_start: 0.8991 (tttt) cc_final: 0.8340 (tttp) REVERT: WB 50 THR cc_start: 0.9333 (m) cc_final: 0.8959 (p) REVERT: WB 54 LYS cc_start: 0.8805 (tttt) cc_final: 0.8519 (tttt) REVERT: WC 50 THR cc_start: 0.8797 (m) cc_final: 0.8211 (p) REVERT: WC 56 ARG cc_start: 0.8337 (mtt-85) cc_final: 0.7919 (mtt90) REVERT: WE 50 THR cc_start: 0.8734 (m) cc_final: 0.8325 (p) REVERT: WF 38 LYS cc_start: 0.8883 (tttt) cc_final: 0.8551 (tptm) REVERT: WF 50 THR cc_start: 0.9022 (m) cc_final: 0.8741 (p) REVERT: WG 38 LYS cc_start: 0.8346 (tttt) cc_final: 0.7850 (tttp) REVERT: WG 40 GLU cc_start: 0.6979 (mp0) cc_final: 0.6752 (mp0) REVERT: WI 38 LYS cc_start: 0.8643 (tttt) cc_final: 0.8303 (tptt) REVERT: WJ 60 TYR cc_start: 0.8604 (t80) cc_final: 0.8306 (t80) REVERT: WK 18 ASN cc_start: 0.7926 (t0) cc_final: 0.7517 (t0) REVERT: WK 48 GLU cc_start: 0.8526 (pm20) cc_final: 0.8282 (pm20) REVERT: WK 49 HIS cc_start: 0.7348 (m-70) cc_final: 0.7145 (m170) REVERT: WK 54 LYS cc_start: 0.8457 (tttt) cc_final: 0.7889 (ttmt) REVERT: WK 60 TYR cc_start: 0.8480 (t80) cc_final: 0.7893 (t80) REVERT: WK 69 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8096 (mt-10) REVERT: XA 13 LEU cc_start: 0.8785 (mt) cc_final: 0.8542 (mp) REVERT: XA 45 GLN cc_start: 0.9037 (tt0) cc_final: 0.8631 (tt0) REVERT: XA 50 THR cc_start: 0.8798 (m) cc_final: 0.8155 (t) REVERT: XA 54 LYS cc_start: 0.9006 (tttt) cc_final: 0.8330 (tttp) REVERT: XC 56 ARG cc_start: 0.8206 (mtt90) cc_final: 0.7942 (ttm110) REVERT: XD 54 LYS cc_start: 0.8665 (tttt) cc_final: 0.8350 (ttmt) REVERT: XE 50 THR cc_start: 0.8617 (m) cc_final: 0.8169 (p) REVERT: XE 54 LYS cc_start: 0.8902 (tttt) cc_final: 0.8520 (ttmm) REVERT: XF 50 THR cc_start: 0.8959 (m) cc_final: 0.8660 (p) REVERT: XG 40 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6478 (mt-10) REVERT: XG 54 LYS cc_start: 0.8630 (tttt) cc_final: 0.8387 (tttp) REVERT: XI 37 ASP cc_start: 0.8831 (p0) cc_final: 0.8426 (p0) REVERT: XI 40 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6522 (mt-10) REVERT: XI 50 THR cc_start: 0.8409 (m) cc_final: 0.8146 (t) REVERT: XJ 10 ILE cc_start: 0.9347 (mt) cc_final: 0.9106 (mt) REVERT: XJ 20 ILE cc_start: 0.9164 (mp) cc_final: 0.8834 (mt) REVERT: XJ 56 ARG cc_start: 0.8217 (ttm-80) cc_final: 0.7889 (mtp85) REVERT: XJ 69 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7942 (mm-30) REVERT: XK 18 ASN cc_start: 0.7936 (t0) cc_final: 0.7623 (t0) REVERT: XK 48 GLU cc_start: 0.8560 (pm20) cc_final: 0.8250 (pm20) REVERT: XK 49 HIS cc_start: 0.7296 (m-70) cc_final: 0.7018 (m-70) REVERT: XK 54 LYS cc_start: 0.8465 (tttt) cc_final: 0.7848 (ttmt) REVERT: XK 60 TYR cc_start: 0.8511 (t80) cc_final: 0.7996 (t80) REVERT: XK 69 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8426 (mt-10) outliers start: 660 outliers final: 528 residues processed: 3901 average time/residue: 0.8926 time to fit residues: 6077.9680 Evaluate side-chains 3861 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 3324 time to evaluate : 9.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AB residue 67 VAL Chi-restraints excluded: chain AC residue 13 LEU Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 49 HIS Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 13 LEU Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 67 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AH residue 53 ILE Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 56 ARG Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BB residue 67 VAL Chi-restraints excluded: chain BC residue 13 LEU Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 58 LYS Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 49 HIS Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 13 LEU Chi-restraints excluded: chain CC residue 15 ASP Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CF residue 13 LEU Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 60 TYR Chi-restraints excluded: chain CJ residue 8 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 50 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 13 LEU Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DB residue 67 VAL Chi-restraints excluded: chain DC residue 13 LEU Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 49 HIS Chi-restraints excluded: chain DC residue 50 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 8 VAL Chi-restraints excluded: chain DG residue 15 ASP Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 53 ILE Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DJ residue 8 VAL Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 56 ARG Chi-restraints excluded: chain DJ residue 68 ILE Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 13 LEU Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 13 LEU Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 50 THR Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EF residue 13 LEU Chi-restraints excluded: chain EH residue 53 ILE Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 13 LEU Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FB residue 67 VAL Chi-restraints excluded: chain FC residue 13 LEU Chi-restraints excluded: chain FC residue 49 HIS Chi-restraints excluded: chain FC residue 50 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 50 THR Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FI residue 60 TYR Chi-restraints excluded: chain FJ residue 8 VAL Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 13 LEU Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 13 LEU Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 13 LEU Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HD residue 8 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HF residue 8 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 49 HIS Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 13 LEU Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 13 LEU Chi-restraints excluded: chain IC residue 37 ASP Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IE residue 67 VAL Chi-restraints excluded: chain IF residue 13 LEU Chi-restraints excluded: chain IF residue 15 ASP Chi-restraints excluded: chain IG residue 8 VAL Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 8 VAL Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 13 LEU Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JE residue 67 VAL Chi-restraints excluded: chain JF residue 13 LEU Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JI residue 60 TYR Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JJ residue 68 ILE Chi-restraints excluded: chain JJ residue 69 GLU Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 13 LEU Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KB residue 67 VAL Chi-restraints excluded: chain KC residue 13 LEU Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KH residue 13 LEU Chi-restraints excluded: chain KH residue 53 ILE Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 60 TYR Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 13 LEU Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LC residue 49 HIS Chi-restraints excluded: chain LC residue 50 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LG residue 8 VAL Chi-restraints excluded: chain LG residue 18 ASN Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LI residue 60 TYR Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 13 LEU Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MD residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 60 TYR Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 56 ARG Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MJ residue 68 ILE Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 13 LEU Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NB residue 67 VAL Chi-restraints excluded: chain NC residue 13 LEU Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain ND residue 8 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 8 VAL Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NG residue 71 GLU Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NH residue 53 ILE Chi-restraints excluded: chain NH residue 67 VAL Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 13 LEU Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 13 LEU Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OG residue 58 LYS Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 60 TYR Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 13 LEU Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 14 GLU Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 56 ARG Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 13 LEU Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 45 GLN Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 13 LEU Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 47 THR Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 6 ASP Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 53 ILE Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QI residue 60 TYR Chi-restraints excluded: chain QJ residue 6 ASP Chi-restraints excluded: chain QJ residue 8 VAL Chi-restraints excluded: chain QJ residue 50 THR Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 13 LEU Chi-restraints excluded: chain QK residue 56 ARG Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 14 GLU Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 13 LEU Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 13 LEU Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SJ residue 8 VAL Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 13 LEU Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain SK residue 69 GLU Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 13 LEU Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TE residue 60 TYR Chi-restraints excluded: chain TF residue 8 VAL Chi-restraints excluded: chain TF residue 13 LEU Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 49 HIS Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 13 LEU Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UC residue 13 LEU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 13 LEU Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 37 ASP Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 13 LEU Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 13 LEU Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VE residue 67 VAL Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 6 ASP Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 53 ILE Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 13 LEU Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WD residue 8 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WG residue 58 LYS Chi-restraints excluded: chain WH residue 53 ILE Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 50 THR Chi-restraints excluded: chain WI residue 60 TYR Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 13 LEU Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 15 ASP Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XE residue 67 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 8 VAL Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XI residue 60 TYR Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 13 LEU Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 1.9990 chunk 902 optimal weight: 7.9990 chunk 623 optimal weight: 2.9990 chunk 132 optimal weight: 10.0000 chunk 573 optimal weight: 8.9990 chunk 806 optimal weight: 8.9990 chunk 1205 optimal weight: 8.9990 chunk 1275 optimal weight: 6.9990 chunk 629 optimal weight: 0.9990 chunk 1142 optimal weight: 4.9990 chunk 343 optimal weight: 1.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AF 49 HIS AH 62 GLN BC 62 GLN BF 49 HIS BH 62 GLN CA 62 GLN CD 45 GLN CF 49 HIS DC 49 HIS DD 45 GLN DF 49 HIS EF 49 HIS EI 62 GLN FC 49 HIS FF 49 HIS GF 49 HIS HF 49 HIS IF 49 HIS IH 62 GLN JD 45 GLN JF 49 HIS JI 62 GLN KF 49 HIS KK 62 GLN LC 49 HIS LF 49 HIS MF 49 HIS MK 62 GLN NK 62 GLN OA 62 GLN OF 49 HIS PA 62 GLN PE 62 GLN PF 49 HIS QE 62 GLN QF 49 HIS RD 45 GLN RF 49 HIS SF 49 HIS SK 18 ASN TA 62 GLN TF 49 HIS UF 49 HIS VD 45 GLN VF 49 HIS WD 45 GLN WF 49 HIS XA 62 GLN XF 49 HIS Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8011 moved from start: 0.4879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 110880 Z= 0.223 Angle : 0.494 5.150 148896 Z= 0.274 Chirality : 0.050 0.144 18216 Planarity : 0.002 0.020 18744 Dihedral : 4.046 16.778 14520 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.24 % Favored : 99.76 % Rotamer: Outliers : 4.62 % Allowed : 25.74 % Favored : 69.64 % 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: -1.28 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.55 (0.05), residues: 8712 loop : -1.17 (0.07), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISLF 49 PHE 0.021 0.002 PHEHH 7 TYR 0.022 0.003 TYRBC 60 ARG 0.006 0.001 ARGMI 56 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4228 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 561 poor density : 3667 time to evaluate : 9.295 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: AA 13 LEU cc_start: 0.8750 (mt) cc_final: 0.8542 (mp) REVERT: AA 45 GLN cc_start: 0.8980 (tt0) cc_final: 0.8600 (tt0) REVERT: AA 50 THR cc_start: 0.8569 (m) cc_final: 0.7942 (t) REVERT: AA 54 LYS cc_start: 0.8915 (tttt) cc_final: 0.8464 (tttm) REVERT: AB 14 GLU cc_start: 0.7930 (tp30) cc_final: 0.7723 (tp30) REVERT: AB 50 THR cc_start: 0.9192 (m) cc_final: 0.8860 (p) REVERT: AC 56 ARG cc_start: 0.8221 (mtt90) cc_final: 0.7975 (ttm110) REVERT: AE 50 THR cc_start: 0.8862 (m) cc_final: 0.8368 (p) REVERT: AF 50 THR cc_start: 0.8927 (m) cc_final: 0.8633 (p) REVERT: AG 37 ASP cc_start: 0.8681 (p0) cc_final: 0.6725 (p0) REVERT: AG 40 GLU cc_start: 0.6474 (mp0) cc_final: 0.5577 (mp0) REVERT: AI 50 THR cc_start: 0.8148 (m) cc_final: 0.7855 (t) REVERT: AK 18 ASN cc_start: 0.7715 (t0) cc_final: 0.7342 (t0) REVERT: AK 54 LYS cc_start: 0.8457 (tttt) cc_final: 0.7952 (ttmt) REVERT: AK 60 TYR cc_start: 0.8460 (t80) cc_final: 0.7852 (t80) REVERT: AK 69 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8156 (mt-10) REVERT: BA 45 GLN cc_start: 0.8993 (tt0) cc_final: 0.8567 (tt0) REVERT: BA 50 THR cc_start: 0.8592 (m) cc_final: 0.8061 (t) REVERT: BA 54 LYS cc_start: 0.8813 (tttt) cc_final: 0.8312 (tttp) REVERT: BB 50 THR cc_start: 0.9289 (m) cc_final: 0.9031 (p) REVERT: BC 56 ARG cc_start: 0.8170 (mtt90) cc_final: 0.7941 (ttm110) REVERT: BD 38 LYS cc_start: 0.8364 (tttp) cc_final: 0.8118 (tptt) REVERT: BD 56 ARG cc_start: 0.8190 (mtt90) cc_final: 0.7698 (mtp-110) REVERT: BE 50 THR cc_start: 0.8643 (m) cc_final: 0.8129 (p) REVERT: BE 56 ARG cc_start: 0.8467 (mtt90) cc_final: 0.8075 (mtt90) REVERT: BF 14 GLU cc_start: 0.7477 (tp30) cc_final: 0.7214 (tp30) REVERT: BF 40 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7364 (mt-10) REVERT: BF 50 THR cc_start: 0.8857 (m) cc_final: 0.8558 (p) REVERT: BI 38 LYS cc_start: 0.8740 (tttt) cc_final: 0.8289 (tptt) REVERT: BI 40 GLU cc_start: 0.6971 (mt-10) cc_final: 0.5211 (mt-10) REVERT: BI 50 THR cc_start: 0.8133 (m) cc_final: 0.7826 (t) REVERT: BJ 60 TYR cc_start: 0.8290 (t80) cc_final: 0.7747 (t80) REVERT: BK 18 ASN cc_start: 0.8029 (t0) cc_final: 0.7629 (t0) REVERT: BK 54 LYS cc_start: 0.8364 (tttt) cc_final: 0.7708 (ttmt) REVERT: BK 69 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8170 (mt-10) REVERT: CA 45 GLN cc_start: 0.9009 (tt0) cc_final: 0.8629 (tt0) REVERT: CA 50 THR cc_start: 0.8618 (m) cc_final: 0.8057 (t) REVERT: CA 54 LYS cc_start: 0.8988 (tttt) cc_final: 0.8468 (tttp) REVERT: CB 50 THR cc_start: 0.9051 (m) cc_final: 0.8744 (p) REVERT: CC 40 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7579 (mt-10) REVERT: CC 56 ARG cc_start: 0.8194 (mtt90) cc_final: 0.7925 (ttm110) REVERT: CD 40 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8185 (tt0) REVERT: CE 40 GLU cc_start: 0.8326 (mt-10) cc_final: 0.7895 (mt-10) REVERT: CE 50 THR cc_start: 0.8790 (m) cc_final: 0.8245 (p) REVERT: CF 50 THR cc_start: 0.8879 (m) cc_final: 0.8583 (p) REVERT: CG 13 LEU cc_start: 0.9046 (mt) cc_final: 0.8731 (mp) REVERT: CG 49 HIS cc_start: 0.6359 (m-70) cc_final: 0.6116 (m170) REVERT: CI 50 THR cc_start: 0.8088 (m) cc_final: 0.7835 (t) REVERT: CJ 60 TYR cc_start: 0.8492 (t80) cc_final: 0.8151 (t80) REVERT: CK 19 VAL cc_start: 0.7865 (t) cc_final: 0.7587 (m) REVERT: CK 48 GLU cc_start: 0.8052 (pm20) cc_final: 0.7458 (pm20) REVERT: CK 49 HIS cc_start: 0.7118 (m-70) cc_final: 0.6686 (m170) REVERT: CK 50 THR cc_start: 0.8639 (m) cc_final: 0.7597 (p) REVERT: CK 54 LYS cc_start: 0.8450 (tttt) cc_final: 0.7918 (ttmt) REVERT: CK 60 TYR cc_start: 0.8517 (t80) cc_final: 0.7977 (t80) REVERT: CK 69 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8451 (mt-10) REVERT: DA 45 GLN cc_start: 0.8956 (tt0) cc_final: 0.8600 (tt0) REVERT: DA 50 THR cc_start: 0.8651 (m) cc_final: 0.8127 (t) REVERT: DA 54 LYS cc_start: 0.8961 (tttt) cc_final: 0.8412 (tttp) REVERT: DC 56 ARG cc_start: 0.8231 (mtt90) cc_final: 0.7942 (ttm110) REVERT: DE 50 THR cc_start: 0.8399 (m) cc_final: 0.8015 (p) REVERT: DE 54 LYS cc_start: 0.8755 (tttt) cc_final: 0.8129 (ttmt) REVERT: DF 50 THR cc_start: 0.8842 (m) cc_final: 0.8521 (p) REVERT: DG 38 LYS cc_start: 0.8205 (tttt) cc_final: 0.7996 (tttp) REVERT: DG 49 HIS cc_start: 0.7326 (m-70) cc_final: 0.6943 (m170) REVERT: DG 50 THR cc_start: 0.8004 (m) cc_final: 0.7511 (p) REVERT: DH 38 LYS cc_start: 0.9031 (tptm) cc_final: 0.8710 (tptp) REVERT: DI 38 LYS cc_start: 0.8739 (tttt) cc_final: 0.8323 (tptt) REVERT: DI 50 THR cc_start: 0.8347 (m) cc_final: 0.8078 (t) REVERT: DJ 60 TYR cc_start: 0.8351 (t80) cc_final: 0.7787 (t80) REVERT: DK 18 ASN cc_start: 0.7893 (t0) cc_final: 0.7477 (t0) REVERT: DK 19 VAL cc_start: 0.8186 (t) cc_final: 0.7794 (m) REVERT: DK 54 LYS cc_start: 0.8433 (tttt) cc_final: 0.7810 (ttmt) REVERT: DK 56 ARG cc_start: 0.8633 (mtt90) cc_final: 0.8366 (mtt90) REVERT: DK 60 TYR cc_start: 0.8549 (t80) cc_final: 0.8009 (t80) REVERT: DK 69 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8158 (mt-10) REVERT: EA 45 GLN cc_start: 0.8951 (tt0) cc_final: 0.8571 (tt0) REVERT: EA 50 THR cc_start: 0.8554 (m) cc_final: 0.8040 (t) REVERT: EA 54 LYS cc_start: 0.8980 (tttt) cc_final: 0.8419 (tttp) REVERT: EB 50 THR cc_start: 0.9236 (m) cc_final: 0.8916 (p) REVERT: EC 56 ARG cc_start: 0.8274 (mtt90) cc_final: 0.7993 (ttm110) REVERT: EE 40 GLU cc_start: 0.8296 (mt-10) cc_final: 0.7823 (mt-10) REVERT: EE 50 THR cc_start: 0.8849 (m) cc_final: 0.8221 (p) REVERT: EE 54 LYS cc_start: 0.8716 (tttt) cc_final: 0.8422 (ttmt) REVERT: EE 68 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8410 (pt) REVERT: EF 38 LYS cc_start: 0.8978 (tttt) cc_final: 0.8420 (tptm) REVERT: EF 50 THR cc_start: 0.8851 (m) cc_final: 0.8536 (p) REVERT: EG 49 HIS cc_start: 0.7257 (m-70) cc_final: 0.6895 (m170) REVERT: EG 50 THR cc_start: 0.7970 (m) cc_final: 0.7528 (p) REVERT: EI 14 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8143 (mm-30) REVERT: EI 38 LYS cc_start: 0.8608 (tttt) cc_final: 0.8199 (tptt) REVERT: EI 40 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6735 (mt-10) REVERT: EI 50 THR cc_start: 0.8045 (m) cc_final: 0.7795 (t) REVERT: EJ 60 TYR cc_start: 0.8489 (t80) cc_final: 0.8254 (t80) REVERT: EK 18 ASN cc_start: 0.8114 (t0) cc_final: 0.7632 (t0) REVERT: EK 48 GLU cc_start: 0.8104 (pm20) cc_final: 0.7534 (pm20) REVERT: EK 50 THR cc_start: 0.8491 (m) cc_final: 0.7556 (p) REVERT: EK 54 LYS cc_start: 0.8415 (tttt) cc_final: 0.7816 (ttmt) REVERT: EK 69 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8202 (mt-10) REVERT: FA 45 GLN cc_start: 0.8975 (tt0) cc_final: 0.8583 (tt0) REVERT: FA 50 THR cc_start: 0.8580 (m) cc_final: 0.8003 (t) REVERT: FA 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8501 (tttp) REVERT: FC 56 ARG cc_start: 0.8253 (mtt90) cc_final: 0.7943 (ttm110) REVERT: FD 38 LYS cc_start: 0.8346 (tttp) cc_final: 0.8144 (tptt) REVERT: FD 71 GLU cc_start: 0.7080 (mm-30) cc_final: 0.6857 (mm-30) REVERT: FE 50 THR cc_start: 0.8741 (m) cc_final: 0.8178 (p) REVERT: FE 54 LYS cc_start: 0.8850 (tttt) cc_final: 0.8189 (ttmm) REVERT: FF 38 LYS cc_start: 0.8710 (tttt) cc_final: 0.8505 (ttmm) REVERT: FF 50 THR cc_start: 0.8842 (m) cc_final: 0.8564 (p) REVERT: FI 37 ASP cc_start: 0.8636 (p0) cc_final: 0.7669 (p0) REVERT: FI 50 THR cc_start: 0.8335 (m) cc_final: 0.8091 (t) REVERT: FJ 56 ARG cc_start: 0.8322 (ttm-80) cc_final: 0.7862 (mtp85) REVERT: FK 48 GLU cc_start: 0.7972 (pm20) cc_final: 0.7395 (pm20) REVERT: FK 50 THR cc_start: 0.8580 (m) cc_final: 0.7591 (p) REVERT: FK 54 LYS cc_start: 0.8396 (tttt) cc_final: 0.7763 (ttmt) REVERT: FK 60 TYR cc_start: 0.8289 (t80) cc_final: 0.7710 (t80) REVERT: FK 69 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8210 (mt-10) REVERT: GA 45 GLN cc_start: 0.8996 (tt0) cc_final: 0.8554 (tt0) REVERT: GA 50 THR cc_start: 0.8548 (m) cc_final: 0.8024 (t) REVERT: GA 54 LYS cc_start: 0.8853 (tttt) cc_final: 0.8368 (tttp) REVERT: GB 50 THR cc_start: 0.9160 (m) cc_final: 0.8882 (p) REVERT: GC 56 ARG cc_start: 0.8190 (mtt90) cc_final: 0.7957 (ttm110) REVERT: GE 50 THR cc_start: 0.8804 (m) cc_final: 0.8460 (p) REVERT: GE 54 LYS cc_start: 0.8520 (tttt) cc_final: 0.8309 (ttmm) REVERT: GF 38 LYS cc_start: 0.8734 (tttm) cc_final: 0.8507 (tptm) REVERT: GF 40 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7268 (mt-10) REVERT: GF 50 THR cc_start: 0.8967 (m) cc_final: 0.8676 (p) REVERT: GG 14 GLU cc_start: 0.7771 (pp20) cc_final: 0.7197 (pt0) REVERT: GH 71 GLU cc_start: 0.6443 (tp30) cc_final: 0.6208 (tp30) REVERT: GI 37 ASP cc_start: 0.7467 (m-30) cc_final: 0.7086 (m-30) REVERT: GI 38 LYS cc_start: 0.8582 (tttt) cc_final: 0.8264 (tptt) REVERT: GI 40 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6612 (mt-10) REVERT: GI 50 THR cc_start: 0.7994 (m) cc_final: 0.7730 (t) REVERT: GJ 60 TYR cc_start: 0.8569 (t80) cc_final: 0.8334 (t80) REVERT: GK 18 ASN cc_start: 0.7997 (t0) cc_final: 0.7530 (t0) REVERT: GK 19 VAL cc_start: 0.8093 (t) cc_final: 0.7878 (m) REVERT: GK 54 LYS cc_start: 0.8372 (tttt) cc_final: 0.7673 (ttmt) REVERT: GK 69 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8230 (mt-10) REVERT: HA 45 GLN cc_start: 0.8989 (tt0) cc_final: 0.8548 (tt0) REVERT: HA 50 THR cc_start: 0.8597 (m) cc_final: 0.8081 (t) REVERT: HA 54 LYS cc_start: 0.9012 (tttt) cc_final: 0.8475 (tttp) REVERT: HB 50 THR cc_start: 0.9084 (m) cc_final: 0.8762 (p) REVERT: HC 56 ARG cc_start: 0.8206 (mtt90) cc_final: 0.7975 (ttm110) REVERT: HD 38 LYS cc_start: 0.8270 (tttp) cc_final: 0.8050 (tptt) REVERT: HE 50 THR cc_start: 0.8953 (m) cc_final: 0.8477 (p) REVERT: HF 50 THR cc_start: 0.8868 (m) cc_final: 0.8553 (p) REVERT: HI 37 ASP cc_start: 0.7357 (m-30) cc_final: 0.6597 (m-30) REVERT: HI 38 LYS cc_start: 0.8584 (tttt) cc_final: 0.8182 (tptt) REVERT: HI 40 GLU cc_start: 0.7260 (mt-10) cc_final: 0.6586 (mt-10) REVERT: HI 50 THR cc_start: 0.8124 (m) cc_final: 0.7795 (t) REVERT: HJ 60 TYR cc_start: 0.8555 (t80) cc_final: 0.7631 (t80) REVERT: HK 18 ASN cc_start: 0.7778 (t0) cc_final: 0.7468 (t0) REVERT: HK 19 VAL cc_start: 0.8103 (t) cc_final: 0.7788 (m) REVERT: HK 49 HIS cc_start: 0.7239 (m-70) cc_final: 0.6796 (m170) REVERT: HK 54 LYS cc_start: 0.8435 (tttt) cc_final: 0.7802 (ttmt) REVERT: HK 60 TYR cc_start: 0.8351 (t80) cc_final: 0.8068 (t80) REVERT: HK 69 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8168 (mt-10) REVERT: IA 13 LEU cc_start: 0.8135 (mp) cc_final: 0.7657 (mt) REVERT: IA 45 GLN cc_start: 0.8993 (tt0) cc_final: 0.8615 (tt0) REVERT: IA 50 THR cc_start: 0.8640 (m) cc_final: 0.8085 (t) REVERT: IA 54 LYS cc_start: 0.8991 (tttt) cc_final: 0.8534 (tttp) REVERT: IA 71 GLU cc_start: 0.7128 (mm-30) cc_final: 0.6902 (mm-30) REVERT: IB 49 HIS cc_start: 0.6330 (m90) cc_final: 0.5756 (m170) REVERT: IB 50 THR cc_start: 0.9187 (m) cc_final: 0.8830 (p) REVERT: IC 56 ARG cc_start: 0.8300 (mtt-85) cc_final: 0.7975 (ttm110) REVERT: ID 38 LYS cc_start: 0.8354 (tttp) cc_final: 0.8082 (tptt) REVERT: IE 50 THR cc_start: 0.8756 (m) cc_final: 0.8182 (p) REVERT: IE 54 LYS cc_start: 0.8801 (tttt) cc_final: 0.8153 (ttmm) REVERT: IF 38 LYS cc_start: 0.8799 (tttm) cc_final: 0.8504 (tptm) REVERT: IF 50 THR cc_start: 0.8906 (m) cc_final: 0.8592 (p) REVERT: IG 14 GLU cc_start: 0.7625 (pp20) cc_final: 0.7171 (pt0) REVERT: II 38 LYS cc_start: 0.8717 (tttt) cc_final: 0.8290 (tptt) REVERT: II 50 THR cc_start: 0.8246 (m) cc_final: 0.8018 (t) REVERT: IJ 20 ILE cc_start: 0.9062 (mp) cc_final: 0.8785 (mt) REVERT: IJ 60 TYR cc_start: 0.8468 (t80) cc_final: 0.8236 (t80) REVERT: IK 18 ASN cc_start: 0.8061 (t0) cc_final: 0.7670 (t0) REVERT: IK 19 VAL cc_start: 0.8123 (t) cc_final: 0.7842 (m) REVERT: IK 54 LYS cc_start: 0.8358 (tttt) cc_final: 0.7669 (ttmt) REVERT: IK 69 GLU cc_start: 0.8488 (mt-10) cc_final: 0.8227 (mt-10) REVERT: JA 13 LEU cc_start: 0.8784 (mt) cc_final: 0.8581 (mp) REVERT: JA 45 GLN cc_start: 0.9014 (tt0) cc_final: 0.8677 (tt0) REVERT: JA 50 THR cc_start: 0.8484 (m) cc_final: 0.7874 (t) REVERT: JA 54 LYS cc_start: 0.8977 (tttt) cc_final: 0.8410 (tttp) REVERT: JB 50 THR cc_start: 0.9025 (m) cc_final: 0.8683 (p) REVERT: JC 50 THR cc_start: 0.8739 (m) cc_final: 0.8417 (p) REVERT: JC 56 ARG cc_start: 0.8254 (mtt90) cc_final: 0.7985 (ttm110) REVERT: JD 56 ARG cc_start: 0.8126 (mtt90) cc_final: 0.7469 (mtp-110) REVERT: JE 50 THR cc_start: 0.8726 (m) cc_final: 0.8142 (p) REVERT: JE 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8591 (ttmt) REVERT: JF 50 THR cc_start: 0.8897 (m) cc_final: 0.8606 (p) REVERT: JI 40 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6952 (mt-10) REVERT: JI 50 THR cc_start: 0.8397 (m) cc_final: 0.8157 (t) REVERT: JJ 50 THR cc_start: 0.8200 (m) cc_final: 0.7597 (t) REVERT: JJ 60 TYR cc_start: 0.8469 (t80) cc_final: 0.8061 (t80) REVERT: JK 19 VAL cc_start: 0.8050 (t) cc_final: 0.7725 (m) REVERT: JK 48 GLU cc_start: 0.8233 (pm20) cc_final: 0.7619 (pm20) REVERT: JK 50 THR cc_start: 0.8573 (m) cc_final: 0.7568 (p) REVERT: JK 54 LYS cc_start: 0.8481 (tttt) cc_final: 0.7874 (ttmt) REVERT: JK 60 TYR cc_start: 0.8478 (t80) cc_final: 0.7962 (t80) REVERT: JK 69 GLU cc_start: 0.8455 (mt-10) cc_final: 0.8159 (mt-10) REVERT: KA 45 GLN cc_start: 0.8961 (tt0) cc_final: 0.8603 (tt0) REVERT: KA 50 THR cc_start: 0.8630 (m) cc_final: 0.8090 (t) REVERT: KA 54 LYS cc_start: 0.9000 (tttt) cc_final: 0.8530 (tttp) REVERT: KB 50 THR cc_start: 0.9210 (m) cc_final: 0.8881 (p) REVERT: KC 56 ARG cc_start: 0.8250 (mtt90) cc_final: 0.7967 (ttm110) REVERT: KE 13 LEU cc_start: 0.8605 (mt) cc_final: 0.8388 (mt) REVERT: KE 40 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8239 (mt-10) REVERT: KE 50 THR cc_start: 0.8557 (m) cc_final: 0.8265 (p) REVERT: KE 56 ARG cc_start: 0.8484 (mtt90) cc_final: 0.8218 (ttm-80) REVERT: KE 68 ILE cc_start: 0.8955 (OUTLIER) cc_final: 0.8544 (pt) REVERT: KF 40 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7367 (mt-10) REVERT: KF 50 THR cc_start: 0.8874 (m) cc_final: 0.8573 (p) REVERT: KG 37 ASP cc_start: 0.7644 (m-30) cc_final: 0.7220 (p0) REVERT: KG 50 THR cc_start: 0.7942 (m) cc_final: 0.7438 (p) REVERT: KI 50 THR cc_start: 0.8248 (m) cc_final: 0.7974 (t) REVERT: KI 54 LYS cc_start: 0.8073 (tttt) cc_final: 0.7585 (ttmt) REVERT: KJ 10 ILE cc_start: 0.9310 (mt) cc_final: 0.9084 (mt) REVERT: KJ 20 ILE cc_start: 0.9103 (mp) cc_final: 0.8815 (mt) REVERT: KJ 37 ASP cc_start: 0.8572 (p0) cc_final: 0.8353 (p0) REVERT: KK 18 ASN cc_start: 0.7795 (t0) cc_final: 0.7581 (t0) REVERT: KK 48 GLU cc_start: 0.8046 (pm20) cc_final: 0.7416 (pm20) REVERT: KK 50 THR cc_start: 0.8565 (m) cc_final: 0.7562 (p) REVERT: KK 54 LYS cc_start: 0.8385 (tttt) cc_final: 0.7756 (ttmt) REVERT: KK 60 TYR cc_start: 0.8403 (t80) cc_final: 0.7838 (t80) REVERT: KK 69 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8180 (mt-10) REVERT: LA 45 GLN cc_start: 0.8988 (tt0) cc_final: 0.8637 (tt0) REVERT: LA 50 THR cc_start: 0.8583 (m) cc_final: 0.8036 (t) REVERT: LA 54 LYS cc_start: 0.8951 (tttt) cc_final: 0.8395 (tttp) REVERT: LB 49 HIS cc_start: 0.5769 (m90) cc_final: 0.5483 (m170) REVERT: LB 50 THR cc_start: 0.9175 (m) cc_final: 0.8828 (p) REVERT: LC 56 ARG cc_start: 0.8219 (mtt90) cc_final: 0.7897 (ttm110) REVERT: LD 56 ARG cc_start: 0.8388 (mtt90) cc_final: 0.8098 (mtp-110) REVERT: LE 50 THR cc_start: 0.8792 (m) cc_final: 0.8250 (p) REVERT: LF 50 THR cc_start: 0.8870 (m) cc_final: 0.8552 (p) REVERT: LG 40 GLU cc_start: 0.6866 (mp0) cc_final: 0.6627 (mp0) REVERT: LI 38 LYS cc_start: 0.8766 (tttt) cc_final: 0.8302 (tptt) REVERT: LI 50 THR cc_start: 0.8317 (m) cc_final: 0.8027 (t) REVERT: LJ 10 ILE cc_start: 0.9353 (mt) cc_final: 0.9131 (mp) REVERT: LJ 37 ASP cc_start: 0.8423 (p0) cc_final: 0.8167 (p0) REVERT: LJ 60 TYR cc_start: 0.8372 (t80) cc_final: 0.7749 (t80) REVERT: LJ 69 GLU cc_start: 0.8015 (tp30) cc_final: 0.7758 (tp30) REVERT: LK 18 ASN cc_start: 0.7946 (t0) cc_final: 0.7618 (t0) REVERT: LK 19 VAL cc_start: 0.8076 (t) cc_final: 0.7751 (m) REVERT: LK 54 LYS cc_start: 0.8560 (tttt) cc_final: 0.7947 (ttmt) REVERT: LK 60 TYR cc_start: 0.8457 (t80) cc_final: 0.7875 (t80) REVERT: LK 69 GLU cc_start: 0.8487 (mt-10) cc_final: 0.8178 (mt-10) REVERT: MA 45 GLN cc_start: 0.8975 (tt0) cc_final: 0.8597 (tt0) REVERT: MA 50 THR cc_start: 0.8576 (m) cc_final: 0.8029 (t) REVERT: MA 54 LYS cc_start: 0.8985 (tttt) cc_final: 0.8493 (tttp) REVERT: MC 40 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7495 (mt-10) REVERT: MC 56 ARG cc_start: 0.8237 (mtt90) cc_final: 0.7992 (ttm110) REVERT: ME 48 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7399 (mm-30) REVERT: ME 50 THR cc_start: 0.8790 (m) cc_final: 0.8220 (p) REVERT: ME 56 ARG cc_start: 0.8515 (mtt90) cc_final: 0.8058 (mtt90) REVERT: MF 50 THR cc_start: 0.8871 (m) cc_final: 0.8561 (p) REVERT: MI 37 ASP cc_start: 0.7673 (m-30) cc_final: 0.7248 (m-30) REVERT: MI 38 LYS cc_start: 0.8567 (tttt) cc_final: 0.8249 (tptt) REVERT: MI 40 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6806 (mt-10) REVERT: MI 50 THR cc_start: 0.8049 (m) cc_final: 0.7787 (t) REVERT: MI 54 LYS cc_start: 0.8103 (tttt) cc_final: 0.7673 (ttpt) REVERT: MJ 56 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.8107 (mtp85) REVERT: MJ 69 GLU cc_start: 0.8066 (tp30) cc_final: 0.7862 (mm-30) REVERT: MK 18 ASN cc_start: 0.8116 (t0) cc_final: 0.7761 (t0) REVERT: MK 48 GLU cc_start: 0.8034 (pm20) cc_final: 0.7442 (pm20) REVERT: MK 50 THR cc_start: 0.8581 (m) cc_final: 0.7614 (p) REVERT: MK 54 LYS cc_start: 0.8462 (tttt) cc_final: 0.7766 (ttmt) REVERT: MK 60 TYR cc_start: 0.8256 (t80) cc_final: 0.7831 (t80) REVERT: NA 45 GLN cc_start: 0.8979 (tt0) cc_final: 0.8569 (tt0) REVERT: NA 50 THR cc_start: 0.8577 (m) cc_final: 0.8064 (t) REVERT: NA 54 LYS cc_start: 0.9004 (tttt) cc_final: 0.8481 (tttp) REVERT: NC 56 ARG cc_start: 0.8194 (mtt90) cc_final: 0.7987 (ttm110) REVERT: ND 38 LYS cc_start: 0.8795 (tptt) cc_final: 0.8028 (tttm) REVERT: NE 40 GLU cc_start: 0.8332 (mt-10) cc_final: 0.7917 (mt-10) REVERT: NE 50 THR cc_start: 0.8790 (m) cc_final: 0.8241 (p) REVERT: NE 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.8195 (ttmm) REVERT: NF 50 THR cc_start: 0.8921 (m) cc_final: 0.8603 (p) REVERT: NG 37 ASP cc_start: 0.8649 (p0) cc_final: 0.6798 (p0) REVERT: NG 40 GLU cc_start: 0.6652 (mp0) cc_final: 0.5737 (mp0) REVERT: NG 71 GLU cc_start: 0.7568 (mp0) cc_final: 0.7184 (mp0) REVERT: NH 40 GLU cc_start: 0.8435 (mt-10) cc_final: 0.7988 (mt-10) REVERT: NI 37 ASP cc_start: 0.7389 (m-30) cc_final: 0.6760 (m-30) REVERT: NI 38 LYS cc_start: 0.8599 (tttt) cc_final: 0.8222 (tptt) REVERT: NI 40 GLU cc_start: 0.6977 (mt-10) cc_final: 0.6288 (mt-10) REVERT: NI 50 THR cc_start: 0.8112 (m) cc_final: 0.7782 (t) REVERT: NJ 60 TYR cc_start: 0.8363 (t80) cc_final: 0.7955 (t80) REVERT: NJ 69 GLU cc_start: 0.8331 (tp30) cc_final: 0.8120 (tp30) REVERT: NK 18 ASN cc_start: 0.7743 (t0) cc_final: 0.7360 (t0) REVERT: NK 49 HIS cc_start: 0.7148 (m-70) cc_final: 0.6699 (m170) REVERT: NK 54 LYS cc_start: 0.8478 (tttt) cc_final: 0.7902 (ttmt) REVERT: NK 60 TYR cc_start: 0.8472 (t80) cc_final: 0.8095 (t80) REVERT: NK 69 GLU cc_start: 0.8699 (mt-10) cc_final: 0.8418 (mt-10) REVERT: OA 45 GLN cc_start: 0.8986 (tt0) cc_final: 0.8596 (tt0) REVERT: OA 50 THR cc_start: 0.8512 (m) cc_final: 0.7903 (t) REVERT: OA 54 LYS cc_start: 0.8848 (tttt) cc_final: 0.8382 (tttm) REVERT: OB 50 THR cc_start: 0.9179 (m) cc_final: 0.8855 (p) REVERT: OC 56 ARG cc_start: 0.8265 (mtt90) cc_final: 0.7978 (ttm110) REVERT: OD 38 LYS cc_start: 0.8562 (tttp) cc_final: 0.8212 (tptt) REVERT: OE 13 LEU cc_start: 0.8571 (mt) cc_final: 0.8324 (mp) REVERT: OE 50 THR cc_start: 0.8667 (m) cc_final: 0.8275 (p) REVERT: OE 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8501 (ttmm) REVERT: OF 38 LYS cc_start: 0.8764 (tttm) cc_final: 0.8461 (tptm) REVERT: OF 50 THR cc_start: 0.8907 (m) cc_final: 0.8617 (p) REVERT: OG 14 GLU cc_start: 0.7587 (pp20) cc_final: 0.6937 (pt0) REVERT: OG 37 ASP cc_start: 0.8573 (OUTLIER) cc_final: 0.6675 (p0) REVERT: OG 40 GLU cc_start: 0.6677 (mp0) cc_final: 0.5595 (mp0) REVERT: OI 14 GLU cc_start: 0.8335 (mm-30) cc_final: 0.8106 (mm-30) REVERT: OI 50 THR cc_start: 0.8407 (m) cc_final: 0.8131 (t) REVERT: OJ 10 ILE cc_start: 0.9275 (mt) cc_final: 0.9064 (mt) REVERT: OJ 60 TYR cc_start: 0.8351 (t80) cc_final: 0.8062 (t80) REVERT: OK 18 ASN cc_start: 0.8036 (t0) cc_final: 0.7512 (t0) REVERT: OK 48 GLU cc_start: 0.8499 (pm20) cc_final: 0.8213 (pm20) REVERT: OK 49 HIS cc_start: 0.7319 (m-70) cc_final: 0.6932 (m-70) REVERT: OK 54 LYS cc_start: 0.8371 (tttt) cc_final: 0.7722 (ttmt) REVERT: OK 60 TYR cc_start: 0.8505 (t80) cc_final: 0.7900 (t80) REVERT: OK 69 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8126 (mt-10) REVERT: PA 45 GLN cc_start: 0.9006 (tt0) cc_final: 0.8660 (tt0) REVERT: PA 50 THR cc_start: 0.8617 (m) cc_final: 0.7965 (t) REVERT: PA 54 LYS cc_start: 0.8995 (tttt) cc_final: 0.8518 (tttm) REVERT: PB 50 THR cc_start: 0.9195 (m) cc_final: 0.8824 (p) REVERT: PC 38 LYS cc_start: 0.8829 (tmtt) cc_final: 0.8589 (tttt) REVERT: PC 48 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7332 (tm-30) REVERT: PC 50 THR cc_start: 0.8910 (m) cc_final: 0.8442 (p) REVERT: PC 56 ARG cc_start: 0.8254 (mtt90) cc_final: 0.7931 (ttm110) REVERT: PE 40 GLU cc_start: 0.8241 (mt-10) cc_final: 0.7751 (mt-10) REVERT: PE 50 THR cc_start: 0.8660 (m) cc_final: 0.8163 (p) REVERT: PF 50 THR cc_start: 0.8878 (m) cc_final: 0.8588 (p) REVERT: PH 50 THR cc_start: 0.8850 (m) cc_final: 0.8595 (t) REVERT: PI 38 LYS cc_start: 0.8592 (tttt) cc_final: 0.8291 (tptt) REVERT: PI 40 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7153 (mt-10) REVERT: PI 50 THR cc_start: 0.8164 (m) cc_final: 0.7842 (t) REVERT: PJ 60 TYR cc_start: 0.8471 (t80) cc_final: 0.8220 (t80) REVERT: PK 18 ASN cc_start: 0.7924 (t0) cc_final: 0.7455 (t0) REVERT: PK 54 LYS cc_start: 0.8375 (tttt) cc_final: 0.7767 (ttmt) REVERT: PK 60 TYR cc_start: 0.8433 (t80) cc_final: 0.7943 (t80) REVERT: PK 69 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8228 (mt-10) REVERT: QA 37 ASP cc_start: 0.8411 (p0) cc_final: 0.8195 (p0) REVERT: QA 54 LYS cc_start: 0.8936 (tttt) cc_final: 0.8388 (tttp) REVERT: QB 50 THR cc_start: 0.9214 (m) cc_final: 0.8873 (p) REVERT: QC 56 ARG cc_start: 0.8218 (mtt90) cc_final: 0.7963 (ttm110) REVERT: QD 38 LYS cc_start: 0.8549 (tttp) cc_final: 0.8120 (tptt) REVERT: QE 54 LYS cc_start: 0.8682 (tttt) cc_final: 0.8174 (ttmm) REVERT: QE 56 ARG cc_start: 0.8623 (mtt90) cc_final: 0.8379 (ttm-80) REVERT: QE 60 TYR cc_start: 0.7719 (t80) cc_final: 0.7515 (t80) REVERT: QF 50 THR cc_start: 0.8784 (m) cc_final: 0.8468 (p) REVERT: QG 50 THR cc_start: 0.7913 (m) cc_final: 0.7424 (p) REVERT: QH 58 LYS cc_start: 0.8786 (tttp) cc_final: 0.8342 (tppt) REVERT: QI 50 THR cc_start: 0.8218 (m) cc_final: 0.7963 (t) REVERT: QI 54 LYS cc_start: 0.8039 (tttt) cc_final: 0.7576 (ttmt) REVERT: QJ 10 ILE cc_start: 0.9388 (mt) cc_final: 0.9175 (mt) REVERT: QJ 20 ILE cc_start: 0.9109 (mp) cc_final: 0.8906 (mt) REVERT: QJ 60 TYR cc_start: 0.8387 (t80) cc_final: 0.7989 (t80) REVERT: QK 48 GLU cc_start: 0.8390 (pm20) cc_final: 0.8103 (pm20) REVERT: QK 49 HIS cc_start: 0.7269 (m-70) cc_final: 0.6933 (m-70) REVERT: QK 54 LYS cc_start: 0.8442 (tttt) cc_final: 0.7795 (ttmt) REVERT: QK 60 TYR cc_start: 0.8544 (t80) cc_final: 0.7954 (t80) REVERT: QK 69 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8180 (mt-10) REVERT: RA 45 GLN cc_start: 0.8950 (tt0) cc_final: 0.8540 (tt0) REVERT: RA 50 THR cc_start: 0.8685 (m) cc_final: 0.8116 (t) REVERT: RA 54 LYS cc_start: 0.8956 (tttt) cc_final: 0.8528 (tttm) REVERT: RB 50 THR cc_start: 0.9213 (m) cc_final: 0.8999 (p) REVERT: RC 56 ARG cc_start: 0.8199 (mtt90) cc_final: 0.7932 (ttm110) REVERT: RE 50 THR cc_start: 0.8735 (m) cc_final: 0.8194 (p) REVERT: RF 38 LYS cc_start: 0.8908 (tttt) cc_final: 0.8452 (tptm) REVERT: RF 50 THR cc_start: 0.8883 (m) cc_final: 0.8579 (p) REVERT: RG 14 GLU cc_start: 0.7712 (pp20) cc_final: 0.7123 (pt0) REVERT: RI 37 ASP cc_start: 0.7437 (m-30) cc_final: 0.7068 (m-30) REVERT: RI 38 LYS cc_start: 0.8391 (tttt) cc_final: 0.8024 (tptt) REVERT: RI 40 GLU cc_start: 0.7238 (mt-10) cc_final: 0.6486 (mt-10) REVERT: RI 50 THR cc_start: 0.8061 (m) cc_final: 0.7720 (t) REVERT: RJ 10 ILE cc_start: 0.9309 (mt) cc_final: 0.9095 (mp) REVERT: RK 18 ASN cc_start: 0.7631 (t0) cc_final: 0.7323 (t0) REVERT: RK 19 VAL cc_start: 0.8005 (t) cc_final: 0.7616 (m) REVERT: RK 48 GLU cc_start: 0.8060 (pm20) cc_final: 0.7467 (pm20) REVERT: RK 49 HIS cc_start: 0.7025 (m-70) cc_final: 0.6613 (m170) REVERT: RK 50 THR cc_start: 0.8588 (m) cc_final: 0.7604 (p) REVERT: RK 54 LYS cc_start: 0.8535 (tttt) cc_final: 0.7918 (ttmt) REVERT: RK 60 TYR cc_start: 0.8467 (t80) cc_final: 0.7956 (t80) REVERT: RK 69 GLU cc_start: 0.8653 (mt-10) cc_final: 0.8393 (mt-10) REVERT: SA 13 LEU cc_start: 0.8768 (mt) cc_final: 0.8564 (mp) REVERT: SA 45 GLN cc_start: 0.9021 (tt0) cc_final: 0.8651 (tt0) REVERT: SA 50 THR cc_start: 0.8583 (m) cc_final: 0.8012 (t) REVERT: SA 54 LYS cc_start: 0.8944 (tttt) cc_final: 0.8353 (tttp) REVERT: SC 56 ARG cc_start: 0.8239 (mtt90) cc_final: 0.7942 (ttm110) REVERT: SD 56 ARG cc_start: 0.8213 (ttm-80) cc_final: 0.8000 (mtp-110) REVERT: SE 13 LEU cc_start: 0.8579 (mt) cc_final: 0.8367 (mt) REVERT: SE 40 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7823 (mt-10) REVERT: SE 50 THR cc_start: 0.8833 (m) cc_final: 0.8237 (p) REVERT: SE 54 LYS cc_start: 0.8924 (tttt) cc_final: 0.8345 (ttmm) REVERT: SE 68 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8527 (pt) REVERT: SF 50 THR cc_start: 0.8850 (m) cc_final: 0.8548 (p) REVERT: SH 7 PHE cc_start: 0.9193 (p90) cc_final: 0.8976 (p90) REVERT: SI 38 LYS cc_start: 0.8420 (tptt) cc_final: 0.8197 (tptm) REVERT: SI 50 THR cc_start: 0.8308 (m) cc_final: 0.8090 (t) REVERT: SJ 56 ARG cc_start: 0.8164 (mtp85) cc_final: 0.7952 (mtp85) REVERT: SJ 60 TYR cc_start: 0.8473 (t80) cc_final: 0.7997 (t80) REVERT: SK 18 ASN cc_start: 0.7678 (t0) cc_final: 0.7391 (t0) REVERT: SK 48 GLU cc_start: 0.7771 (pm20) cc_final: 0.7200 (pm20) REVERT: SK 50 THR cc_start: 0.8540 (m) cc_final: 0.7554 (p) REVERT: SK 54 LYS cc_start: 0.8458 (tttt) cc_final: 0.7903 (ttmt) REVERT: SK 60 TYR cc_start: 0.8404 (t80) cc_final: 0.7789 (t80) REVERT: TA 45 GLN cc_start: 0.8980 (tt0) cc_final: 0.8629 (tt0) REVERT: TA 50 THR cc_start: 0.8581 (m) cc_final: 0.7961 (t) REVERT: TA 54 LYS cc_start: 0.9013 (tttt) cc_final: 0.8287 (tttp) REVERT: TB 50 THR cc_start: 0.9219 (m) cc_final: 0.8978 (p) REVERT: TE 13 LEU cc_start: 0.8561 (mt) cc_final: 0.8330 (mp) REVERT: TE 50 THR cc_start: 0.8704 (m) cc_final: 0.8325 (p) REVERT: TE 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8394 (ttmm) REVERT: TF 38 LYS cc_start: 0.8772 (tttm) cc_final: 0.8337 (tptm) REVERT: TF 50 THR cc_start: 0.8868 (m) cc_final: 0.8557 (p) REVERT: TG 14 GLU cc_start: 0.7537 (pp20) cc_final: 0.6898 (pt0) REVERT: TG 49 HIS cc_start: 0.7226 (m-70) cc_final: 0.6835 (m170) REVERT: TG 50 THR cc_start: 0.8292 (m) cc_final: 0.7861 (p) REVERT: TG 56 ARG cc_start: 0.8461 (mtt-85) cc_final: 0.8190 (ptp-110) REVERT: TI 50 THR cc_start: 0.8127 (m) cc_final: 0.7833 (t) REVERT: TJ 10 ILE cc_start: 0.9361 (mt) cc_final: 0.9158 (mp) REVERT: TK 18 ASN cc_start: 0.7328 (t0) cc_final: 0.7062 (t0) REVERT: TK 49 HIS cc_start: 0.7397 (m-70) cc_final: 0.7154 (m170) REVERT: TK 54 LYS cc_start: 0.8511 (tttt) cc_final: 0.7974 (ttmt) REVERT: TK 60 TYR cc_start: 0.8490 (t80) cc_final: 0.7994 (t80) REVERT: TK 69 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8437 (mt-10) REVERT: UA 45 GLN cc_start: 0.8988 (tt0) cc_final: 0.8572 (tt0) REVERT: UA 50 THR cc_start: 0.8633 (m) cc_final: 0.8099 (t) REVERT: UA 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8510 (tttp) REVERT: UB 50 THR cc_start: 0.9048 (m) cc_final: 0.8794 (p) REVERT: UE 40 GLU cc_start: 0.8367 (mt-10) cc_final: 0.7913 (mt-10) REVERT: UE 50 THR cc_start: 0.8770 (m) cc_final: 0.8210 (p) REVERT: UE 54 LYS cc_start: 0.8337 (tttt) cc_final: 0.8126 (ttmm) REVERT: UF 38 LYS cc_start: 0.8939 (tttt) cc_final: 0.8477 (tptm) REVERT: UF 50 THR cc_start: 0.8892 (m) cc_final: 0.8590 (p) REVERT: UI 14 GLU cc_start: 0.8316 (mm-30) cc_final: 0.8115 (mm-30) REVERT: UI 37 ASP cc_start: 0.7483 (m-30) cc_final: 0.6846 (m-30) REVERT: UI 38 LYS cc_start: 0.8586 (tttt) cc_final: 0.8197 (tptt) REVERT: UI 40 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6368 (mt-10) REVERT: UI 50 THR cc_start: 0.8009 (m) cc_final: 0.7714 (t) REVERT: UJ 60 TYR cc_start: 0.8547 (t80) cc_final: 0.8154 (t80) REVERT: UK 19 VAL cc_start: 0.7946 (t) cc_final: 0.7673 (m) REVERT: UK 48 GLU cc_start: 0.7762 (pm20) cc_final: 0.7194 (pm20) REVERT: UK 49 HIS cc_start: 0.7204 (m-70) cc_final: 0.6697 (m170) REVERT: UK 50 THR cc_start: 0.8615 (m) cc_final: 0.7628 (p) REVERT: UK 54 LYS cc_start: 0.8318 (tttt) cc_final: 0.7728 (ttmt) REVERT: UK 58 LYS cc_start: 0.7681 (tttp) cc_final: 0.7298 (tttp) REVERT: UK 60 TYR cc_start: 0.8460 (t80) cc_final: 0.8238 (t80) REVERT: UK 69 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8135 (mt-10) REVERT: UK 71 GLU cc_start: 0.6417 (mm-30) cc_final: 0.6020 (mm-30) REVERT: VA 40 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7305 (mt-10) REVERT: VA 45 GLN cc_start: 0.8991 (tt0) cc_final: 0.8652 (tt0) REVERT: VA 50 THR cc_start: 0.8748 (m) cc_final: 0.8411 (p) REVERT: VA 54 LYS cc_start: 0.8869 (tttt) cc_final: 0.8390 (tttm) REVERT: VB 50 THR cc_start: 0.9178 (m) cc_final: 0.8822 (p) REVERT: VC 56 ARG cc_start: 0.8208 (mtt90) cc_final: 0.7923 (ttm110) REVERT: VE 13 LEU cc_start: 0.8539 (mt) cc_final: 0.8303 (mp) REVERT: VE 50 THR cc_start: 0.8746 (m) cc_final: 0.8194 (p) REVERT: VE 54 LYS cc_start: 0.8892 (tttt) cc_final: 0.8272 (ttmm) REVERT: VF 50 THR cc_start: 0.8876 (m) cc_final: 0.8572 (p) REVERT: VI 37 ASP cc_start: 0.8649 (p0) cc_final: 0.8112 (p0) REVERT: VI 40 GLU cc_start: 0.6702 (mt-10) cc_final: 0.6245 (mt-10) REVERT: VI 50 THR cc_start: 0.8361 (m) cc_final: 0.8111 (t) REVERT: VI 54 LYS cc_start: 0.8031 (tttt) cc_final: 0.7544 (ttmt) REVERT: VJ 10 ILE cc_start: 0.9288 (mt) cc_final: 0.9076 (mt) REVERT: VJ 56 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.7865 (ttm-80) REVERT: VJ 69 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7696 (mm-30) REVERT: VK 49 HIS cc_start: 0.7348 (m-70) cc_final: 0.7059 (m170) REVERT: VK 54 LYS cc_start: 0.8339 (tttt) cc_final: 0.7773 (ttmt) REVERT: VK 60 TYR cc_start: 0.8525 (t80) cc_final: 0.7996 (t80) REVERT: VK 69 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8161 (mt-10) REVERT: WA 40 GLU cc_start: 0.8062 (tt0) cc_final: 0.7788 (tt0) REVERT: WA 45 GLN cc_start: 0.9007 (tt0) cc_final: 0.8619 (tt0) REVERT: WA 50 THR cc_start: 0.8579 (m) cc_final: 0.7966 (t) REVERT: WA 54 LYS cc_start: 0.8998 (tttt) cc_final: 0.8416 (tttp) REVERT: WB 50 THR cc_start: 0.9313 (m) cc_final: 0.8951 (p) REVERT: WC 50 THR cc_start: 0.8800 (m) cc_final: 0.8270 (p) REVERT: WD 67 VAL cc_start: 0.8764 (OUTLIER) cc_final: 0.8539 (p) REVERT: WE 50 THR cc_start: 0.8852 (m) cc_final: 0.8373 (p) REVERT: WF 38 LYS cc_start: 0.8803 (tttt) cc_final: 0.8551 (ttmm) REVERT: WF 40 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7405 (mt-10) REVERT: WF 50 THR cc_start: 0.8949 (m) cc_final: 0.8671 (p) REVERT: WG 14 GLU cc_start: 0.7597 (pp20) cc_final: 0.6905 (pt0) REVERT: WG 38 LYS cc_start: 0.8195 (tttt) cc_final: 0.7803 (tttp) REVERT: WG 40 GLU cc_start: 0.6835 (mp0) cc_final: 0.6603 (mp0) REVERT: WI 37 ASP cc_start: 0.8540 (p0) cc_final: 0.7728 (p0) REVERT: WI 38 LYS cc_start: 0.8615 (tttt) cc_final: 0.8075 (tptt) REVERT: WJ 60 TYR cc_start: 0.8477 (t80) cc_final: 0.8163 (t80) REVERT: WK 18 ASN cc_start: 0.7965 (t0) cc_final: 0.7434 (t0) REVERT: WK 19 VAL cc_start: 0.8066 (t) cc_final: 0.7663 (m) REVERT: WK 48 GLU cc_start: 0.8458 (pm20) cc_final: 0.8198 (pm20) REVERT: WK 49 HIS cc_start: 0.7341 (m-70) cc_final: 0.6952 (m-70) REVERT: WK 54 LYS cc_start: 0.8512 (tttt) cc_final: 0.7945 (ttmt) REVERT: WK 60 TYR cc_start: 0.8414 (t80) cc_final: 0.7877 (t80) REVERT: WK 69 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8104 (mt-10) REVERT: XA 45 GLN cc_start: 0.8987 (tt0) cc_final: 0.8602 (tt0) REVERT: XA 50 THR cc_start: 0.8538 (m) cc_final: 0.7945 (t) REVERT: XA 54 LYS cc_start: 0.8987 (tttt) cc_final: 0.8376 (tttp) REVERT: XC 56 ARG cc_start: 0.8189 (mtt90) cc_final: 0.7941 (ttm110) REVERT: XC 69 GLU cc_start: 0.8154 (tt0) cc_final: 0.7873 (tt0) REVERT: XE 50 THR cc_start: 0.8651 (m) cc_final: 0.8160 (p) REVERT: XE 54 LYS cc_start: 0.9019 (tttt) cc_final: 0.8264 (ttmm) REVERT: XE 56 ARG cc_start: 0.8439 (mtm-85) cc_final: 0.8095 (mtm-85) REVERT: XF 50 THR cc_start: 0.8892 (m) cc_final: 0.8591 (p) REVERT: XG 71 GLU cc_start: 0.7639 (mp0) cc_final: 0.7310 (mp0) REVERT: XI 37 ASP cc_start: 0.8639 (p0) cc_final: 0.7667 (p0) REVERT: XI 38 LYS cc_start: 0.8404 (tptm) cc_final: 0.8154 (tptm) REVERT: XI 50 THR cc_start: 0.8407 (m) cc_final: 0.8163 (t) REVERT: XJ 10 ILE cc_start: 0.9344 (mt) cc_final: 0.9135 (mt) REVERT: XJ 20 ILE cc_start: 0.9058 (mp) cc_final: 0.8795 (mt) REVERT: XJ 56 ARG cc_start: 0.8351 (ttm-80) cc_final: 0.7809 (mtp85) REVERT: XJ 60 TYR cc_start: 0.8401 (t80) cc_final: 0.7964 (t80) REVERT: XK 18 ASN cc_start: 0.7645 (t0) cc_final: 0.7266 (t0) REVERT: XK 19 VAL cc_start: 0.7979 (t) cc_final: 0.7663 (m) REVERT: XK 49 HIS cc_start: 0.7287 (m-70) cc_final: 0.7025 (m170) REVERT: XK 54 LYS cc_start: 0.8556 (tttt) cc_final: 0.7900 (ttmt) REVERT: XK 60 TYR cc_start: 0.8465 (t80) cc_final: 0.7989 (t80) REVERT: XK 69 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8468 (mt-10) outliers start: 561 outliers final: 431 residues processed: 3882 average time/residue: 0.8653 time to fit residues: 5866.9028 Evaluate side-chains 3914 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 3476 time to evaluate : 10.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 13 LEU Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 20 ILE Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BK residue 6 ASP Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 13 LEU Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DG residue 15 ASP Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 49 HIS Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EG residue 15 ASP Chi-restraints excluded: chain EG residue 18 ASN Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 20 ILE Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 13 LEU Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 49 HIS Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 13 LEU Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 49 HIS Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HG residue 18 ASN Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 49 HIS Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 6 ASP Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 37 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 49 HIS Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KH residue 13 LEU Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 37 ASP Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 49 HIS Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 56 ARG Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 13 LEU Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NB residue 67 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 49 HIS Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 37 ASP Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 50 THR Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 20 ILE Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 47 THR Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QJ residue 6 ASP Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 13 LEU Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 15 ASP Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 49 HIS Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SJ residue 20 ILE Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain SK residue 69 GLU Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 49 HIS Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 37 ASP Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 50 THR Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 37 ASP Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 6 ASP Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 13 LEU Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 20 ILE Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 15 ASP Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 20 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 56 ARG Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 15 ASP Chi-restraints excluded: chain XK residue 50 THR Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 0.8980 chunk 724 optimal weight: 9.9990 chunk 18 optimal weight: 10.0000 chunk 950 optimal weight: 3.9990 chunk 526 optimal weight: 9.9990 chunk 1088 optimal weight: 7.9990 chunk 881 optimal weight: 8.9990 chunk 1 optimal weight: 6.9990 chunk 651 optimal weight: 9.9990 chunk 1145 optimal weight: 2.9990 chunk 321 optimal weight: 8.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AF 49 HIS AH 62 GLN BF 49 HIS BH 62 GLN CA 62 GLN CF 49 HIS DE 62 GLN DF 49 HIS EF 49 HIS EK 62 GLN FA 62 GLN FC 49 HIS FK 62 GLN GF 49 HIS HF 49 HIS IF 49 HIS IH 62 GLN IK 62 GLN JF 49 HIS KF 49 HIS KK 62 GLN LD 62 GLN LE 62 GLN ME 62 GLN MK 62 GLN NK 62 GLN OF 49 HIS OK 18 ASN PA 62 GLN PF 49 HIS PG 49 HIS PI 62 GLN QE 62 GLN QF 49 HIS RF 49 HIS TA 62 GLN TE 62 GLN TF 49 HIS UF 49 HIS WD 62 GLN WF 49 HIS XA 62 GLN XF 49 HIS Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 0.5147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 110880 Z= 0.350 Angle : 0.542 5.279 148896 Z= 0.299 Chirality : 0.051 0.198 18216 Planarity : 0.002 0.023 18744 Dihedral : 4.371 18.679 14520 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.61 % Favored : 99.39 % Rotamer: Outliers : 6.68 % Allowed : 25.91 % Favored : 67.42 % 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: -1.32 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.54 (0.06), residues: 8712 loop : -1.29 (0.07), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISJF 49 PHE 0.027 0.002 PHEVH 7 TYR 0.024 0.004 TYREK 60 ARG 0.006 0.001 ARGPA 56 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4290 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 811 poor density : 3479 time to evaluate : 9.276 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 45 GLN cc_start: 0.8983 (tt0) cc_final: 0.8559 (tt0) REVERT: AA 50 THR cc_start: 0.8583 (m) cc_final: 0.7948 (t) REVERT: AA 54 LYS cc_start: 0.8939 (tttt) cc_final: 0.8308 (tttp) REVERT: AB 50 THR cc_start: 0.9135 (m) cc_final: 0.8797 (p) REVERT: AC 56 ARG cc_start: 0.8269 (mtt90) cc_final: 0.8032 (ttm110) REVERT: AE 50 THR cc_start: 0.8863 (m) cc_final: 0.8367 (p) REVERT: AF 50 THR cc_start: 0.8831 (m) cc_final: 0.8559 (p) REVERT: AG 6 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.7160 (t70) REVERT: AG 37 ASP cc_start: 0.8612 (OUTLIER) cc_final: 0.8295 (p0) REVERT: AH 50 THR cc_start: 0.9020 (m) cc_final: 0.8657 (t) REVERT: AI 50 THR cc_start: 0.8245 (m) cc_final: 0.7908 (t) REVERT: AI 54 LYS cc_start: 0.8562 (tttt) cc_final: 0.8139 (mtpp) REVERT: AJ 60 TYR cc_start: 0.8628 (t80) cc_final: 0.8427 (t80) REVERT: AK 18 ASN cc_start: 0.7578 (t0) cc_final: 0.7085 (t0) REVERT: AK 54 LYS cc_start: 0.8365 (tttt) cc_final: 0.7781 (ttmt) REVERT: AK 69 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8197 (mt-10) REVERT: BA 40 GLU cc_start: 0.7437 (mp0) cc_final: 0.6781 (mp0) REVERT: BA 45 GLN cc_start: 0.8989 (tt0) cc_final: 0.8568 (tt0) REVERT: BA 50 THR cc_start: 0.8639 (m) cc_final: 0.8097 (t) REVERT: BA 54 LYS cc_start: 0.8972 (tttt) cc_final: 0.8453 (tttp) REVERT: BB 50 THR cc_start: 0.9258 (m) cc_final: 0.9020 (p) REVERT: BC 56 ARG cc_start: 0.8217 (mtt90) cc_final: 0.7950 (ttm110) REVERT: BD 40 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8290 (tt0) REVERT: BD 56 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7757 (mtp-110) REVERT: BE 50 THR cc_start: 0.8740 (m) cc_final: 0.8231 (p) REVERT: BE 56 ARG cc_start: 0.8266 (mtt90) cc_final: 0.7903 (mtt90) REVERT: BF 50 THR cc_start: 0.8839 (m) cc_final: 0.8583 (p) REVERT: BI 38 LYS cc_start: 0.8674 (tttt) cc_final: 0.8084 (tptt) REVERT: BI 50 THR cc_start: 0.8178 (m) cc_final: 0.7841 (t) REVERT: BJ 69 GLU cc_start: 0.8270 (tp30) cc_final: 0.7705 (mp0) REVERT: BK 18 ASN cc_start: 0.8089 (t0) cc_final: 0.7722 (t0) REVERT: BK 54 LYS cc_start: 0.8407 (tttt) cc_final: 0.7775 (ttmt) REVERT: BK 69 GLU cc_start: 0.8443 (mt-10) cc_final: 0.8105 (mt-10) REVERT: CA 40 GLU cc_start: 0.7735 (tt0) cc_final: 0.7394 (tt0) REVERT: CA 45 GLN cc_start: 0.8978 (tt0) cc_final: 0.8597 (tt0) REVERT: CA 50 THR cc_start: 0.8649 (m) cc_final: 0.8065 (t) REVERT: CA 54 LYS cc_start: 0.8953 (tttt) cc_final: 0.8350 (tttp) REVERT: CB 50 THR cc_start: 0.9038 (m) cc_final: 0.8712 (p) REVERT: CC 56 ARG cc_start: 0.8270 (mtt90) cc_final: 0.8009 (ttm110) REVERT: CD 13 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8269 (mm) REVERT: CD 40 GLU cc_start: 0.8533 (mt-10) cc_final: 0.8100 (tt0) REVERT: CE 40 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7772 (mt-10) REVERT: CE 50 THR cc_start: 0.8800 (m) cc_final: 0.8281 (p) REVERT: CF 50 THR cc_start: 0.8838 (m) cc_final: 0.8585 (p) REVERT: CG 13 LEU cc_start: 0.9001 (mt) cc_final: 0.8723 (mp) REVERT: CG 14 GLU cc_start: 0.7656 (pp20) cc_final: 0.7117 (pt0) REVERT: CI 50 THR cc_start: 0.8104 (m) cc_final: 0.7828 (t) REVERT: CK 18 ASN cc_start: 0.7875 (t0) cc_final: 0.7548 (t0) REVERT: CK 49 HIS cc_start: 0.7125 (m-70) cc_final: 0.6796 (m-70) REVERT: CK 54 LYS cc_start: 0.8331 (tttt) cc_final: 0.7782 (ttmt) REVERT: CK 69 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8461 (mt-10) REVERT: DA 45 GLN cc_start: 0.8887 (tt0) cc_final: 0.8478 (tt0) REVERT: DA 48 GLU cc_start: 0.7106 (pm20) cc_final: 0.6874 (pm20) REVERT: DA 50 THR cc_start: 0.8649 (m) cc_final: 0.8115 (t) REVERT: DA 54 LYS cc_start: 0.8999 (tttt) cc_final: 0.8428 (tttp) REVERT: DC 56 ARG cc_start: 0.8285 (mtt90) cc_final: 0.8024 (ttm110) REVERT: DD 38 LYS cc_start: 0.8421 (tptt) cc_final: 0.8017 (tttp) REVERT: DE 54 LYS cc_start: 0.8607 (tttt) cc_final: 0.8225 (ttmm) REVERT: DF 50 THR cc_start: 0.8807 (m) cc_final: 0.8511 (p) REVERT: DG 14 GLU cc_start: 0.7871 (pp20) cc_final: 0.7268 (pt0) REVERT: DG 56 ARG cc_start: 0.8435 (mtt-85) cc_final: 0.8189 (ptp-110) REVERT: DI 37 ASP cc_start: 0.7433 (m-30) cc_final: 0.7206 (t0) REVERT: DI 38 LYS cc_start: 0.8758 (tttt) cc_final: 0.8126 (tptt) REVERT: DI 50 THR cc_start: 0.8274 (m) cc_final: 0.7909 (t) REVERT: DJ 37 ASP cc_start: 0.8505 (p0) cc_final: 0.8288 (p0) REVERT: DK 18 ASN cc_start: 0.7792 (t0) cc_final: 0.7146 (t0) REVERT: DK 19 VAL cc_start: 0.8211 (t) cc_final: 0.7825 (m) REVERT: DK 38 LYS cc_start: 0.8264 (tptm) cc_final: 0.7859 (tptt) REVERT: DK 54 LYS cc_start: 0.8571 (tttt) cc_final: 0.7989 (ttmt) REVERT: DK 69 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8190 (mt-10) REVERT: EA 40 GLU cc_start: 0.7852 (tt0) cc_final: 0.7437 (tt0) REVERT: EA 45 GLN cc_start: 0.8926 (tt0) cc_final: 0.8546 (tt0) REVERT: EA 50 THR cc_start: 0.8601 (m) cc_final: 0.8069 (t) REVERT: EA 54 LYS cc_start: 0.8989 (tttt) cc_final: 0.8378 (tttp) REVERT: EB 50 THR cc_start: 0.9184 (m) cc_final: 0.8878 (p) REVERT: EC 56 ARG cc_start: 0.8272 (mtt90) cc_final: 0.7954 (ttm110) REVERT: ED 40 GLU cc_start: 0.8375 (mt-10) cc_final: 0.8047 (tt0) REVERT: EE 40 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7878 (mt-10) REVERT: EE 50 THR cc_start: 0.8870 (m) cc_final: 0.8285 (p) REVERT: EE 54 LYS cc_start: 0.8893 (tttt) cc_final: 0.8688 (ttmt) REVERT: EF 50 THR cc_start: 0.8834 (m) cc_final: 0.8565 (p) REVERT: EI 14 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8174 (mm-30) REVERT: EI 38 LYS cc_start: 0.8425 (tttt) cc_final: 0.7963 (tptt) REVERT: EI 40 GLU cc_start: 0.6827 (mt-10) cc_final: 0.6350 (mt-10) REVERT: EI 50 THR cc_start: 0.8117 (m) cc_final: 0.7835 (t) REVERT: EJ 56 ARG cc_start: 0.7986 (mtp85) cc_final: 0.7612 (mtp85) REVERT: EK 18 ASN cc_start: 0.8131 (t0) cc_final: 0.7617 (t0) REVERT: EK 50 THR cc_start: 0.8544 (m) cc_final: 0.7571 (p) REVERT: EK 54 LYS cc_start: 0.8419 (tttt) cc_final: 0.7845 (ttmt) REVERT: EK 60 TYR cc_start: 0.8431 (t80) cc_final: 0.8117 (t80) REVERT: EK 69 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8145 (mt-10) REVERT: FA 45 GLN cc_start: 0.8976 (tt0) cc_final: 0.8549 (tt0) REVERT: FA 50 THR cc_start: 0.8619 (m) cc_final: 0.8042 (t) REVERT: FA 54 LYS cc_start: 0.9040 (tttt) cc_final: 0.8471 (tttp) REVERT: FC 56 ARG cc_start: 0.8286 (mtt90) cc_final: 0.7942 (ttm110) REVERT: FD 71 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6949 (mm-30) REVERT: FE 50 THR cc_start: 0.8897 (m) cc_final: 0.8342 (p) REVERT: FE 54 LYS cc_start: 0.8669 (tttt) cc_final: 0.8166 (ttmm) REVERT: FF 38 LYS cc_start: 0.8861 (tttt) cc_final: 0.8549 (tptm) REVERT: FF 50 THR cc_start: 0.8838 (m) cc_final: 0.8562 (p) REVERT: FG 56 ARG cc_start: 0.8455 (ptp-110) cc_final: 0.8154 (ptp-110) REVERT: FI 50 THR cc_start: 0.8418 (m) cc_final: 0.8106 (t) REVERT: FJ 37 ASP cc_start: 0.8357 (p0) cc_final: 0.8125 (p0) REVERT: FK 18 ASN cc_start: 0.7731 (t0) cc_final: 0.7252 (t0) REVERT: FK 50 THR cc_start: 0.8608 (m) cc_final: 0.7630 (p) REVERT: FK 54 LYS cc_start: 0.8401 (tttt) cc_final: 0.7850 (ttmt) REVERT: FK 60 TYR cc_start: 0.8347 (t80) cc_final: 0.7877 (t80) REVERT: FK 69 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8176 (mt-10) REVERT: GA 45 GLN cc_start: 0.8991 (tt0) cc_final: 0.8544 (tt0) REVERT: GA 50 THR cc_start: 0.8593 (m) cc_final: 0.8078 (t) REVERT: GA 54 LYS cc_start: 0.8979 (tttt) cc_final: 0.8464 (tttp) REVERT: GB 50 THR cc_start: 0.9177 (m) cc_final: 0.8885 (p) REVERT: GC 56 ARG cc_start: 0.8262 (mtt90) cc_final: 0.7932 (ttm110) REVERT: GE 7 PHE cc_start: 0.8890 (p90) cc_final: 0.8662 (p90) REVERT: GE 50 THR cc_start: 0.8719 (m) cc_final: 0.8315 (p) REVERT: GE 54 LYS cc_start: 0.8645 (tttt) cc_final: 0.8361 (ttmm) REVERT: GF 38 LYS cc_start: 0.8773 (tttm) cc_final: 0.8541 (tptm) REVERT: GF 50 THR cc_start: 0.8882 (m) cc_final: 0.8615 (p) REVERT: GH 71 GLU cc_start: 0.6510 (tp30) cc_final: 0.6234 (tp30) REVERT: GI 37 ASP cc_start: 0.7486 (m-30) cc_final: 0.6751 (m-30) REVERT: GI 38 LYS cc_start: 0.8609 (tttt) cc_final: 0.8245 (tptt) REVERT: GI 40 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6235 (mt-10) REVERT: GI 50 THR cc_start: 0.7990 (m) cc_final: 0.7749 (t) REVERT: GJ 60 TYR cc_start: 0.8638 (t80) cc_final: 0.8413 (t80) REVERT: GK 18 ASN cc_start: 0.8054 (t0) cc_final: 0.7627 (t0) REVERT: GK 19 VAL cc_start: 0.8065 (t) cc_final: 0.7698 (m) REVERT: GK 54 LYS cc_start: 0.8401 (tttt) cc_final: 0.7743 (ttmt) REVERT: GK 69 GLU cc_start: 0.8511 (mt-10) cc_final: 0.8184 (mt-10) REVERT: HA 45 GLN cc_start: 0.8993 (tt0) cc_final: 0.8530 (tt0) REVERT: HA 50 THR cc_start: 0.8625 (m) cc_final: 0.8123 (t) REVERT: HA 54 LYS cc_start: 0.9005 (tttt) cc_final: 0.8423 (tttp) REVERT: HB 50 THR cc_start: 0.8982 (m) cc_final: 0.8627 (p) REVERT: HC 56 ARG cc_start: 0.8274 (mtt90) cc_final: 0.7929 (ttm110) REVERT: HE 50 THR cc_start: 0.8827 (m) cc_final: 0.8296 (p) REVERT: HF 50 THR cc_start: 0.8821 (m) cc_final: 0.8546 (p) REVERT: HI 37 ASP cc_start: 0.7394 (m-30) cc_final: 0.6639 (m-30) REVERT: HI 38 LYS cc_start: 0.8408 (tttt) cc_final: 0.7996 (tptt) REVERT: HI 40 GLU cc_start: 0.7019 (mt-10) cc_final: 0.6194 (mt-10) REVERT: HI 50 THR cc_start: 0.8174 (m) cc_final: 0.7813 (t) REVERT: HJ 60 TYR cc_start: 0.8524 (t80) cc_final: 0.8249 (t80) REVERT: HK 18 ASN cc_start: 0.7877 (t0) cc_final: 0.7437 (t0) REVERT: HK 48 GLU cc_start: 0.7825 (pm20) cc_final: 0.6978 (pm20) REVERT: HK 54 LYS cc_start: 0.8352 (tttt) cc_final: 0.7749 (ttmt) REVERT: HK 60 TYR cc_start: 0.8361 (t80) cc_final: 0.8115 (t80) REVERT: HK 69 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8167 (mt-10) REVERT: IA 40 GLU cc_start: 0.7284 (mp0) cc_final: 0.6758 (mp0) REVERT: IA 45 GLN cc_start: 0.9007 (tt0) cc_final: 0.8605 (tt0) REVERT: IA 50 THR cc_start: 0.8677 (m) cc_final: 0.8139 (t) REVERT: IA 54 LYS cc_start: 0.9039 (tttt) cc_final: 0.8528 (tttp) REVERT: IA 71 GLU cc_start: 0.7412 (mm-30) cc_final: 0.7194 (mm-30) REVERT: IB 50 THR cc_start: 0.9069 (m) cc_final: 0.8748 (p) REVERT: IC 15 ASP cc_start: 0.7217 (t0) cc_final: 0.6990 (t0) REVERT: IC 56 ARG cc_start: 0.8163 (mtt-85) cc_final: 0.7830 (ttm110) REVERT: ID 13 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8617 (mm) REVERT: IE 50 THR cc_start: 0.8771 (m) cc_final: 0.8229 (p) REVERT: IE 54 LYS cc_start: 0.8849 (tttt) cc_final: 0.8031 (ttmm) REVERT: IF 38 LYS cc_start: 0.8851 (tttm) cc_final: 0.8483 (tptm) REVERT: IF 50 THR cc_start: 0.8872 (m) cc_final: 0.8595 (p) REVERT: II 6 ASP cc_start: 0.6414 (m-30) cc_final: 0.6188 (m-30) REVERT: II 38 LYS cc_start: 0.8732 (tttt) cc_final: 0.8325 (tptt) REVERT: II 50 THR cc_start: 0.8131 (m) cc_final: 0.7868 (t) REVERT: IJ 20 ILE cc_start: 0.9094 (mp) cc_final: 0.8846 (mt) REVERT: IK 18 ASN cc_start: 0.8086 (t0) cc_final: 0.7666 (t0) REVERT: IK 19 VAL cc_start: 0.8086 (t) cc_final: 0.7687 (m) REVERT: IK 54 LYS cc_start: 0.8407 (tttt) cc_final: 0.7725 (ttmt) REVERT: IK 60 TYR cc_start: 0.8454 (t80) cc_final: 0.8115 (t80) REVERT: IK 69 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8197 (mt-10) REVERT: JA 45 GLN cc_start: 0.9001 (tt0) cc_final: 0.8687 (tt0) REVERT: JA 50 THR cc_start: 0.8814 (m) cc_final: 0.8131 (t) REVERT: JA 54 LYS cc_start: 0.8987 (tttt) cc_final: 0.8367 (tttp) REVERT: JC 50 THR cc_start: 0.8764 (m) cc_final: 0.8508 (p) REVERT: JC 56 ARG cc_start: 0.8256 (mtt90) cc_final: 0.7987 (ttm110) REVERT: JD 13 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8511 (mm) REVERT: JD 56 ARG cc_start: 0.7976 (mtt90) cc_final: 0.7767 (mtp-110) REVERT: JE 50 THR cc_start: 0.8731 (m) cc_final: 0.8206 (p) REVERT: JF 50 THR cc_start: 0.8877 (m) cc_final: 0.8608 (p) REVERT: JI 37 ASP cc_start: 0.7272 (m-30) cc_final: 0.7000 (m-30) REVERT: JI 40 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6222 (mt-10) REVERT: JI 50 THR cc_start: 0.8449 (m) cc_final: 0.8172 (t) REVERT: JJ 50 THR cc_start: 0.8270 (m) cc_final: 0.7632 (t) REVERT: JJ 60 TYR cc_start: 0.8478 (t80) cc_final: 0.8260 (t80) REVERT: JK 18 ASN cc_start: 0.7469 (t0) cc_final: 0.7133 (t0) REVERT: JK 19 VAL cc_start: 0.8207 (t) cc_final: 0.7782 (m) REVERT: JK 50 THR cc_start: 0.8605 (m) cc_final: 0.7598 (p) REVERT: JK 54 LYS cc_start: 0.8364 (tttt) cc_final: 0.7817 (ttmt) REVERT: JK 69 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8194 (mt-10) REVERT: KA 45 GLN cc_start: 0.8873 (tt0) cc_final: 0.8463 (tt0) REVERT: KA 50 THR cc_start: 0.8673 (m) cc_final: 0.8120 (t) REVERT: KA 54 LYS cc_start: 0.8981 (tttt) cc_final: 0.8477 (tttp) REVERT: KB 50 THR cc_start: 0.9166 (m) cc_final: 0.8843 (p) REVERT: KC 56 ARG cc_start: 0.8308 (mtt90) cc_final: 0.7978 (ttm110) REVERT: KE 40 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8236 (mt-10) REVERT: KE 56 ARG cc_start: 0.8346 (mtt90) cc_final: 0.8064 (ttm-80) REVERT: KE 68 ILE cc_start: 0.8998 (OUTLIER) cc_final: 0.8624 (pt) REVERT: KF 50 THR cc_start: 0.8837 (m) cc_final: 0.8565 (p) REVERT: KG 37 ASP cc_start: 0.7890 (m-30) cc_final: 0.7335 (p0) REVERT: KG 50 THR cc_start: 0.8192 (m) cc_final: 0.7981 (p) REVERT: KI 40 GLU cc_start: 0.6987 (mt-10) cc_final: 0.6596 (mt-10) REVERT: KI 50 THR cc_start: 0.8117 (m) cc_final: 0.7828 (t) REVERT: KI 54 LYS cc_start: 0.8191 (tttt) cc_final: 0.7686 (ttmt) REVERT: KJ 10 ILE cc_start: 0.9349 (mt) cc_final: 0.9106 (mt) REVERT: KJ 20 ILE cc_start: 0.9138 (mp) cc_final: 0.8876 (mt) REVERT: KK 18 ASN cc_start: 0.7939 (t0) cc_final: 0.7603 (t0) REVERT: KK 54 LYS cc_start: 0.8415 (tttt) cc_final: 0.7812 (ttmt) REVERT: KK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.7901 (t80) REVERT: KK 69 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8194 (mt-10) REVERT: LA 45 GLN cc_start: 0.8983 (tt0) cc_final: 0.8599 (tt0) REVERT: LA 50 THR cc_start: 0.8610 (m) cc_final: 0.8042 (t) REVERT: LA 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8344 (tttp) REVERT: LB 50 THR cc_start: 0.9062 (m) cc_final: 0.8799 (p) REVERT: LC 56 ARG cc_start: 0.8234 (mtt90) cc_final: 0.7932 (ttm110) REVERT: LD 56 ARG cc_start: 0.8388 (mtt90) cc_final: 0.8104 (mtp-110) REVERT: LD 67 VAL cc_start: 0.8779 (OUTLIER) cc_final: 0.8544 (p) REVERT: LE 50 THR cc_start: 0.8825 (m) cc_final: 0.8262 (p) REVERT: LF 50 THR cc_start: 0.8765 (m) cc_final: 0.8447 (p) REVERT: LG 40 GLU cc_start: 0.6964 (mp0) cc_final: 0.6507 (mt-10) REVERT: LI 37 ASP cc_start: 0.7418 (m-30) cc_final: 0.7145 (t0) REVERT: LI 38 LYS cc_start: 0.8763 (tttt) cc_final: 0.8110 (tptt) REVERT: LI 50 THR cc_start: 0.8194 (m) cc_final: 0.7885 (t) REVERT: LJ 10 ILE cc_start: 0.9407 (mt) cc_final: 0.9160 (mp) REVERT: LJ 60 TYR cc_start: 0.8203 (t80) cc_final: 0.7152 (t80) REVERT: LJ 69 GLU cc_start: 0.8046 (tp30) cc_final: 0.7733 (tp30) REVERT: LK 18 ASN cc_start: 0.7877 (t0) cc_final: 0.7474 (t0) REVERT: LK 19 VAL cc_start: 0.8145 (t) cc_final: 0.7853 (m) REVERT: LK 54 LYS cc_start: 0.8452 (tttt) cc_final: 0.7861 (ttmt) REVERT: LK 69 GLU cc_start: 0.8504 (mt-10) cc_final: 0.8206 (mt-10) REVERT: MA 45 GLN cc_start: 0.8976 (tt0) cc_final: 0.8564 (tt0) REVERT: MA 50 THR cc_start: 0.8616 (m) cc_final: 0.8045 (t) REVERT: MA 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8470 (tttp) REVERT: MC 40 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7589 (mt-10) REVERT: MC 56 ARG cc_start: 0.8302 (mtt90) cc_final: 0.7965 (ttm110) REVERT: ME 50 THR cc_start: 0.8773 (m) cc_final: 0.8220 (p) REVERT: MF 50 THR cc_start: 0.8768 (m) cc_final: 0.8474 (p) REVERT: MG 6 ASP cc_start: 0.7851 (OUTLIER) cc_final: 0.7399 (t70) REVERT: MG 56 ARG cc_start: 0.8264 (mtt-85) cc_final: 0.8037 (ptp-110) REVERT: MI 37 ASP cc_start: 0.7537 (m-30) cc_final: 0.7123 (m-30) REVERT: MI 38 LYS cc_start: 0.8609 (tttt) cc_final: 0.8317 (tptt) REVERT: MI 40 GLU cc_start: 0.7304 (mt-10) cc_final: 0.6753 (mt-10) REVERT: MI 50 THR cc_start: 0.8053 (m) cc_final: 0.7801 (t) REVERT: MI 54 LYS cc_start: 0.8179 (tttt) cc_final: 0.7775 (ttpt) REVERT: MK 18 ASN cc_start: 0.8125 (t0) cc_final: 0.7741 (t0) REVERT: MK 19 VAL cc_start: 0.8170 (t) cc_final: 0.7801 (m) REVERT: MK 50 THR cc_start: 0.8616 (m) cc_final: 0.7626 (p) REVERT: MK 54 LYS cc_start: 0.8504 (tttt) cc_final: 0.7810 (ttmt) REVERT: MK 56 ARG cc_start: 0.8445 (mtt90) cc_final: 0.8210 (mtt90) REVERT: MK 60 TYR cc_start: 0.8351 (t80) cc_final: 0.7947 (t80) REVERT: NA 45 GLN cc_start: 0.8975 (tt0) cc_final: 0.8528 (tt0) REVERT: NA 50 THR cc_start: 0.8618 (m) cc_final: 0.8120 (t) REVERT: NA 54 LYS cc_start: 0.9005 (tttt) cc_final: 0.8428 (tttp) REVERT: NC 56 ARG cc_start: 0.8301 (mtt90) cc_final: 0.8015 (ttm110) REVERT: NE 40 GLU cc_start: 0.8329 (mt-10) cc_final: 0.7883 (mt-10) REVERT: NE 50 THR cc_start: 0.8798 (m) cc_final: 0.8244 (p) REVERT: NE 54 LYS cc_start: 0.8612 (tttt) cc_final: 0.8346 (ttmm) REVERT: NF 40 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7528 (mt-10) REVERT: NF 50 THR cc_start: 0.8891 (m) cc_final: 0.8597 (p) REVERT: NG 37 ASP cc_start: 0.8610 (OUTLIER) cc_final: 0.8267 (p0) REVERT: NI 14 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8162 (mm-30) REVERT: NI 37 ASP cc_start: 0.7410 (m-30) cc_final: 0.6973 (m-30) REVERT: NI 38 LYS cc_start: 0.8619 (tttt) cc_final: 0.8258 (tptt) REVERT: NI 40 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6162 (mt-10) REVERT: NI 50 THR cc_start: 0.8122 (m) cc_final: 0.7794 (t) REVERT: NJ 69 GLU cc_start: 0.8396 (tp30) cc_final: 0.8088 (mm-30) REVERT: NK 18 ASN cc_start: 0.7850 (t0) cc_final: 0.7431 (t0) REVERT: NK 48 GLU cc_start: 0.7767 (pm20) cc_final: 0.6946 (pm20) REVERT: NK 54 LYS cc_start: 0.8377 (tttt) cc_final: 0.7797 (ttmt) REVERT: NK 60 TYR cc_start: 0.8447 (t80) cc_final: 0.7858 (t80) REVERT: NK 69 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8422 (mt-10) REVERT: OA 45 GLN cc_start: 0.8895 (tt0) cc_final: 0.8474 (tt0) REVERT: OA 50 THR cc_start: 0.8822 (m) cc_final: 0.8146 (t) REVERT: OA 54 LYS cc_start: 0.8958 (tttt) cc_final: 0.8291 (tttp) REVERT: OB 50 THR cc_start: 0.9130 (m) cc_final: 0.8793 (p) REVERT: OC 56 ARG cc_start: 0.8268 (mtt90) cc_final: 0.7987 (ttm110) REVERT: OE 50 THR cc_start: 0.8783 (m) cc_final: 0.8378 (p) REVERT: OE 54 LYS cc_start: 0.8844 (tttt) cc_final: 0.8410 (ttmm) REVERT: OF 38 LYS cc_start: 0.8732 (tttm) cc_final: 0.8357 (tptm) REVERT: OF 50 THR cc_start: 0.8861 (m) cc_final: 0.8615 (p) REVERT: OG 40 GLU cc_start: 0.6604 (mp0) cc_final: 0.5680 (mp0) REVERT: OI 14 GLU cc_start: 0.8364 (mm-30) cc_final: 0.8067 (mm-30) REVERT: OI 40 GLU cc_start: 0.7093 (mt-10) cc_final: 0.5124 (mt-10) REVERT: OI 50 THR cc_start: 0.8503 (m) cc_final: 0.8193 (t) REVERT: OJ 10 ILE cc_start: 0.9313 (mt) cc_final: 0.9082 (mt) REVERT: OJ 60 TYR cc_start: 0.8388 (t80) cc_final: 0.8049 (t80) REVERT: OK 18 ASN cc_start: 0.7909 (t0) cc_final: 0.7403 (t0) REVERT: OK 49 HIS cc_start: 0.7340 (m-70) cc_final: 0.7093 (m-70) REVERT: OK 54 LYS cc_start: 0.8411 (tttt) cc_final: 0.7777 (ttmt) REVERT: OK 69 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8155 (mt-10) REVERT: PA 45 GLN cc_start: 0.8997 (tt0) cc_final: 0.8678 (tt0) REVERT: PA 50 THR cc_start: 0.8649 (m) cc_final: 0.7978 (t) REVERT: PA 54 LYS cc_start: 0.9029 (tttt) cc_final: 0.8345 (tttp) REVERT: PB 50 THR cc_start: 0.9164 (m) cc_final: 0.8828 (p) REVERT: PC 38 LYS cc_start: 0.8890 (tmtt) cc_final: 0.8596 (tttt) REVERT: PC 50 THR cc_start: 0.8984 (m) cc_final: 0.8552 (p) REVERT: PC 56 ARG cc_start: 0.8301 (mtt90) cc_final: 0.7939 (ttm110) REVERT: PE 40 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7781 (mt-10) REVERT: PE 50 THR cc_start: 0.8769 (m) cc_final: 0.8233 (p) REVERT: PF 50 THR cc_start: 0.8837 (m) cc_final: 0.8596 (p) REVERT: PH 50 THR cc_start: 0.8816 (m) cc_final: 0.8565 (t) REVERT: PI 38 LYS cc_start: 0.8605 (tttt) cc_final: 0.8246 (tptt) REVERT: PI 50 THR cc_start: 0.8283 (m) cc_final: 0.7936 (t) REVERT: PK 18 ASN cc_start: 0.7766 (t0) cc_final: 0.7179 (t0) REVERT: PK 54 LYS cc_start: 0.8497 (tttt) cc_final: 0.7933 (ttmt) REVERT: PK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.7957 (t80) REVERT: PK 69 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8211 (mt-10) REVERT: QA 13 LEU cc_start: 0.8775 (mt) cc_final: 0.8564 (mp) REVERT: QA 54 LYS cc_start: 0.8976 (tttt) cc_final: 0.8387 (tttp) REVERT: QB 50 THR cc_start: 0.9153 (m) cc_final: 0.8789 (p) REVERT: QC 56 ARG cc_start: 0.8291 (mtt90) cc_final: 0.7974 (ttm110) REVERT: QD 40 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7833 (mt-10) REVERT: QE 54 LYS cc_start: 0.8683 (tttt) cc_final: 0.8303 (ttmm) REVERT: QF 50 THR cc_start: 0.8724 (m) cc_final: 0.8470 (p) REVERT: QG 50 THR cc_start: 0.8250 (m) cc_final: 0.7824 (p) REVERT: QI 50 THR cc_start: 0.8098 (m) cc_final: 0.7805 (t) REVERT: QI 54 LYS cc_start: 0.8182 (tttt) cc_final: 0.7738 (ttmt) REVERT: QJ 10 ILE cc_start: 0.9395 (mt) cc_final: 0.9183 (mt) REVERT: QJ 20 ILE cc_start: 0.9191 (mp) cc_final: 0.8863 (mt) REVERT: QJ 60 TYR cc_start: 0.8390 (t80) cc_final: 0.8124 (t80) REVERT: QK 18 ASN cc_start: 0.7796 (t0) cc_final: 0.7384 (t0) REVERT: QK 54 LYS cc_start: 0.8448 (tttt) cc_final: 0.7847 (ttmt) REVERT: QK 69 GLU cc_start: 0.8527 (mt-10) cc_final: 0.8225 (mt-10) REVERT: RA 45 GLN cc_start: 0.8954 (tt0) cc_final: 0.8507 (tt0) REVERT: RA 50 THR cc_start: 0.8686 (m) cc_final: 0.8092 (t) REVERT: RA 54 LYS cc_start: 0.8966 (tttt) cc_final: 0.8324 (tttp) REVERT: RB 50 THR cc_start: 0.9208 (m) cc_final: 0.8984 (p) REVERT: RC 56 ARG cc_start: 0.8203 (mtt90) cc_final: 0.7933 (ttm110) REVERT: RD 60 TYR cc_start: 0.7827 (t80) cc_final: 0.7481 (t80) REVERT: RE 50 THR cc_start: 0.8750 (m) cc_final: 0.8223 (p) REVERT: RF 50 THR cc_start: 0.8906 (m) cc_final: 0.8621 (p) REVERT: RH 50 THR cc_start: 0.8839 (m) cc_final: 0.8511 (t) REVERT: RI 37 ASP cc_start: 0.7439 (m-30) cc_final: 0.6965 (m-30) REVERT: RI 38 LYS cc_start: 0.8402 (tttt) cc_final: 0.8005 (tptt) REVERT: RI 40 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6077 (mt-10) REVERT: RI 50 THR cc_start: 0.8171 (m) cc_final: 0.7813 (t) REVERT: RK 18 ASN cc_start: 0.7436 (t0) cc_final: 0.7025 (t0) REVERT: RK 49 HIS cc_start: 0.7132 (m-70) cc_final: 0.6806 (m-70) REVERT: RK 54 LYS cc_start: 0.8568 (tttt) cc_final: 0.8046 (ttmt) REVERT: RK 60 TYR cc_start: 0.8534 (t80) cc_final: 0.8088 (t80) REVERT: RK 69 GLU cc_start: 0.8670 (mt-10) cc_final: 0.8370 (mt-10) REVERT: SA 45 GLN cc_start: 0.8990 (tt0) cc_final: 0.8605 (tt0) REVERT: SA 50 THR cc_start: 0.8616 (m) cc_final: 0.8040 (t) REVERT: SA 54 LYS cc_start: 0.8968 (tttt) cc_final: 0.8346 (tttp) REVERT: SC 56 ARG cc_start: 0.8239 (mtt90) cc_final: 0.7977 (ttm110) REVERT: SE 40 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7809 (mt-10) REVERT: SE 50 THR cc_start: 0.8865 (m) cc_final: 0.8318 (p) REVERT: SE 54 LYS cc_start: 0.8810 (tttt) cc_final: 0.8403 (ttmm) REVERT: SE 68 ILE cc_start: 0.9035 (OUTLIER) cc_final: 0.8584 (pt) REVERT: SF 50 THR cc_start: 0.8832 (m) cc_final: 0.8548 (p) REVERT: SG 6 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7436 (t70) REVERT: SI 50 THR cc_start: 0.8325 (m) cc_final: 0.8108 (t) REVERT: SJ 69 GLU cc_start: 0.8304 (tp30) cc_final: 0.7740 (mp0) REVERT: SK 18 ASN cc_start: 0.7792 (t0) cc_final: 0.7438 (t0) REVERT: SK 50 THR cc_start: 0.8572 (m) cc_final: 0.7607 (p) REVERT: SK 54 LYS cc_start: 0.8480 (tttt) cc_final: 0.8007 (ttmt) REVERT: SK 60 TYR cc_start: 0.8397 (t80) cc_final: 0.7827 (t80) REVERT: TA 45 GLN cc_start: 0.9038 (tt0) cc_final: 0.8734 (tt0) REVERT: TA 50 THR cc_start: 0.8584 (m) cc_final: 0.7929 (t) REVERT: TA 54 LYS cc_start: 0.9037 (tttt) cc_final: 0.8284 (tttp) REVERT: TB 50 THR cc_start: 0.9199 (m) cc_final: 0.8882 (p) REVERT: TE 50 THR cc_start: 0.8698 (m) cc_final: 0.8298 (p) REVERT: TE 54 LYS cc_start: 0.8967 (tttt) cc_final: 0.8386 (ttmm) REVERT: TF 38 LYS cc_start: 0.8824 (tttm) cc_final: 0.8347 (tptm) REVERT: TF 50 THR cc_start: 0.8857 (m) cc_final: 0.8577 (p) REVERT: TG 37 ASP cc_start: 0.8535 (OUTLIER) cc_final: 0.6357 (p0) REVERT: TG 40 GLU cc_start: 0.6741 (mp0) cc_final: 0.5731 (mp0) REVERT: TH 50 THR cc_start: 0.9016 (m) cc_final: 0.8730 (t) REVERT: TI 50 THR cc_start: 0.8276 (m) cc_final: 0.7922 (t) REVERT: TJ 10 ILE cc_start: 0.9379 (mt) cc_final: 0.9161 (mp) REVERT: TK 49 HIS cc_start: 0.7400 (m-70) cc_final: 0.6929 (m-70) REVERT: TK 54 LYS cc_start: 0.8469 (tttt) cc_final: 0.7984 (ttmt) REVERT: TK 60 TYR cc_start: 0.8534 (t80) cc_final: 0.8105 (t80) REVERT: TK 69 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8447 (mt-10) REVERT: UA 45 GLN cc_start: 0.8989 (tt0) cc_final: 0.8559 (tt0) REVERT: UA 50 THR cc_start: 0.8665 (m) cc_final: 0.8131 (t) REVERT: UA 54 LYS cc_start: 0.9025 (tttt) cc_final: 0.8510 (tttp) REVERT: UB 50 THR cc_start: 0.9041 (m) cc_final: 0.8801 (p) REVERT: UE 40 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7893 (mt-10) REVERT: UE 50 THR cc_start: 0.8843 (m) cc_final: 0.8291 (p) REVERT: UE 54 LYS cc_start: 0.8602 (tttt) cc_final: 0.8357 (ttmm) REVERT: UF 50 THR cc_start: 0.8842 (m) cc_final: 0.8588 (p) REVERT: UG 71 GLU cc_start: 0.7390 (mp0) cc_final: 0.7143 (mp0) REVERT: UI 14 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8136 (mm-30) REVERT: UI 37 ASP cc_start: 0.7465 (m-30) cc_final: 0.6743 (m-30) REVERT: UI 38 LYS cc_start: 0.8600 (tttt) cc_final: 0.8221 (tptt) REVERT: UI 40 GLU cc_start: 0.7040 (mt-10) cc_final: 0.6312 (mt-10) REVERT: UI 50 THR cc_start: 0.8093 (m) cc_final: 0.7774 (t) REVERT: UJ 60 TYR cc_start: 0.8380 (t80) cc_final: 0.7999 (t80) REVERT: UK 18 ASN cc_start: 0.7988 (t0) cc_final: 0.7672 (t0) REVERT: UK 48 GLU cc_start: 0.7942 (pm20) cc_final: 0.7333 (pm20) REVERT: UK 49 HIS cc_start: 0.7182 (m-70) cc_final: 0.6498 (m-70) REVERT: UK 54 LYS cc_start: 0.8339 (tttt) cc_final: 0.7788 (ttmt) REVERT: UK 60 TYR cc_start: 0.8538 (t80) cc_final: 0.8296 (t80) REVERT: UK 71 GLU cc_start: 0.6668 (mm-30) cc_final: 0.6303 (mm-30) REVERT: VA 40 GLU cc_start: 0.7399 (mt-10) cc_final: 0.7134 (mt-10) REVERT: VA 45 GLN cc_start: 0.8980 (tt0) cc_final: 0.8656 (tt0) REVERT: VA 50 THR cc_start: 0.8811 (m) cc_final: 0.8448 (p) REVERT: VA 54 LYS cc_start: 0.8982 (tttt) cc_final: 0.7585 (tttp) REVERT: VB 50 THR cc_start: 0.9157 (m) cc_final: 0.8835 (p) REVERT: VC 56 ARG cc_start: 0.8245 (mtt90) cc_final: 0.7961 (ttm110) REVERT: VE 50 THR cc_start: 0.8801 (m) cc_final: 0.8242 (p) REVERT: VE 54 LYS cc_start: 0.8810 (tttt) cc_final: 0.8381 (ttmm) REVERT: VF 50 THR cc_start: 0.8854 (m) cc_final: 0.8569 (p) REVERT: VG 14 GLU cc_start: 0.7604 (pp20) cc_final: 0.6988 (pt0) REVERT: VI 37 ASP cc_start: 0.8561 (p0) cc_final: 0.7802 (p0) REVERT: VI 40 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6722 (mt-10) REVERT: VI 50 THR cc_start: 0.8221 (m) cc_final: 0.7907 (t) REVERT: VI 54 LYS cc_start: 0.8139 (tttt) cc_final: 0.7637 (ttmt) REVERT: VJ 10 ILE cc_start: 0.9339 (mt) cc_final: 0.9115 (mt) REVERT: VJ 69 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7790 (mm-30) REVERT: VK 54 LYS cc_start: 0.8321 (tttt) cc_final: 0.7817 (ttmt) REVERT: VK 60 TYR cc_start: 0.8549 (t80) cc_final: 0.8010 (t80) REVERT: VK 69 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8175 (mt-10) REVERT: WA 45 GLN cc_start: 0.8962 (tt0) cc_final: 0.8581 (tt0) REVERT: WA 50 THR cc_start: 0.8866 (m) cc_final: 0.8187 (t) REVERT: WA 54 LYS cc_start: 0.9002 (tttt) cc_final: 0.8347 (tttp) REVERT: WB 40 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7822 (mt-10) REVERT: WB 50 THR cc_start: 0.9227 (m) cc_final: 0.8864 (p) REVERT: WC 50 THR cc_start: 0.8825 (m) cc_final: 0.8401 (p) REVERT: WC 56 ARG cc_start: 0.8322 (mtt-85) cc_final: 0.7949 (mtt90) REVERT: WD 67 VAL cc_start: 0.8746 (OUTLIER) cc_final: 0.8504 (p) REVERT: WE 50 THR cc_start: 0.8890 (m) cc_final: 0.8411 (p) REVERT: WF 38 LYS cc_start: 0.8848 (tttt) cc_final: 0.8488 (tptm) REVERT: WF 50 THR cc_start: 0.8855 (m) cc_final: 0.8595 (p) REVERT: WG 38 LYS cc_start: 0.8264 (tttt) cc_final: 0.7829 (tttp) REVERT: WG 40 GLU cc_start: 0.6974 (mp0) cc_final: 0.6697 (mp0) REVERT: WI 37 ASP cc_start: 0.8461 (p0) cc_final: 0.8096 (p0) REVERT: WI 38 LYS cc_start: 0.8694 (tttt) cc_final: 0.8065 (tptt) REVERT: WK 18 ASN cc_start: 0.7648 (t0) cc_final: 0.7174 (t0) REVERT: WK 54 LYS cc_start: 0.8360 (tttt) cc_final: 0.7792 (ttmt) REVERT: WK 60 TYR cc_start: 0.8431 (t80) cc_final: 0.7886 (t80) REVERT: WK 69 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8171 (mt-10) REVERT: XA 45 GLN cc_start: 0.8898 (tt0) cc_final: 0.8473 (tt0) REVERT: XA 50 THR cc_start: 0.8582 (m) cc_final: 0.7961 (t) REVERT: XA 54 LYS cc_start: 0.9002 (tttt) cc_final: 0.8333 (tttp) REVERT: XC 56 ARG cc_start: 0.8218 (mtt90) cc_final: 0.7994 (ttm110) REVERT: XC 69 GLU cc_start: 0.8151 (tt0) cc_final: 0.7875 (tt0) REVERT: XD 13 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8737 (mm) REVERT: XE 50 THR cc_start: 0.8744 (m) cc_final: 0.8247 (p) REVERT: XE 54 LYS cc_start: 0.8955 (tttt) cc_final: 0.8311 (tttt) REVERT: XF 50 THR cc_start: 0.8847 (m) cc_final: 0.8590 (p) REVERT: XG 71 GLU cc_start: 0.7291 (mp0) cc_final: 0.7080 (mp0) REVERT: XH 50 THR cc_start: 0.8776 (m) cc_final: 0.8497 (t) REVERT: XI 37 ASP cc_start: 0.8636 (p0) cc_final: 0.8368 (p0) REVERT: XI 50 THR cc_start: 0.8348 (m) cc_final: 0.8056 (t) REVERT: XJ 10 ILE cc_start: 0.9360 (mt) cc_final: 0.9156 (mt) REVERT: XJ 20 ILE cc_start: 0.9080 (mp) cc_final: 0.8769 (mt) REVERT: XJ 56 ARG cc_start: 0.8318 (ttm-80) cc_final: 0.7917 (mtp85) REVERT: XJ 60 TYR cc_start: 0.8416 (t80) cc_final: 0.8176 (t80) REVERT: XK 18 ASN cc_start: 0.7799 (t0) cc_final: 0.7403 (t0) REVERT: XK 19 VAL cc_start: 0.7991 (t) cc_final: 0.7624 (m) REVERT: XK 54 LYS cc_start: 0.8578 (tttt) cc_final: 0.7952 (ttmt) REVERT: XK 60 TYR cc_start: 0.8496 (t80) cc_final: 0.8034 (t80) REVERT: XK 69 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8448 (mt-10) outliers start: 811 outliers final: 634 residues processed: 3864 average time/residue: 0.8835 time to fit residues: 6015.8187 Evaluate side-chains 4015 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 648 poor density : 3367 time to evaluate : 9.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 13 LEU Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AE residue 67 VAL Chi-restraints excluded: chain AF residue 8 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 6 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 37 ASP Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 49 HIS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 17 VAL Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BE residue 67 VAL Chi-restraints excluded: chain BF residue 13 LEU Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 58 LYS Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 6 ASP Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 17 VAL Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 13 LEU Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CF residue 13 LEU Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CG residue 58 LYS Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 6 ASP Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 13 LEU Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DG residue 15 ASP Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DJ residue 17 VAL Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 49 HIS Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EF residue 13 LEU Chi-restraints excluded: chain EG residue 15 ASP Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 17 VAL Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FC residue 48 GLU Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 13 LEU Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 58 LYS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 17 VAL Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 50 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 13 LEU Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 47 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 18 ASN Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 17 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HD residue 8 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 67 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 53 ILE Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 17 VAL Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 37 ASP Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 49 HIS Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 13 LEU Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 37 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IE residue 67 VAL Chi-restraints excluded: chain IF residue 13 LEU Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 17 VAL Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 58 LYS Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JF residue 13 LEU Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 17 VAL Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 13 LEU Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 15 ASP Chi-restraints excluded: chain KG residue 18 ASN Chi-restraints excluded: chain KH residue 13 LEU Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KJ residue 8 VAL Chi-restraints excluded: chain KJ residue 17 VAL Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 67 VAL Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LE residue 67 VAL Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LJ residue 17 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 13 LEU Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 49 HIS Chi-restraints excluded: chain MD residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 13 LEU Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 6 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 47 THR Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 17 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 13 LEU Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain ND residue 8 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 37 ASP Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 17 VAL Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 49 HIS Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OE residue 67 VAL Chi-restraints excluded: chain OF residue 13 LEU Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 53 ILE Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 17 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 50 THR Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 14 GLU Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 63 THR Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PE residue 67 VAL Chi-restraints excluded: chain PF residue 13 LEU Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PG residue 49 HIS Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 15 ASP Chi-restraints excluded: chain PJ residue 17 VAL Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 13 LEU Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QD residue 14 GLU Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 47 THR Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 58 LYS Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QJ residue 6 ASP Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 50 THR Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 13 LEU Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RG residue 58 LYS Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 6 ASP Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 17 VAL Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 49 HIS Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SF residue 13 LEU Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 6 ASP Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 17 VAL Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 50 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 13 LEU Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 49 HIS Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TG residue 37 ASP Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 37 ASP Chi-restraints excluded: chain TH residue 53 ILE Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 17 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 13 LEU Chi-restraints excluded: chain TK residue 50 THR Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 20 ILE Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 49 HIS Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UF residue 13 LEU Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VE residue 67 VAL Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 17 VAL Chi-restraints excluded: chain VJ residue 50 THR Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 50 THR Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WD residue 8 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WE residue 67 VAL Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WG residue 58 LYS Chi-restraints excluded: chain WG residue 71 GLU Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 50 THR Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 17 VAL Chi-restraints excluded: chain WJ residue 56 ARG Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 50 THR Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 50 THR Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 13 LEU Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 13 LEU Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XE residue 67 VAL Chi-restraints excluded: chain XF residue 8 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 17 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 50 THR Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 4.9990 chunk 1149 optimal weight: 6.9990 chunk 252 optimal weight: 1.9990 chunk 749 optimal weight: 10.0000 chunk 314 optimal weight: 4.9990 chunk 1277 optimal weight: 1.9990 chunk 1060 optimal weight: 8.9990 chunk 591 optimal weight: 10.0000 chunk 106 optimal weight: 20.0000 chunk 422 optimal weight: 7.9990 chunk 670 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BK 62 GLN CE 62 GLN DF 49 HIS EK 62 GLN FA 62 GLN FF 49 HIS FK 62 GLN GK 62 GLN IK 62 GLN KF 49 HIS KK 62 GLN MA 62 GLN MK 62 GLN RF 49 HIS SF 49 HIS UF 49 HIS VD 49 HIS VF 49 HIS XA 62 GLN XF 62 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.5295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 110880 Z= 0.327 Angle : 0.538 5.687 148896 Z= 0.296 Chirality : 0.051 0.179 18216 Planarity : 0.002 0.054 18744 Dihedral : 4.304 18.226 14520 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.33 % Favored : 99.67 % Rotamer: Outliers : 6.78 % Allowed : 26.76 % Favored : 66.46 % 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: -1.00 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.32 (0.06), residues: 8448 loop : -1.09 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISRF 49 PHE 0.026 0.002 PHEQH 7 TYR 0.024 0.004 TYRLK 60 ARG 0.009 0.001 ARGNG 56 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4288 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 823 poor density : 3465 time to evaluate : 10.726 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: AA 45 GLN cc_start: 0.8883 (tt0) cc_final: 0.8444 (tt0) REVERT: AA 50 THR cc_start: 0.8609 (m) cc_final: 0.7950 (t) REVERT: AA 54 LYS cc_start: 0.8969 (tttt) cc_final: 0.8493 (tttm) REVERT: AB 49 HIS cc_start: 0.6730 (m170) cc_final: 0.5893 (m170) REVERT: AB 50 THR cc_start: 0.9140 (m) cc_final: 0.8816 (p) REVERT: AC 56 ARG cc_start: 0.8298 (mtt90) cc_final: 0.7984 (ttm110) REVERT: AE 50 THR cc_start: 0.8737 (m) cc_final: 0.8283 (p) REVERT: AF 50 THR cc_start: 0.8823 (m) cc_final: 0.8565 (p) REVERT: AG 6 ASP cc_start: 0.7621 (OUTLIER) cc_final: 0.7078 (t70) REVERT: AH 50 THR cc_start: 0.9015 (m) cc_final: 0.8713 (t) REVERT: AI 50 THR cc_start: 0.8224 (m) cc_final: 0.7891 (t) REVERT: AI 54 LYS cc_start: 0.8439 (tttt) cc_final: 0.8186 (mtpp) REVERT: AJ 60 TYR cc_start: 0.8584 (t80) cc_final: 0.8325 (t80) REVERT: AK 18 ASN cc_start: 0.7670 (t0) cc_final: 0.7152 (t0) REVERT: AK 54 LYS cc_start: 0.8362 (tttt) cc_final: 0.7778 (ttmt) REVERT: AK 69 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8191 (mt-10) REVERT: BA 40 GLU cc_start: 0.7782 (mp0) cc_final: 0.6680 (mp0) REVERT: BA 45 GLN cc_start: 0.8894 (tt0) cc_final: 0.8428 (tt0) REVERT: BA 50 THR cc_start: 0.8679 (m) cc_final: 0.8141 (t) REVERT: BA 54 LYS cc_start: 0.8996 (tttt) cc_final: 0.8551 (tttp) REVERT: BB 50 THR cc_start: 0.9180 (m) cc_final: 0.8947 (p) REVERT: BC 56 ARG cc_start: 0.8301 (mtt90) cc_final: 0.7939 (ttm110) REVERT: BD 13 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8573 (mm) REVERT: BD 40 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8334 (tt0) REVERT: BD 56 ARG cc_start: 0.8346 (mtt90) cc_final: 0.7801 (mtp-110) REVERT: BE 50 THR cc_start: 0.8747 (m) cc_final: 0.8238 (p) REVERT: BE 56 ARG cc_start: 0.8369 (mtt90) cc_final: 0.8053 (mtt90) REVERT: BF 50 THR cc_start: 0.8736 (m) cc_final: 0.8465 (p) REVERT: BI 38 LYS cc_start: 0.8634 (tttt) cc_final: 0.8048 (tptt) REVERT: BI 50 THR cc_start: 0.8241 (m) cc_final: 0.7884 (t) REVERT: BJ 69 GLU cc_start: 0.8165 (tp30) cc_final: 0.7961 (mm-30) REVERT: BK 18 ASN cc_start: 0.8012 (t0) cc_final: 0.7633 (t0) REVERT: BK 54 LYS cc_start: 0.8400 (tttt) cc_final: 0.7753 (ttmt) REVERT: BK 60 TYR cc_start: 0.8493 (t80) cc_final: 0.8231 (t80) REVERT: BK 69 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8091 (mt-10) REVERT: CA 45 GLN cc_start: 0.8975 (tt0) cc_final: 0.8568 (tt0) REVERT: CA 50 THR cc_start: 0.8674 (m) cc_final: 0.8107 (t) REVERT: CA 54 LYS cc_start: 0.8999 (tttt) cc_final: 0.8406 (tttp) REVERT: CB 50 THR cc_start: 0.9013 (m) cc_final: 0.8699 (p) REVERT: CC 56 ARG cc_start: 0.8316 (mtt90) cc_final: 0.7951 (ttm110) REVERT: CD 13 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8275 (mm) REVERT: CD 40 GLU cc_start: 0.8551 (mt-10) cc_final: 0.8112 (tt0) REVERT: CE 40 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7834 (mt-10) REVERT: CE 50 THR cc_start: 0.8795 (m) cc_final: 0.8269 (p) REVERT: CF 40 GLU cc_start: 0.7763 (mt-10) cc_final: 0.7311 (mt-10) REVERT: CF 50 THR cc_start: 0.8831 (m) cc_final: 0.8589 (p) REVERT: CG 13 LEU cc_start: 0.9041 (mt) cc_final: 0.8770 (mp) REVERT: CI 50 THR cc_start: 0.8207 (m) cc_final: 0.7921 (t) REVERT: CK 18 ASN cc_start: 0.7662 (t0) cc_final: 0.7242 (t0) REVERT: CK 48 GLU cc_start: 0.8221 (pm20) cc_final: 0.7389 (pm20) REVERT: CK 54 LYS cc_start: 0.8333 (tttt) cc_final: 0.7769 (ttmt) REVERT: CK 69 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8470 (mt-10) REVERT: DA 45 GLN cc_start: 0.8929 (tt0) cc_final: 0.8553 (tt0) REVERT: DA 50 THR cc_start: 0.8655 (m) cc_final: 0.8124 (t) REVERT: DA 54 LYS cc_start: 0.9020 (tttt) cc_final: 0.8438 (tttp) REVERT: DC 56 ARG cc_start: 0.8321 (mtt90) cc_final: 0.7959 (ttm110) REVERT: DE 54 LYS cc_start: 0.8721 (tttt) cc_final: 0.8191 (ttmm) REVERT: DF 50 THR cc_start: 0.8682 (m) cc_final: 0.8376 (p) REVERT: DG 56 ARG cc_start: 0.8452 (mtt-85) cc_final: 0.8175 (ptp-110) REVERT: DI 38 LYS cc_start: 0.8749 (tttt) cc_final: 0.8102 (tptt) REVERT: DI 50 THR cc_start: 0.8248 (m) cc_final: 0.7897 (t) REVERT: DJ 69 GLU cc_start: 0.8186 (tp30) cc_final: 0.7940 (mm-30) REVERT: DK 38 LYS cc_start: 0.8264 (tptm) cc_final: 0.7852 (tptt) REVERT: DK 54 LYS cc_start: 0.8475 (tttt) cc_final: 0.7904 (ttmt) REVERT: DK 56 ARG cc_start: 0.8397 (mtt90) cc_final: 0.7998 (mtt90) REVERT: DK 69 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8206 (mt-10) REVERT: EA 45 GLN cc_start: 0.8935 (tt0) cc_final: 0.8514 (tt0) REVERT: EA 50 THR cc_start: 0.8616 (m) cc_final: 0.8110 (t) REVERT: EA 54 LYS cc_start: 0.9003 (tttt) cc_final: 0.8384 (tttp) REVERT: EB 50 THR cc_start: 0.9190 (m) cc_final: 0.8894 (p) REVERT: EC 56 ARG cc_start: 0.8243 (mtt90) cc_final: 0.7978 (ttm110) REVERT: ED 40 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8042 (tt0) REVERT: EE 40 GLU cc_start: 0.8372 (mt-10) cc_final: 0.7929 (mt-10) REVERT: EE 50 THR cc_start: 0.8869 (m) cc_final: 0.8295 (p) REVERT: EE 54 LYS cc_start: 0.8862 (tttt) cc_final: 0.8321 (ttmm) REVERT: EF 50 THR cc_start: 0.8751 (m) cc_final: 0.8458 (p) REVERT: EH 50 THR cc_start: 0.8832 (m) cc_final: 0.8542 (t) REVERT: EI 14 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8158 (mm-30) REVERT: EI 38 LYS cc_start: 0.8431 (tttt) cc_final: 0.7987 (tptt) REVERT: EI 50 THR cc_start: 0.8202 (m) cc_final: 0.7904 (t) REVERT: EK 18 ASN cc_start: 0.7938 (t0) cc_final: 0.7494 (t0) REVERT: EK 19 VAL cc_start: 0.8148 (t) cc_final: 0.7806 (m) REVERT: EK 50 THR cc_start: 0.8544 (m) cc_final: 0.7606 (p) REVERT: EK 54 LYS cc_start: 0.8393 (tttt) cc_final: 0.7819 (ttmt) REVERT: EK 60 TYR cc_start: 0.8407 (t80) cc_final: 0.8061 (t80) REVERT: EK 69 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8182 (mt-10) REVERT: FA 45 GLN cc_start: 0.8873 (tt0) cc_final: 0.8445 (tt0) REVERT: FA 50 THR cc_start: 0.8662 (m) cc_final: 0.8074 (t) REVERT: FA 54 LYS cc_start: 0.8996 (tttt) cc_final: 0.8383 (tttp) REVERT: FC 56 ARG cc_start: 0.8361 (mtt90) cc_final: 0.7953 (ttm110) REVERT: FD 71 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6945 (mm-30) REVERT: FE 40 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7726 (mt-10) REVERT: FE 50 THR cc_start: 0.8894 (m) cc_final: 0.8350 (p) REVERT: FE 54 LYS cc_start: 0.8766 (tttt) cc_final: 0.8318 (ttmm) REVERT: FF 38 LYS cc_start: 0.8949 (tttt) cc_final: 0.8593 (tptm) REVERT: FF 50 THR cc_start: 0.8700 (m) cc_final: 0.8464 (p) REVERT: FI 50 THR cc_start: 0.8263 (m) cc_final: 0.7931 (t) REVERT: FK 18 ASN cc_start: 0.7814 (t0) cc_final: 0.7355 (t0) REVERT: FK 54 LYS cc_start: 0.8391 (tttt) cc_final: 0.7783 (ttmt) REVERT: FK 60 TYR cc_start: 0.8394 (t80) cc_final: 0.7922 (t80) REVERT: FK 69 GLU cc_start: 0.8508 (mt-10) cc_final: 0.8185 (mt-10) REVERT: GA 45 GLN cc_start: 0.8895 (tt0) cc_final: 0.8400 (tt0) REVERT: GA 50 THR cc_start: 0.8650 (m) cc_final: 0.8121 (t) REVERT: GA 54 LYS cc_start: 0.9000 (tttt) cc_final: 0.8516 (tttp) REVERT: GB 50 THR cc_start: 0.9156 (m) cc_final: 0.8934 (p) REVERT: GC 56 ARG cc_start: 0.8305 (mtt90) cc_final: 0.7937 (ttm110) REVERT: GE 50 THR cc_start: 0.8546 (m) cc_final: 0.8161 (p) REVERT: GE 54 LYS cc_start: 0.8567 (tttt) cc_final: 0.8325 (ttmm) REVERT: GF 38 LYS cc_start: 0.8790 (tttm) cc_final: 0.8507 (tptm) REVERT: GF 50 THR cc_start: 0.8850 (m) cc_final: 0.8578 (p) REVERT: GG 14 GLU cc_start: 0.7722 (pp20) cc_final: 0.7235 (pt0) REVERT: GG 15 ASP cc_start: 0.7468 (t0) cc_final: 0.7258 (t0) REVERT: GH 50 THR cc_start: 0.8720 (m) cc_final: 0.8450 (t) REVERT: GI 37 ASP cc_start: 0.7422 (m-30) cc_final: 0.6986 (m-30) REVERT: GI 38 LYS cc_start: 0.8561 (tttt) cc_final: 0.8261 (tptt) REVERT: GI 40 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6135 (mt-10) REVERT: GI 50 THR cc_start: 0.8067 (m) cc_final: 0.7823 (t) REVERT: GK 18 ASN cc_start: 0.7989 (t0) cc_final: 0.7628 (t0) REVERT: GK 19 VAL cc_start: 0.8041 (t) cc_final: 0.7671 (m) REVERT: GK 54 LYS cc_start: 0.8397 (tttt) cc_final: 0.7723 (ttmt) REVERT: GK 60 TYR cc_start: 0.8445 (t80) cc_final: 0.8175 (t80) REVERT: GK 69 GLU cc_start: 0.8505 (mt-10) cc_final: 0.8168 (mt-10) REVERT: HA 45 GLN cc_start: 0.8898 (tt0) cc_final: 0.8423 (tt0) REVERT: HA 48 GLU cc_start: 0.6871 (pm20) cc_final: 0.6545 (pm20) REVERT: HA 50 THR cc_start: 0.8657 (m) cc_final: 0.8129 (t) REVERT: HA 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8457 (tttp) REVERT: HC 56 ARG cc_start: 0.8316 (mtt90) cc_final: 0.7955 (ttm110) REVERT: HE 50 THR cc_start: 0.8808 (m) cc_final: 0.8289 (p) REVERT: HF 50 THR cc_start: 0.8799 (m) cc_final: 0.8509 (p) REVERT: HI 37 ASP cc_start: 0.7363 (m-30) cc_final: 0.6900 (m-30) REVERT: HI 38 LYS cc_start: 0.8622 (tttt) cc_final: 0.8249 (tptt) REVERT: HI 40 GLU cc_start: 0.6932 (mt-10) cc_final: 0.6009 (mt-10) REVERT: HI 50 THR cc_start: 0.8131 (m) cc_final: 0.7789 (t) REVERT: HJ 37 ASP cc_start: 0.8332 (p0) cc_final: 0.8103 (p0) REVERT: HK 18 ASN cc_start: 0.7670 (t0) cc_final: 0.7267 (t0) REVERT: HK 19 VAL cc_start: 0.8230 (t) cc_final: 0.7803 (m) REVERT: HK 48 GLU cc_start: 0.7581 (pm20) cc_final: 0.7378 (pm20) REVERT: HK 49 HIS cc_start: 0.7252 (m-70) cc_final: 0.6765 (m170) REVERT: HK 54 LYS cc_start: 0.8425 (tttt) cc_final: 0.7818 (ttmt) REVERT: HK 69 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8193 (mt-10) REVERT: IA 45 GLN cc_start: 0.8912 (tt0) cc_final: 0.8460 (tt0) REVERT: IA 50 THR cc_start: 0.8711 (m) cc_final: 0.8162 (t) REVERT: IA 54 LYS cc_start: 0.9042 (tttt) cc_final: 0.8607 (tttp) REVERT: IA 71 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7207 (mm-30) REVERT: IB 40 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7392 (mt-10) REVERT: IB 50 THR cc_start: 0.9073 (m) cc_final: 0.8769 (p) REVERT: IC 15 ASP cc_start: 0.7258 (t0) cc_final: 0.7040 (t0) REVERT: IC 56 ARG cc_start: 0.8239 (mtt-85) cc_final: 0.7739 (ttm110) REVERT: ID 13 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8611 (mm) REVERT: ID 38 LYS cc_start: 0.8636 (tttp) cc_final: 0.8089 (tptt) REVERT: IE 48 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7598 (mm-30) REVERT: IE 50 THR cc_start: 0.8745 (m) cc_final: 0.8226 (p) REVERT: IE 54 LYS cc_start: 0.8851 (tttt) cc_final: 0.8061 (ttmm) REVERT: IF 38 LYS cc_start: 0.8853 (tttm) cc_final: 0.8483 (tptm) REVERT: IF 50 THR cc_start: 0.8861 (m) cc_final: 0.8572 (p) REVERT: IG 14 GLU cc_start: 0.7673 (pp20) cc_final: 0.7184 (pt0) REVERT: IH 50 THR cc_start: 0.8742 (m) cc_final: 0.8461 (t) REVERT: II 38 LYS cc_start: 0.8582 (tttt) cc_final: 0.8160 (tptt) REVERT: II 50 THR cc_start: 0.8215 (m) cc_final: 0.7942 (t) REVERT: IJ 20 ILE cc_start: 0.9083 (mp) cc_final: 0.8840 (mt) REVERT: IK 18 ASN cc_start: 0.8066 (t0) cc_final: 0.7625 (t0) REVERT: IK 19 VAL cc_start: 0.8077 (t) cc_final: 0.7671 (m) REVERT: IK 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.7721 (ttmt) REVERT: IK 60 TYR cc_start: 0.8455 (t80) cc_final: 0.8131 (t80) REVERT: IK 69 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8218 (mt-10) REVERT: JA 40 GLU cc_start: 0.8015 (tt0) cc_final: 0.7673 (tt0) REVERT: JA 45 GLN cc_start: 0.9015 (tt0) cc_final: 0.8734 (tt0) REVERT: JA 50 THR cc_start: 0.8829 (m) cc_final: 0.8138 (t) REVERT: JA 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8385 (tttp) REVERT: JC 56 ARG cc_start: 0.8311 (mtt90) cc_final: 0.7996 (ttm110) REVERT: JD 13 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8537 (mm) REVERT: JD 56 ARG cc_start: 0.8178 (mtt90) cc_final: 0.7859 (mtp-110) REVERT: JE 50 THR cc_start: 0.8699 (m) cc_final: 0.8195 (p) REVERT: JF 50 THR cc_start: 0.8850 (m) cc_final: 0.8573 (p) REVERT: JI 37 ASP cc_start: 0.7329 (m-30) cc_final: 0.7077 (m-30) REVERT: JI 40 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6196 (mt-10) REVERT: JI 50 THR cc_start: 0.8336 (m) cc_final: 0.8013 (t) REVERT: JJ 37 ASP cc_start: 0.8320 (p0) cc_final: 0.8100 (p0) REVERT: JK 19 VAL cc_start: 0.8433 (t) cc_final: 0.8229 (m) REVERT: JK 54 LYS cc_start: 0.8483 (tttt) cc_final: 0.7973 (ttmt) REVERT: JK 69 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8199 (mt-10) REVERT: KA 45 GLN cc_start: 0.8848 (tt0) cc_final: 0.8446 (tt0) REVERT: KA 50 THR cc_start: 0.8711 (m) cc_final: 0.8155 (t) REVERT: KA 54 LYS cc_start: 0.9010 (tttt) cc_final: 0.8474 (tttp) REVERT: KB 50 THR cc_start: 0.9169 (m) cc_final: 0.8864 (p) REVERT: KC 56 ARG cc_start: 0.8341 (mtt90) cc_final: 0.7967 (ttm110) REVERT: KE 40 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8111 (mt-10) REVERT: KE 68 ILE cc_start: 0.9008 (OUTLIER) cc_final: 0.8615 (pt) REVERT: KF 50 THR cc_start: 0.8798 (m) cc_final: 0.8567 (p) REVERT: KG 37 ASP cc_start: 0.7767 (m-30) cc_final: 0.7157 (p0) REVERT: KI 50 THR cc_start: 0.8170 (m) cc_final: 0.7867 (t) REVERT: KI 54 LYS cc_start: 0.8172 (tttt) cc_final: 0.7656 (ttmt) REVERT: KJ 10 ILE cc_start: 0.9360 (mt) cc_final: 0.9123 (mt) REVERT: KJ 20 ILE cc_start: 0.9136 (mp) cc_final: 0.8868 (mt) REVERT: KK 18 ASN cc_start: 0.7898 (t0) cc_final: 0.7570 (t0) REVERT: KK 19 VAL cc_start: 0.8138 (t) cc_final: 0.7824 (m) REVERT: KK 54 LYS cc_start: 0.8400 (tttt) cc_final: 0.7826 (ttmt) REVERT: KK 60 TYR cc_start: 0.8398 (t80) cc_final: 0.7893 (t80) REVERT: KK 69 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8224 (mt-10) REVERT: LA 45 GLN cc_start: 0.8898 (tt0) cc_final: 0.8458 (tt0) REVERT: LA 50 THR cc_start: 0.8609 (m) cc_final: 0.8275 (p) REVERT: LA 54 LYS cc_start: 0.8997 (tttt) cc_final: 0.8351 (tttp) REVERT: LC 15 ASP cc_start: 0.7340 (t0) cc_final: 0.7128 (t0) REVERT: LC 56 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7934 (ttm110) REVERT: LD 56 ARG cc_start: 0.8315 (mtt90) cc_final: 0.8048 (mtp-110) REVERT: LD 67 VAL cc_start: 0.8710 (OUTLIER) cc_final: 0.8472 (p) REVERT: LE 48 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7315 (mm-30) REVERT: LE 50 THR cc_start: 0.8838 (m) cc_final: 0.8306 (p) REVERT: LF 50 THR cc_start: 0.8718 (m) cc_final: 0.8425 (p) REVERT: LG 37 ASP cc_start: 0.8744 (p0) cc_final: 0.6878 (p0) REVERT: LG 40 GLU cc_start: 0.6766 (mp0) cc_final: 0.5768 (mp0) REVERT: LI 37 ASP cc_start: 0.7373 (m-30) cc_final: 0.7143 (t0) REVERT: LI 38 LYS cc_start: 0.8540 (tttt) cc_final: 0.7918 (tptt) REVERT: LI 50 THR cc_start: 0.8294 (m) cc_final: 0.7953 (t) REVERT: LJ 10 ILE cc_start: 0.9406 (mt) cc_final: 0.9126 (mt) REVERT: LJ 60 TYR cc_start: 0.8182 (t80) cc_final: 0.7145 (t80) REVERT: LJ 69 GLU cc_start: 0.8046 (tp30) cc_final: 0.7729 (tp30) REVERT: LK 18 ASN cc_start: 0.7999 (t0) cc_final: 0.7672 (t0) REVERT: LK 19 VAL cc_start: 0.8270 (t) cc_final: 0.7987 (m) REVERT: LK 54 LYS cc_start: 0.8522 (tttt) cc_final: 0.7975 (ttmt) REVERT: LK 69 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8459 (mt-10) REVERT: MA 45 GLN cc_start: 0.8878 (tt0) cc_final: 0.8452 (tt0) REVERT: MA 50 THR cc_start: 0.8661 (m) cc_final: 0.8079 (t) REVERT: MA 54 LYS cc_start: 0.8994 (tttt) cc_final: 0.8447 (tttp) REVERT: MB 54 LYS cc_start: 0.8490 (OUTLIER) cc_final: 0.8035 (ttmm) REVERT: MC 40 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7599 (mt-10) REVERT: MC 56 ARG cc_start: 0.8327 (mtt90) cc_final: 0.7964 (ttm110) REVERT: ME 50 THR cc_start: 0.8822 (m) cc_final: 0.8298 (p) REVERT: ME 56 ARG cc_start: 0.8523 (mtt90) cc_final: 0.7589 (mtt90) REVERT: MF 50 THR cc_start: 0.8722 (m) cc_final: 0.8442 (p) REVERT: MG 6 ASP cc_start: 0.7789 (OUTLIER) cc_final: 0.7381 (t70) REVERT: MI 14 GLU cc_start: 0.8249 (mm-30) cc_final: 0.8027 (mm-30) REVERT: MI 37 ASP cc_start: 0.7487 (m-30) cc_final: 0.6997 (m-30) REVERT: MI 38 LYS cc_start: 0.8582 (tttt) cc_final: 0.8322 (tptt) REVERT: MI 40 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6124 (mt-10) REVERT: MI 50 THR cc_start: 0.8117 (m) cc_final: 0.7846 (t) REVERT: MI 54 LYS cc_start: 0.8165 (tttt) cc_final: 0.7629 (ttmt) REVERT: MK 18 ASN cc_start: 0.8092 (t0) cc_final: 0.7665 (t0) REVERT: MK 19 VAL cc_start: 0.8160 (t) cc_final: 0.7783 (m) REVERT: MK 54 LYS cc_start: 0.8464 (tttt) cc_final: 0.7783 (ttmt) REVERT: MK 56 ARG cc_start: 0.8369 (mtt90) cc_final: 0.8103 (mtt90) REVERT: MK 60 TYR cc_start: 0.8258 (t80) cc_final: 0.7893 (t80) REVERT: NA 45 GLN cc_start: 0.8890 (tt0) cc_final: 0.8435 (tt0) REVERT: NA 50 THR cc_start: 0.8640 (m) cc_final: 0.8122 (t) REVERT: NA 54 LYS cc_start: 0.9019 (tttt) cc_final: 0.8433 (tttp) REVERT: NC 56 ARG cc_start: 0.8320 (mtt90) cc_final: 0.7919 (ttm110) REVERT: NE 40 GLU cc_start: 0.8245 (mt-10) cc_final: 0.7776 (mt-10) REVERT: NE 50 THR cc_start: 0.8818 (m) cc_final: 0.8270 (p) REVERT: NE 54 LYS cc_start: 0.8565 (tttt) cc_final: 0.8304 (ttmm) REVERT: NF 40 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7432 (mt-10) REVERT: NF 50 THR cc_start: 0.8846 (m) cc_final: 0.8591 (p) REVERT: NG 56 ARG cc_start: 0.8446 (mtt90) cc_final: 0.8228 (mtt90) REVERT: NI 14 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8195 (mm-30) REVERT: NI 37 ASP cc_start: 0.7381 (m-30) cc_final: 0.6955 (m-30) REVERT: NI 38 LYS cc_start: 0.8581 (tttt) cc_final: 0.8244 (tptt) REVERT: NI 40 GLU cc_start: 0.6917 (mt-10) cc_final: 0.6081 (mt-10) REVERT: NI 50 THR cc_start: 0.8116 (m) cc_final: 0.7787 (t) REVERT: NJ 69 GLU cc_start: 0.8394 (tp30) cc_final: 0.8066 (mm-30) REVERT: NK 18 ASN cc_start: 0.7823 (t0) cc_final: 0.7405 (t0) REVERT: NK 49 HIS cc_start: 0.7248 (m-70) cc_final: 0.6733 (m170) REVERT: NK 54 LYS cc_start: 0.8364 (tttt) cc_final: 0.7785 (ttmt) REVERT: NK 60 TYR cc_start: 0.8463 (t80) cc_final: 0.7875 (t80) REVERT: NK 69 GLU cc_start: 0.8713 (mt-10) cc_final: 0.8422 (mt-10) REVERT: OA 45 GLN cc_start: 0.8871 (tt0) cc_final: 0.8452 (tt0) REVERT: OA 50 THR cc_start: 0.8855 (m) cc_final: 0.8169 (t) REVERT: OA 54 LYS cc_start: 0.8976 (tttt) cc_final: 0.8512 (tttm) REVERT: OB 49 HIS cc_start: 0.6661 (m170) cc_final: 0.5870 (m170) REVERT: OB 50 THR cc_start: 0.9139 (m) cc_final: 0.8814 (p) REVERT: OC 56 ARG cc_start: 0.8261 (mtt90) cc_final: 0.7986 (ttm110) REVERT: OE 50 THR cc_start: 0.8641 (m) cc_final: 0.8273 (p) REVERT: OE 54 LYS cc_start: 0.8763 (tttt) cc_final: 0.8351 (ttmm) REVERT: OF 38 LYS cc_start: 0.8739 (tttm) cc_final: 0.8352 (tptm) REVERT: OF 50 THR cc_start: 0.8757 (m) cc_final: 0.8489 (p) REVERT: OG 40 GLU cc_start: 0.6420 (mp0) cc_final: 0.5660 (mp0) REVERT: OI 14 GLU cc_start: 0.8368 (mm-30) cc_final: 0.7990 (mm-30) REVERT: OI 40 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6595 (mt-10) REVERT: OI 50 THR cc_start: 0.8393 (m) cc_final: 0.8049 (t) REVERT: OJ 10 ILE cc_start: 0.9323 (mt) cc_final: 0.9084 (mt) REVERT: OJ 60 TYR cc_start: 0.8474 (t80) cc_final: 0.8227 (t80) REVERT: OK 18 ASN cc_start: 0.7764 (t0) cc_final: 0.7410 (t0) REVERT: OK 48 GLU cc_start: 0.8599 (pm20) cc_final: 0.8345 (pm20) REVERT: OK 49 HIS cc_start: 0.7342 (m-70) cc_final: 0.6596 (m-70) REVERT: OK 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.7771 (ttmt) REVERT: OK 69 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8143 (mt-10) REVERT: PA 45 GLN cc_start: 0.9035 (tt0) cc_final: 0.8758 (tt0) REVERT: PA 50 THR cc_start: 0.8655 (m) cc_final: 0.7964 (t) REVERT: PA 54 LYS cc_start: 0.9033 (tttt) cc_final: 0.8335 (tttp) REVERT: PB 49 HIS cc_start: 0.6800 (m170) cc_final: 0.5967 (m170) REVERT: PB 50 THR cc_start: 0.9160 (m) cc_final: 0.8845 (p) REVERT: PC 50 THR cc_start: 0.8974 (m) cc_final: 0.8570 (p) REVERT: PC 56 ARG cc_start: 0.8293 (mtt90) cc_final: 0.7942 (ttm110) REVERT: PE 40 GLU cc_start: 0.8284 (mt-10) cc_final: 0.7801 (mt-10) REVERT: PE 50 THR cc_start: 0.8729 (m) cc_final: 0.8224 (p) REVERT: PF 40 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7625 (mt-10) REVERT: PF 50 THR cc_start: 0.8837 (m) cc_final: 0.8594 (p) REVERT: PH 50 THR cc_start: 0.8803 (m) cc_final: 0.8553 (t) REVERT: PI 37 ASP cc_start: 0.7588 (m-30) cc_final: 0.7064 (m-30) REVERT: PI 38 LYS cc_start: 0.8584 (tttt) cc_final: 0.8266 (tptt) REVERT: PI 40 GLU cc_start: 0.7388 (mt-10) cc_final: 0.6801 (mt-10) REVERT: PI 50 THR cc_start: 0.8329 (m) cc_final: 0.7953 (t) REVERT: PK 18 ASN cc_start: 0.7822 (t0) cc_final: 0.7232 (t0) REVERT: PK 19 VAL cc_start: 0.8222 (t) cc_final: 0.7744 (m) REVERT: PK 54 LYS cc_start: 0.8367 (tttt) cc_final: 0.7755 (ttmt) REVERT: PK 56 ARG cc_start: 0.8414 (mtt90) cc_final: 0.7641 (mtt90) REVERT: PK 60 TYR cc_start: 0.8465 (t80) cc_final: 0.7987 (t80) REVERT: PK 69 GLU cc_start: 0.8754 (mt-10) cc_final: 0.8416 (mt-10) REVERT: QA 54 LYS cc_start: 0.8999 (tttt) cc_final: 0.8435 (tttp) REVERT: QB 49 HIS cc_start: 0.6585 (m170) cc_final: 0.5812 (m170) REVERT: QB 50 THR cc_start: 0.9158 (m) cc_final: 0.8816 (p) REVERT: QC 56 ARG cc_start: 0.8334 (mtt90) cc_final: 0.7980 (ttm110) REVERT: QE 54 LYS cc_start: 0.8763 (tttt) cc_final: 0.8371 (ttmm) REVERT: QF 50 THR cc_start: 0.8700 (m) cc_final: 0.8427 (p) REVERT: QI 50 THR cc_start: 0.8149 (m) cc_final: 0.7862 (t) REVERT: QI 54 LYS cc_start: 0.8164 (tttt) cc_final: 0.7719 (ttmt) REVERT: QJ 10 ILE cc_start: 0.9375 (mt) cc_final: 0.9147 (mp) REVERT: QJ 20 ILE cc_start: 0.9172 (mp) cc_final: 0.8859 (mt) REVERT: QK 54 LYS cc_start: 0.8571 (tttt) cc_final: 0.8022 (ttmt) REVERT: QK 56 ARG cc_start: 0.8301 (mtt90) cc_final: 0.8087 (mtt90) REVERT: QK 69 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8233 (mt-10) REVERT: RA 40 GLU cc_start: 0.7336 (mp0) cc_final: 0.6782 (mp0) REVERT: RA 45 GLN cc_start: 0.8855 (tt0) cc_final: 0.8386 (tt0) REVERT: RA 50 THR cc_start: 0.8718 (m) cc_final: 0.8142 (t) REVERT: RA 54 LYS cc_start: 0.8978 (tttt) cc_final: 0.8378 (tttp) REVERT: RB 50 THR cc_start: 0.9174 (m) cc_final: 0.8940 (p) REVERT: RC 56 ARG cc_start: 0.8227 (mtt90) cc_final: 0.7920 (ttm110) REVERT: RD 60 TYR cc_start: 0.7832 (t80) cc_final: 0.7525 (t80) REVERT: RE 50 THR cc_start: 0.8754 (m) cc_final: 0.8231 (p) REVERT: RF 50 THR cc_start: 0.8805 (m) cc_final: 0.8549 (p) REVERT: RG 14 GLU cc_start: 0.7750 (pp20) cc_final: 0.7217 (pt0) REVERT: RH 50 THR cc_start: 0.8764 (m) cc_final: 0.8489 (t) REVERT: RI 37 ASP cc_start: 0.7412 (m-30) cc_final: 0.6700 (m-30) REVERT: RI 38 LYS cc_start: 0.8364 (tttt) cc_final: 0.8003 (tptt) REVERT: RI 40 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6492 (mt-10) REVERT: RI 50 THR cc_start: 0.8192 (m) cc_final: 0.7821 (t) REVERT: RJ 37 ASP cc_start: 0.8332 (p0) cc_final: 0.8092 (p0) REVERT: RK 18 ASN cc_start: 0.7524 (t0) cc_final: 0.7174 (t0) REVERT: RK 48 GLU cc_start: 0.8264 (pm20) cc_final: 0.7416 (pm20) REVERT: RK 54 LYS cc_start: 0.8542 (tttt) cc_final: 0.7967 (ttmt) REVERT: RK 60 TYR cc_start: 0.8532 (t80) cc_final: 0.8086 (t80) REVERT: RK 69 GLU cc_start: 0.8678 (mt-10) cc_final: 0.8395 (mt-10) REVERT: SA 45 GLN cc_start: 0.8981 (tt0) cc_final: 0.8607 (tt0) REVERT: SA 50 THR cc_start: 0.8653 (m) cc_final: 0.8069 (t) REVERT: SA 54 LYS cc_start: 0.8986 (tttt) cc_final: 0.8339 (tttp) REVERT: SC 56 ARG cc_start: 0.8230 (mtt90) cc_final: 0.7944 (ttm110) REVERT: SE 40 GLU cc_start: 0.8335 (mt-10) cc_final: 0.7849 (mt-10) REVERT: SE 50 THR cc_start: 0.8892 (m) cc_final: 0.8339 (p) REVERT: SE 54 LYS cc_start: 0.8854 (tttt) cc_final: 0.8445 (ttmm) REVERT: SE 68 ILE cc_start: 0.9032 (OUTLIER) cc_final: 0.8579 (pt) REVERT: SF 50 THR cc_start: 0.8710 (m) cc_final: 0.8460 (p) REVERT: SG 6 ASP cc_start: 0.7850 (OUTLIER) cc_final: 0.7345 (t70) REVERT: SI 50 THR cc_start: 0.8272 (m) cc_final: 0.7960 (t) REVERT: SJ 69 GLU cc_start: 0.8232 (tp30) cc_final: 0.7548 (mp0) REVERT: SK 54 LYS cc_start: 0.8477 (tttt) cc_final: 0.8016 (ttmt) REVERT: SK 60 TYR cc_start: 0.8384 (t80) cc_final: 0.7729 (t80) REVERT: TA 45 GLN cc_start: 0.8978 (tt0) cc_final: 0.8510 (tt0) REVERT: TA 50 THR cc_start: 0.8886 (m) cc_final: 0.8189 (t) REVERT: TA 54 LYS cc_start: 0.9049 (tttt) cc_final: 0.8274 (tttp) REVERT: TB 50 THR cc_start: 0.9167 (m) cc_final: 0.8888 (p) REVERT: TE 50 THR cc_start: 0.8536 (m) cc_final: 0.8168 (p) REVERT: TE 54 LYS cc_start: 0.8975 (tttt) cc_final: 0.8370 (ttmm) REVERT: TF 38 LYS cc_start: 0.8821 (tttm) cc_final: 0.8353 (tptm) REVERT: TF 50 THR cc_start: 0.8783 (m) cc_final: 0.8479 (p) REVERT: TG 40 GLU cc_start: 0.6681 (mp0) cc_final: 0.5690 (mp0) REVERT: TH 50 THR cc_start: 0.9007 (m) cc_final: 0.8753 (t) REVERT: TI 50 THR cc_start: 0.8267 (m) cc_final: 0.7898 (t) REVERT: TJ 10 ILE cc_start: 0.9379 (mt) cc_final: 0.9164 (mt) REVERT: TJ 60 TYR cc_start: 0.8614 (t80) cc_final: 0.8394 (t80) REVERT: TK 54 LYS cc_start: 0.8469 (tttt) cc_final: 0.7995 (ttmt) REVERT: TK 60 TYR cc_start: 0.8555 (t80) cc_final: 0.8071 (t80) REVERT: TK 69 GLU cc_start: 0.8715 (mt-10) cc_final: 0.8449 (mt-10) REVERT: UA 45 GLN cc_start: 0.8895 (tt0) cc_final: 0.8422 (tt0) REVERT: UA 50 THR cc_start: 0.8713 (m) cc_final: 0.8177 (t) REVERT: UA 54 LYS cc_start: 0.9002 (tttt) cc_final: 0.8500 (tttp) REVERT: UB 50 THR cc_start: 0.9087 (m) cc_final: 0.8805 (p) REVERT: UC 14 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7484 (pm20) REVERT: UE 40 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7789 (mt-10) REVERT: UE 50 THR cc_start: 0.8871 (m) cc_final: 0.8305 (p) REVERT: UE 54 LYS cc_start: 0.8553 (tttt) cc_final: 0.8320 (ttmm) REVERT: UF 50 THR cc_start: 0.8828 (m) cc_final: 0.8589 (p) REVERT: UH 50 THR cc_start: 0.8794 (m) cc_final: 0.8522 (t) REVERT: UI 14 GLU cc_start: 0.8471 (mm-30) cc_final: 0.8072 (mm-30) REVERT: UI 37 ASP cc_start: 0.7432 (m-30) cc_final: 0.7022 (m-30) REVERT: UI 38 LYS cc_start: 0.8561 (tttt) cc_final: 0.8240 (tptt) REVERT: UI 40 GLU cc_start: 0.6958 (mt-10) cc_final: 0.6150 (mt-10) REVERT: UI 50 THR cc_start: 0.8156 (m) cc_final: 0.7826 (t) REVERT: UJ 60 TYR cc_start: 0.8513 (t80) cc_final: 0.8293 (t80) REVERT: UK 18 ASN cc_start: 0.7846 (t0) cc_final: 0.7410 (t0) REVERT: UK 48 GLU cc_start: 0.7922 (pm20) cc_final: 0.7283 (pm20) REVERT: UK 49 HIS cc_start: 0.7182 (m-70) cc_final: 0.6464 (m-70) REVERT: UK 54 LYS cc_start: 0.8332 (tttt) cc_final: 0.7782 (ttmt) REVERT: UK 60 TYR cc_start: 0.8505 (t80) cc_final: 0.8211 (t80) REVERT: VA 45 GLN cc_start: 0.8922 (tt0) cc_final: 0.8708 (tt0) REVERT: VA 50 THR cc_start: 0.8834 (m) cc_final: 0.8131 (t) REVERT: VA 54 LYS cc_start: 0.9074 (tttt) cc_final: 0.8470 (mtpp) REVERT: VB 49 HIS cc_start: 0.6681 (m170) cc_final: 0.5871 (m170) REVERT: VB 50 THR cc_start: 0.9152 (m) cc_final: 0.8842 (p) REVERT: VC 56 ARG cc_start: 0.8239 (mtt90) cc_final: 0.7965 (ttm110) REVERT: VE 48 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7410 (mm-30) REVERT: VE 50 THR cc_start: 0.8735 (m) cc_final: 0.8177 (p) REVERT: VE 54 LYS cc_start: 0.8977 (tttt) cc_final: 0.8415 (ttmm) REVERT: VF 40 GLU cc_start: 0.7862 (mt-10) cc_final: 0.7480 (mt-10) REVERT: VF 50 THR cc_start: 0.8713 (m) cc_final: 0.8466 (p) REVERT: VG 56 ARG cc_start: 0.8474 (mtt-85) cc_final: 0.8192 (ptp-110) REVERT: VI 37 ASP cc_start: 0.8645 (p0) cc_final: 0.7673 (p0) REVERT: VI 40 GLU cc_start: 0.6840 (mt-10) cc_final: 0.6371 (mt-10) REVERT: VI 50 THR cc_start: 0.8273 (m) cc_final: 0.7940 (t) REVERT: VI 54 LYS cc_start: 0.8120 (tttt) cc_final: 0.7620 (ttmt) REVERT: VK 18 ASN cc_start: 0.7620 (t0) cc_final: 0.7202 (t0) REVERT: VK 38 LYS cc_start: 0.8354 (tptm) cc_final: 0.8098 (tptm) REVERT: VK 54 LYS cc_start: 0.8302 (tttt) cc_final: 0.7817 (ttmt) REVERT: VK 69 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8175 (mt-10) REVERT: WA 45 GLN cc_start: 0.8958 (tt0) cc_final: 0.8546 (tt0) REVERT: WA 50 THR cc_start: 0.8867 (m) cc_final: 0.8207 (t) REVERT: WA 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8343 (tttp) REVERT: WB 50 THR cc_start: 0.8945 (m) cc_final: 0.8581 (p) REVERT: WC 50 THR cc_start: 0.8897 (m) cc_final: 0.8471 (p) REVERT: WC 56 ARG cc_start: 0.8078 (mtt-85) cc_final: 0.7711 (ttm110) REVERT: WD 67 VAL cc_start: 0.8689 (OUTLIER) cc_final: 0.8431 (p) REVERT: WE 50 THR cc_start: 0.8890 (m) cc_final: 0.8412 (p) REVERT: WF 38 LYS cc_start: 0.8836 (tttt) cc_final: 0.8484 (tptm) REVERT: WF 40 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7622 (mt-10) REVERT: WF 50 THR cc_start: 0.8838 (m) cc_final: 0.8560 (p) REVERT: WG 38 LYS cc_start: 0.8233 (tttt) cc_final: 0.7792 (tttp) REVERT: WG 40 GLU cc_start: 0.6969 (mp0) cc_final: 0.6656 (mp0) REVERT: WI 37 ASP cc_start: 0.8452 (p0) cc_final: 0.8122 (p0) REVERT: WI 38 LYS cc_start: 0.8719 (tttt) cc_final: 0.8061 (tptt) REVERT: WK 18 ASN cc_start: 0.7805 (t0) cc_final: 0.7411 (t0) REVERT: WK 19 VAL cc_start: 0.8078 (t) cc_final: 0.7667 (m) REVERT: WK 54 LYS cc_start: 0.8369 (tttt) cc_final: 0.7760 (ttmt) REVERT: WK 60 TYR cc_start: 0.8454 (t80) cc_final: 0.7909 (t80) REVERT: WK 69 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8212 (mt-10) REVERT: XA 45 GLN cc_start: 0.8881 (tt0) cc_final: 0.8459 (tt0) REVERT: XA 50 THR cc_start: 0.8613 (m) cc_final: 0.7988 (t) REVERT: XA 54 LYS cc_start: 0.9024 (tttt) cc_final: 0.8363 (tttp) REVERT: XB 14 GLU cc_start: 0.7819 (tp30) cc_final: 0.7543 (tp30) REVERT: XC 56 ARG cc_start: 0.8275 (mtt90) cc_final: 0.7931 (ttm110) REVERT: XE 50 THR cc_start: 0.8739 (m) cc_final: 0.8231 (p) REVERT: XE 54 LYS cc_start: 0.8528 (tttt) cc_final: 0.8225 (mtpp) REVERT: XF 50 THR cc_start: 0.8809 (m) cc_final: 0.8536 (p) REVERT: XG 71 GLU cc_start: 0.7277 (mp0) cc_final: 0.7072 (mp0) REVERT: XH 50 THR cc_start: 0.8778 (m) cc_final: 0.8507 (t) REVERT: XI 37 ASP cc_start: 0.8561 (p0) cc_final: 0.8304 (p0) REVERT: XI 50 THR cc_start: 0.8345 (m) cc_final: 0.7995 (t) REVERT: XJ 20 ILE cc_start: 0.9118 (mp) cc_final: 0.8875 (mt) REVERT: XJ 60 TYR cc_start: 0.8487 (t80) cc_final: 0.8247 (t80) REVERT: XK 18 ASN cc_start: 0.7798 (t0) cc_final: 0.7357 (t0) REVERT: XK 54 LYS cc_start: 0.8576 (tttt) cc_final: 0.7986 (ttmt) REVERT: XK 60 TYR cc_start: 0.8522 (t80) cc_final: 0.8052 (t80) REVERT: XK 69 GLU cc_start: 0.8749 (mt-10) cc_final: 0.8422 (mt-10) outliers start: 823 outliers final: 660 residues processed: 3852 average time/residue: 0.8581 time to fit residues: 5823.8241 Evaluate side-chains 4042 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 673 poor density : 3369 time to evaluate : 9.259 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 13 LEU Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 6 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AH residue 37 ASP Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 17 VAL Chi-restraints excluded: chain AJ residue 20 ILE Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 13 LEU Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BE residue 67 VAL Chi-restraints excluded: chain BF residue 15 ASP Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 58 LYS Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 6 ASP Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 17 VAL Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 53 ILE Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 49 HIS Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 13 LEU Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 37 ASP Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CF residue 13 LEU Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 17 VAL Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 6 ASP Chi-restraints excluded: chain CJ residue 15 ASP Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 50 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CJ residue 68 ILE Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 13 LEU Chi-restraints excluded: chain DG residue 15 ASP Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 37 ASP Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DH residue 17 VAL Chi-restraints excluded: chain DH residue 49 HIS Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 17 VAL Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain EC residue 49 HIS Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 50 THR Chi-restraints excluded: chain ED residue 58 LYS Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EF residue 13 LEU Chi-restraints excluded: chain EG residue 15 ASP Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 17 VAL Chi-restraints excluded: chain EJ residue 20 ILE Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 50 THR Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 50 THR Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 13 LEU Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 17 VAL Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 50 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 49 HIS Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 47 THR Chi-restraints excluded: chain GD residue 50 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GG residue 47 THR Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 17 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 49 HIS Chi-restraints excluded: chain HD residue 8 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 50 THR Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HF residue 41 VAL Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 53 ILE Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 17 VAL Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 50 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 37 ASP Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 49 HIS Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 13 LEU Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IF residue 13 LEU Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 17 VAL Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 13 LEU Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 53 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 37 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JE residue 67 VAL Chi-restraints excluded: chain JF residue 13 LEU Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 17 VAL Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 14 GLU Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KH residue 13 LEU Chi-restraints excluded: chain KH residue 17 VAL Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 6 ASP Chi-restraints excluded: chain KJ residue 17 VAL Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 67 VAL Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LE residue 67 VAL Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 17 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 50 THR Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 50 THR Chi-restraints excluded: chain MB residue 54 LYS Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MD residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 50 THR Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 13 LEU Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 6 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 47 THR Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 6 ASP Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 17 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 56 ARG Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 13 LEU Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 50 THR Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain ND residue 8 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 17 VAL Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 17 VAL Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OC residue 49 HIS Chi-restraints excluded: chain OD residue 8 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OE residue 67 VAL Chi-restraints excluded: chain OF residue 13 LEU Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 47 THR Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 53 ILE Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 8 VAL Chi-restraints excluded: chain OJ residue 17 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 50 THR Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 14 GLU Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PE residue 67 VAL Chi-restraints excluded: chain PF residue 13 LEU Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 50 THR Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 15 ASP Chi-restraints excluded: chain PJ residue 17 VAL Chi-restraints excluded: chain PJ residue 20 ILE Chi-restraints excluded: chain PJ residue 50 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QC residue 49 HIS Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 14 GLU Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 49 HIS Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 58 LYS Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QI residue 6 ASP Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 50 THR Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RC residue 37 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 17 VAL Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 49 HIS Chi-restraints excluded: chain SB residue 50 THR Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 37 ASP Chi-restraints excluded: chain SC residue 49 HIS Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SF residue 13 LEU Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 17 VAL Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 50 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 6 ASP Chi-restraints excluded: chain TJ residue 17 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 13 LEU Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 63 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 14 GLU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 37 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UF residue 13 LEU Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VC residue 49 HIS Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 17 VAL Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WD residue 8 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WH residue 37 ASP Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 50 THR Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 17 VAL Chi-restraints excluded: chain WJ residue 50 THR Chi-restraints excluded: chain WJ residue 56 ARG Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 50 THR Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 50 THR Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 13 LEU Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XE residue 67 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 51 SER Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 17 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 50 THR Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 0.0980 chunk 143 optimal weight: 4.9990 chunk 727 optimal weight: 10.0000 chunk 932 optimal weight: 8.9990 chunk 722 optimal weight: 4.9990 chunk 1075 optimal weight: 8.9990 chunk 713 optimal weight: 10.0000 chunk 1272 optimal weight: 10.0000 chunk 796 optimal weight: 10.0000 chunk 775 optimal weight: 0.9980 chunk 587 optimal weight: 6.9990 overall best weight: 3.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AD 49 HIS AK 62 GLN BK 62 GLN CF 49 HIS CK 62 GLN DK 62 GLN EF 62 GLN FK 62 GLN HA 62 GLN IF 49 HIS JK 62 GLN LK 62 GLN MA 62 GLN MK 62 GLN OA 62 GLN OK 62 GLN PF 49 HIS PG 49 HIS QE 62 GLN QK 62 GLN RF 49 HIS SE 62 GLN SK 18 ASN TF 49 HIS UA 62 GLN UF 49 HIS XF 62 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.5380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 110880 Z= 0.294 Angle : 0.534 6.335 148896 Z= 0.293 Chirality : 0.051 0.161 18216 Planarity : 0.002 0.044 18744 Dihedral : 4.238 18.087 14520 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Rotamer: Outliers : 6.79 % Allowed : 27.64 % Favored : 65.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.27 (0.06), residues: 8448 loop : -1.11 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HISRF 49 PHE 0.026 0.002 PHEBH 7 TYR 0.024 0.004 TYRLK 60 ARG 0.008 0.001 ARGDE 56 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4281 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 825 poor density : 3456 time to evaluate : 9.000 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: AA 45 GLN cc_start: 0.8869 (tt0) cc_final: 0.8444 (tt0) REVERT: AA 50 THR cc_start: 0.8886 (m) cc_final: 0.8192 (t) REVERT: AA 54 LYS cc_start: 0.8956 (tttt) cc_final: 0.8474 (tttm) REVERT: AB 50 THR cc_start: 0.9061 (m) cc_final: 0.8744 (p) REVERT: AE 50 THR cc_start: 0.8772 (m) cc_final: 0.8324 (p) REVERT: AF 50 THR cc_start: 0.8818 (m) cc_final: 0.8564 (p) REVERT: AH 50 THR cc_start: 0.9035 (m) cc_final: 0.8800 (t) REVERT: AH 71 GLU cc_start: 0.7747 (tp30) cc_final: 0.7258 (tp30) REVERT: AI 50 THR cc_start: 0.8245 (m) cc_final: 0.7927 (t) REVERT: AK 18 ASN cc_start: 0.7730 (t0) cc_final: 0.7498 (t0) REVERT: AK 19 VAL cc_start: 0.8120 (t) cc_final: 0.7631 (m) REVERT: AK 54 LYS cc_start: 0.8317 (tttt) cc_final: 0.7805 (ttmt) REVERT: AK 60 TYR cc_start: 0.8434 (t80) cc_final: 0.8153 (t80) REVERT: AK 69 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8164 (mt-10) REVERT: BA 40 GLU cc_start: 0.7807 (mp0) cc_final: 0.7438 (mp0) REVERT: BA 45 GLN cc_start: 0.8860 (tt0) cc_final: 0.8429 (tt0) REVERT: BA 50 THR cc_start: 0.8721 (m) cc_final: 0.8178 (t) REVERT: BA 54 LYS cc_start: 0.8979 (tttt) cc_final: 0.8471 (tttp) REVERT: BB 40 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7478 (mt-10) REVERT: BB 50 THR cc_start: 0.9188 (m) cc_final: 0.8960 (p) REVERT: BC 56 ARG cc_start: 0.8311 (mtt90) cc_final: 0.7875 (ttm110) REVERT: BD 13 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8698 (mm) REVERT: BD 40 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8378 (tt0) REVERT: BD 56 ARG cc_start: 0.8267 (mtt90) cc_final: 0.7850 (mtp-110) REVERT: BE 50 THR cc_start: 0.8753 (m) cc_final: 0.8234 (p) REVERT: BF 50 THR cc_start: 0.8713 (m) cc_final: 0.8471 (p) REVERT: BH 71 GLU cc_start: 0.7540 (tp30) cc_final: 0.7122 (tp30) REVERT: BI 38 LYS cc_start: 0.8694 (tttt) cc_final: 0.8075 (tptt) REVERT: BI 50 THR cc_start: 0.8211 (m) cc_final: 0.7880 (t) REVERT: BK 18 ASN cc_start: 0.7990 (t0) cc_final: 0.7621 (t0) REVERT: BK 19 VAL cc_start: 0.8020 (t) cc_final: 0.7648 (m) REVERT: BK 54 LYS cc_start: 0.8405 (tttt) cc_final: 0.7731 (ttmt) REVERT: BK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.8155 (t80) REVERT: BK 69 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8142 (mt-10) REVERT: CA 45 GLN cc_start: 0.8869 (tt0) cc_final: 0.8464 (tt0) REVERT: CA 50 THR cc_start: 0.8707 (m) cc_final: 0.8133 (t) REVERT: CA 54 LYS cc_start: 0.8976 (tttt) cc_final: 0.8380 (tttp) REVERT: CB 50 THR cc_start: 0.8978 (m) cc_final: 0.8659 (p) REVERT: CD 40 GLU cc_start: 0.8469 (mt-10) cc_final: 0.7989 (tt0) REVERT: CE 50 THR cc_start: 0.8808 (m) cc_final: 0.8293 (p) REVERT: CG 13 LEU cc_start: 0.9051 (mt) cc_final: 0.8778 (mp) REVERT: CH 71 GLU cc_start: 0.7568 (tp30) cc_final: 0.7193 (tp30) REVERT: CI 50 THR cc_start: 0.8204 (m) cc_final: 0.7930 (t) REVERT: CK 18 ASN cc_start: 0.7616 (t0) cc_final: 0.7181 (t0) REVERT: CK 54 LYS cc_start: 0.8357 (tttt) cc_final: 0.7825 (ttmt) REVERT: CK 60 TYR cc_start: 0.8505 (t80) cc_final: 0.8229 (t80) REVERT: CK 69 GLU cc_start: 0.8733 (mt-10) cc_final: 0.8404 (mt-10) REVERT: DA 40 GLU cc_start: 0.7305 (mp0) cc_final: 0.6749 (mp0) REVERT: DA 45 GLN cc_start: 0.8931 (tt0) cc_final: 0.8540 (tt0) REVERT: DA 50 THR cc_start: 0.8644 (m) cc_final: 0.8285 (p) REVERT: DA 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8361 (tttp) REVERT: DE 54 LYS cc_start: 0.8769 (tttt) cc_final: 0.8090 (ttmt) REVERT: DF 50 THR cc_start: 0.8658 (m) cc_final: 0.8385 (p) REVERT: DG 56 ARG cc_start: 0.8458 (mtt-85) cc_final: 0.8181 (ptp-110) REVERT: DI 38 LYS cc_start: 0.8453 (tttt) cc_final: 0.7962 (tptt) REVERT: DI 50 THR cc_start: 0.8261 (m) cc_final: 0.7917 (t) REVERT: DK 38 LYS cc_start: 0.8314 (tptm) cc_final: 0.7894 (tptt) REVERT: DK 54 LYS cc_start: 0.8513 (tttt) cc_final: 0.7987 (ttmt) REVERT: DK 56 ARG cc_start: 0.8288 (mtt90) cc_final: 0.7836 (mtt90) REVERT: DK 60 TYR cc_start: 0.8486 (t80) cc_final: 0.8179 (t80) REVERT: DK 69 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8176 (mt-10) REVERT: EA 45 GLN cc_start: 0.8835 (tt0) cc_final: 0.8406 (tt0) REVERT: EA 50 THR cc_start: 0.8635 (m) cc_final: 0.8115 (t) REVERT: EA 54 LYS cc_start: 0.8985 (tttt) cc_final: 0.8369 (tttp) REVERT: EB 50 THR cc_start: 0.9183 (m) cc_final: 0.8899 (p) REVERT: EC 56 ARG cc_start: 0.8229 (mtt90) cc_final: 0.7973 (ttm110) REVERT: ED 40 GLU cc_start: 0.8449 (mt-10) cc_final: 0.7964 (tt0) REVERT: EE 40 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7930 (mt-10) REVERT: EE 50 THR cc_start: 0.8880 (m) cc_final: 0.8298 (p) REVERT: EE 54 LYS cc_start: 0.8826 (tttt) cc_final: 0.8476 (ttmt) REVERT: EF 50 THR cc_start: 0.8749 (m) cc_final: 0.8513 (p) REVERT: EH 50 THR cc_start: 0.8805 (m) cc_final: 0.8549 (t) REVERT: EI 14 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8153 (mm-30) REVERT: EI 38 LYS cc_start: 0.8496 (tttt) cc_final: 0.7977 (tptt) REVERT: EI 50 THR cc_start: 0.8218 (m) cc_final: 0.7901 (t) REVERT: EK 18 ASN cc_start: 0.7905 (t0) cc_final: 0.7458 (t0) REVERT: EK 19 VAL cc_start: 0.8154 (t) cc_final: 0.7807 (m) REVERT: EK 54 LYS cc_start: 0.8392 (tttt) cc_final: 0.7815 (ttmt) REVERT: EK 60 TYR cc_start: 0.8427 (t80) cc_final: 0.7940 (t80) REVERT: EK 69 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8215 (mt-10) REVERT: FA 45 GLN cc_start: 0.8861 (tt0) cc_final: 0.8437 (tt0) REVERT: FA 50 THR cc_start: 0.8689 (m) cc_final: 0.8121 (t) REVERT: FA 54 LYS cc_start: 0.9006 (tttt) cc_final: 0.8408 (tttp) REVERT: FC 50 THR cc_start: 0.8594 (m) cc_final: 0.8387 (p) REVERT: FC 56 ARG cc_start: 0.8344 (mtt90) cc_final: 0.7902 (ttm110) REVERT: FD 71 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6966 (mm-30) REVERT: FE 40 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7888 (mt-10) REVERT: FE 50 THR cc_start: 0.8886 (m) cc_final: 0.8357 (p) REVERT: FE 54 LYS cc_start: 0.8768 (tttt) cc_final: 0.8369 (ttmm) REVERT: FF 38 LYS cc_start: 0.8900 (tttt) cc_final: 0.8581 (tptm) REVERT: FF 50 THR cc_start: 0.8709 (m) cc_final: 0.8481 (p) REVERT: FF 56 ARG cc_start: 0.8404 (ttm110) cc_final: 0.8083 (ttm110) REVERT: FH 50 THR cc_start: 0.8786 (m) cc_final: 0.8500 (t) REVERT: FI 50 THR cc_start: 0.8267 (m) cc_final: 0.7946 (t) REVERT: FK 18 ASN cc_start: 0.7830 (t0) cc_final: 0.7403 (t0) REVERT: FK 19 VAL cc_start: 0.8566 (t) cc_final: 0.8308 (m) REVERT: FK 54 LYS cc_start: 0.8340 (tttt) cc_final: 0.7717 (ttmt) REVERT: FK 60 TYR cc_start: 0.8338 (t80) cc_final: 0.7945 (t80) REVERT: FK 69 GLU cc_start: 0.8499 (mt-10) cc_final: 0.8196 (mt-10) REVERT: GA 45 GLN cc_start: 0.8868 (tt0) cc_final: 0.8388 (tt0) REVERT: GA 50 THR cc_start: 0.8672 (m) cc_final: 0.8162 (t) REVERT: GA 54 LYS cc_start: 0.8990 (tttt) cc_final: 0.8474 (tttp) REVERT: GB 50 THR cc_start: 0.9206 (m) cc_final: 0.8976 (p) REVERT: GC 56 ARG cc_start: 0.8191 (mtt90) cc_final: 0.7978 (ttm110) REVERT: GE 50 THR cc_start: 0.8511 (m) cc_final: 0.8130 (p) REVERT: GE 54 LYS cc_start: 0.8556 (tttt) cc_final: 0.8295 (ttmm) REVERT: GF 38 LYS cc_start: 0.8731 (tttm) cc_final: 0.8462 (tptm) REVERT: GF 50 THR cc_start: 0.8839 (m) cc_final: 0.8585 (p) REVERT: GG 14 GLU cc_start: 0.7690 (pp20) cc_final: 0.7101 (pt0) REVERT: GG 15 ASP cc_start: 0.7423 (t0) cc_final: 0.7196 (t0) REVERT: GH 50 THR cc_start: 0.8760 (m) cc_final: 0.8512 (t) REVERT: GI 37 ASP cc_start: 0.7406 (m-30) cc_final: 0.6979 (m-30) REVERT: GI 38 LYS cc_start: 0.8566 (tttt) cc_final: 0.8256 (tptt) REVERT: GI 40 GLU cc_start: 0.6975 (mt-10) cc_final: 0.6141 (mt-10) REVERT: GI 50 THR cc_start: 0.8118 (m) cc_final: 0.7876 (t) REVERT: GK 18 ASN cc_start: 0.7978 (t0) cc_final: 0.7609 (t0) REVERT: GK 19 VAL cc_start: 0.8036 (t) cc_final: 0.7679 (m) REVERT: GK 54 LYS cc_start: 0.8410 (tttt) cc_final: 0.7712 (ttmt) REVERT: GK 60 TYR cc_start: 0.8365 (t80) cc_final: 0.8133 (t80) REVERT: GK 69 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8203 (mt-10) REVERT: HA 45 GLN cc_start: 0.8947 (tt0) cc_final: 0.8503 (tt0) REVERT: HA 50 THR cc_start: 0.8648 (m) cc_final: 0.8305 (p) REVERT: HA 54 LYS cc_start: 0.9034 (tttt) cc_final: 0.8470 (tttp) REVERT: HE 50 THR cc_start: 0.8962 (m) cc_final: 0.8495 (p) REVERT: HF 50 THR cc_start: 0.8788 (m) cc_final: 0.8527 (p) REVERT: HH 71 GLU cc_start: 0.7681 (tp30) cc_final: 0.7187 (tp30) REVERT: HI 37 ASP cc_start: 0.7337 (m-30) cc_final: 0.6888 (m-30) REVERT: HI 38 LYS cc_start: 0.8615 (tttt) cc_final: 0.8249 (tptt) REVERT: HI 40 GLU cc_start: 0.6921 (mt-10) cc_final: 0.6009 (mt-10) REVERT: HI 50 THR cc_start: 0.8133 (m) cc_final: 0.7809 (t) REVERT: HK 18 ASN cc_start: 0.7677 (t0) cc_final: 0.7239 (t0) REVERT: HK 19 VAL cc_start: 0.8587 (t) cc_final: 0.8297 (m) REVERT: HK 48 GLU cc_start: 0.7668 (pm20) cc_final: 0.7371 (pm20) REVERT: HK 49 HIS cc_start: 0.7180 (m-70) cc_final: 0.6578 (m170) REVERT: HK 54 LYS cc_start: 0.8313 (tttt) cc_final: 0.7700 (ttmt) REVERT: HK 69 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8202 (mt-10) REVERT: IA 40 GLU cc_start: 0.7359 (mp0) cc_final: 0.6792 (mp0) REVERT: IA 45 GLN cc_start: 0.8875 (tt0) cc_final: 0.8447 (tt0) REVERT: IA 50 THR cc_start: 0.8738 (m) cc_final: 0.8198 (t) REVERT: IA 54 LYS cc_start: 0.9027 (tttt) cc_final: 0.8542 (tttp) REVERT: IA 71 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7235 (mm-30) REVERT: IB 50 THR cc_start: 0.9017 (m) cc_final: 0.8682 (p) REVERT: IC 15 ASP cc_start: 0.7239 (t0) cc_final: 0.7032 (t0) REVERT: IC 56 ARG cc_start: 0.8129 (mtt-85) cc_final: 0.7830 (ttm110) REVERT: ID 13 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8620 (mm) REVERT: ID 38 LYS cc_start: 0.8648 (tttp) cc_final: 0.8124 (tptt) REVERT: IE 50 THR cc_start: 0.8760 (m) cc_final: 0.8207 (p) REVERT: IE 54 LYS cc_start: 0.8916 (tttt) cc_final: 0.8211 (ttmm) REVERT: IF 38 LYS cc_start: 0.8845 (tttm) cc_final: 0.8504 (tptm) REVERT: IF 50 THR cc_start: 0.8745 (m) cc_final: 0.8498 (p) REVERT: IH 50 THR cc_start: 0.8757 (m) cc_final: 0.8509 (t) REVERT: IH 71 GLU cc_start: 0.7204 (tp30) cc_final: 0.6784 (tp30) REVERT: II 38 LYS cc_start: 0.8632 (tttt) cc_final: 0.8082 (tptt) REVERT: II 50 THR cc_start: 0.8228 (m) cc_final: 0.7953 (t) REVERT: IJ 20 ILE cc_start: 0.9058 (mp) cc_final: 0.8805 (mt) REVERT: IK 18 ASN cc_start: 0.8053 (t0) cc_final: 0.7594 (t0) REVERT: IK 19 VAL cc_start: 0.8062 (t) cc_final: 0.7662 (m) REVERT: IK 37 ASP cc_start: 0.8243 (p0) cc_final: 0.8023 (p0) REVERT: IK 54 LYS cc_start: 0.8412 (tttt) cc_final: 0.7735 (ttmt) REVERT: IK 60 TYR cc_start: 0.8469 (t80) cc_final: 0.8002 (t80) REVERT: IK 69 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8217 (mt-10) REVERT: JA 45 GLN cc_start: 0.8921 (tt0) cc_final: 0.8621 (tt0) REVERT: JA 50 THR cc_start: 0.8840 (m) cc_final: 0.8145 (t) REVERT: JA 54 LYS cc_start: 0.9002 (tttt) cc_final: 0.8381 (tttp) REVERT: JB 14 GLU cc_start: 0.7871 (tp30) cc_final: 0.7597 (tp30) REVERT: JD 13 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8561 (mm) REVERT: JD 56 ARG cc_start: 0.8080 (mtt90) cc_final: 0.7812 (mtp-110) REVERT: JE 50 THR cc_start: 0.8728 (m) cc_final: 0.8196 (p) REVERT: JF 50 THR cc_start: 0.8735 (m) cc_final: 0.8502 (p) REVERT: JG 13 LEU cc_start: 0.9069 (mt) cc_final: 0.8788 (mp) REVERT: JH 50 THR cc_start: 0.8796 (m) cc_final: 0.8460 (t) REVERT: JI 37 ASP cc_start: 0.7291 (m-30) cc_final: 0.7041 (m-30) REVERT: JI 40 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6210 (mt-10) REVERT: JI 50 THR cc_start: 0.8343 (m) cc_final: 0.7982 (t) REVERT: JK 54 LYS cc_start: 0.8389 (tttt) cc_final: 0.7826 (ttmt) REVERT: JK 60 TYR cc_start: 0.8455 (t80) cc_final: 0.8169 (t80) REVERT: JK 69 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8131 (mt-10) REVERT: KA 40 GLU cc_start: 0.7391 (mp0) cc_final: 0.6813 (mp0) REVERT: KA 45 GLN cc_start: 0.8909 (tt0) cc_final: 0.8520 (tt0) REVERT: KA 50 THR cc_start: 0.8749 (m) cc_final: 0.8195 (t) REVERT: KA 54 LYS cc_start: 0.8999 (tttt) cc_final: 0.8467 (tttp) REVERT: KB 14 GLU cc_start: 0.7834 (tp30) cc_final: 0.7554 (tp30) REVERT: KB 40 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7461 (mt-10) REVERT: KB 50 THR cc_start: 0.9176 (m) cc_final: 0.8880 (p) REVERT: KC 56 ARG cc_start: 0.8328 (mtt90) cc_final: 0.7863 (ttm110) REVERT: KE 68 ILE cc_start: 0.8921 (OUTLIER) cc_final: 0.8477 (pt) REVERT: KF 50 THR cc_start: 0.8753 (m) cc_final: 0.8508 (p) REVERT: KG 37 ASP cc_start: 0.7787 (m-30) cc_final: 0.7181 (p0) REVERT: KI 50 THR cc_start: 0.8211 (m) cc_final: 0.7923 (t) REVERT: KI 54 LYS cc_start: 0.8162 (tttt) cc_final: 0.7648 (ttmt) REVERT: KJ 10 ILE cc_start: 0.9364 (mt) cc_final: 0.9149 (mt) REVERT: KJ 20 ILE cc_start: 0.9128 (mp) cc_final: 0.8848 (mt) REVERT: KK 18 ASN cc_start: 0.7903 (t0) cc_final: 0.7545 (t0) REVERT: KK 19 VAL cc_start: 0.8177 (t) cc_final: 0.7887 (m) REVERT: KK 54 LYS cc_start: 0.8331 (tttt) cc_final: 0.7775 (ttmt) REVERT: KK 60 TYR cc_start: 0.8417 (t80) cc_final: 0.7924 (t80) REVERT: KK 69 GLU cc_start: 0.8510 (mt-10) cc_final: 0.8163 (mt-10) REVERT: LA 45 GLN cc_start: 0.8950 (tt0) cc_final: 0.8543 (tt0) REVERT: LA 50 THR cc_start: 0.8604 (m) cc_final: 0.8252 (p) REVERT: LA 54 LYS cc_start: 0.9001 (tttt) cc_final: 0.8358 (tttp) REVERT: LC 15 ASP cc_start: 0.7298 (t0) cc_final: 0.7071 (t0) REVERT: LC 56 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7926 (ttm110) REVERT: LD 67 VAL cc_start: 0.8802 (OUTLIER) cc_final: 0.8556 (p) REVERT: LE 50 THR cc_start: 0.8852 (m) cc_final: 0.8306 (p) REVERT: LF 50 THR cc_start: 0.8714 (m) cc_final: 0.8447 (p) REVERT: LG 14 GLU cc_start: 0.7792 (pp20) cc_final: 0.7577 (pp20) REVERT: LG 37 ASP cc_start: 0.8554 (OUTLIER) cc_final: 0.8111 (p0) REVERT: LG 56 ARG cc_start: 0.8314 (mtt-85) cc_final: 0.8099 (ptp-110) REVERT: LH 71 GLU cc_start: 0.7167 (tp30) cc_final: 0.6777 (tp30) REVERT: LI 38 LYS cc_start: 0.8537 (tttt) cc_final: 0.7907 (tptt) REVERT: LI 50 THR cc_start: 0.8295 (m) cc_final: 0.7964 (t) REVERT: LJ 10 ILE cc_start: 0.9407 (mt) cc_final: 0.9140 (mt) REVERT: LJ 60 TYR cc_start: 0.8392 (t80) cc_final: 0.7828 (t80) REVERT: LJ 69 GLU cc_start: 0.8106 (tp30) cc_final: 0.7799 (tp30) REVERT: LK 18 ASN cc_start: 0.7989 (t0) cc_final: 0.7657 (t0) REVERT: LK 19 VAL cc_start: 0.8248 (t) cc_final: 0.7992 (m) REVERT: LK 54 LYS cc_start: 0.8525 (tttt) cc_final: 0.7980 (ttmt) REVERT: LK 60 TYR cc_start: 0.8435 (t80) cc_final: 0.8162 (t80) REVERT: LK 69 GLU cc_start: 0.8717 (mt-10) cc_final: 0.8439 (mt-10) REVERT: MA 45 GLN cc_start: 0.8865 (tt0) cc_final: 0.8449 (tt0) REVERT: MA 50 THR cc_start: 0.8698 (m) cc_final: 0.8116 (t) REVERT: MA 54 LYS cc_start: 0.8993 (tttt) cc_final: 0.8468 (tttp) REVERT: MC 40 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7576 (mt-10) REVERT: ME 48 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7399 (mm-30) REVERT: ME 50 THR cc_start: 0.8860 (m) cc_final: 0.8314 (p) REVERT: MF 50 THR cc_start: 0.8715 (m) cc_final: 0.8472 (p) REVERT: MG 6 ASP cc_start: 0.7760 (OUTLIER) cc_final: 0.7355 (t0) REVERT: MG 56 ARG cc_start: 0.8382 (mtt-85) cc_final: 0.8145 (ptp-110) REVERT: MH 50 THR cc_start: 0.8800 (m) cc_final: 0.8510 (t) REVERT: MI 14 GLU cc_start: 0.8322 (mm-30) cc_final: 0.8051 (mm-30) REVERT: MI 37 ASP cc_start: 0.7434 (m-30) cc_final: 0.7003 (m-30) REVERT: MI 38 LYS cc_start: 0.8561 (tttt) cc_final: 0.8317 (tptt) REVERT: MI 40 GLU cc_start: 0.7088 (mt-10) cc_final: 0.6118 (mt-10) REVERT: MI 50 THR cc_start: 0.8182 (m) cc_final: 0.7872 (t) REVERT: MI 54 LYS cc_start: 0.8156 (tttt) cc_final: 0.7622 (ttmt) REVERT: MI 71 GLU cc_start: 0.7262 (mp0) cc_final: 0.7048 (mp0) REVERT: MK 18 ASN cc_start: 0.7937 (t0) cc_final: 0.7398 (t0) REVERT: MK 19 VAL cc_start: 0.8154 (t) cc_final: 0.7793 (m) REVERT: MK 54 LYS cc_start: 0.8499 (tttt) cc_final: 0.7825 (ttmt) REVERT: MK 56 ARG cc_start: 0.8373 (mtt90) cc_final: 0.8080 (mtt90) REVERT: MK 60 TYR cc_start: 0.8346 (t80) cc_final: 0.7985 (t80) REVERT: NA 45 GLN cc_start: 0.8939 (tt0) cc_final: 0.8515 (tt0) REVERT: NA 50 THR cc_start: 0.8659 (m) cc_final: 0.8133 (t) REVERT: NA 54 LYS cc_start: 0.9010 (tttt) cc_final: 0.8424 (tttp) REVERT: NC 56 ARG cc_start: 0.8345 (mtt90) cc_final: 0.7993 (ttm110) REVERT: NE 50 THR cc_start: 0.8826 (m) cc_final: 0.8290 (p) REVERT: NE 54 LYS cc_start: 0.8475 (tttt) cc_final: 0.8177 (ttmm) REVERT: NF 40 GLU cc_start: 0.8223 (mt-10) cc_final: 0.7744 (mt-10) REVERT: NF 50 THR cc_start: 0.8747 (m) cc_final: 0.8512 (p) REVERT: NH 50 THR cc_start: 0.8777 (m) cc_final: 0.8506 (t) REVERT: NH 71 GLU cc_start: 0.7639 (tp30) cc_final: 0.7233 (tp30) REVERT: NI 14 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8092 (mm-30) REVERT: NI 37 ASP cc_start: 0.7326 (m-30) cc_final: 0.6951 (m-30) REVERT: NI 38 LYS cc_start: 0.8577 (tttt) cc_final: 0.8235 (tptt) REVERT: NI 40 GLU cc_start: 0.6929 (mt-10) cc_final: 0.6077 (mt-10) REVERT: NI 50 THR cc_start: 0.8178 (m) cc_final: 0.7823 (t) REVERT: NJ 69 GLU cc_start: 0.8292 (tp30) cc_final: 0.8075 (mm-30) REVERT: NK 18 ASN cc_start: 0.7788 (t0) cc_final: 0.7515 (t0) REVERT: NK 48 GLU cc_start: 0.7605 (pm20) cc_final: 0.7164 (pm20) REVERT: NK 49 HIS cc_start: 0.7077 (m-70) cc_final: 0.6811 (m170) REVERT: NK 54 LYS cc_start: 0.8351 (tttt) cc_final: 0.7788 (ttmt) REVERT: NK 60 TYR cc_start: 0.8444 (t80) cc_final: 0.7834 (t80) REVERT: NK 69 GLU cc_start: 0.8699 (mt-10) cc_final: 0.8432 (mt-10) REVERT: OA 45 GLN cc_start: 0.8866 (tt0) cc_final: 0.8452 (tt0) REVERT: OA 50 THR cc_start: 0.8594 (m) cc_final: 0.7959 (t) REVERT: OA 54 LYS cc_start: 0.8958 (tttt) cc_final: 0.8463 (tttm) REVERT: OB 50 THR cc_start: 0.9090 (m) cc_final: 0.8797 (p) REVERT: OC 56 ARG cc_start: 0.8244 (mtt90) cc_final: 0.7986 (ttm110) REVERT: OE 50 THR cc_start: 0.8598 (m) cc_final: 0.8218 (p) REVERT: OE 54 LYS cc_start: 0.8903 (tttt) cc_final: 0.8399 (ttmm) REVERT: OF 38 LYS cc_start: 0.8732 (tttm) cc_final: 0.8376 (tptm) REVERT: OF 50 THR cc_start: 0.8733 (m) cc_final: 0.8501 (p) REVERT: OG 40 GLU cc_start: 0.6354 (mp0) cc_final: 0.5681 (mp0) REVERT: OI 14 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8188 (mm-30) REVERT: OI 50 THR cc_start: 0.8368 (m) cc_final: 0.8018 (t) REVERT: OJ 10 ILE cc_start: 0.9338 (mt) cc_final: 0.9102 (mt) REVERT: OK 48 GLU cc_start: 0.8555 (pm20) cc_final: 0.8313 (pm20) REVERT: OK 49 HIS cc_start: 0.7341 (m-70) cc_final: 0.6565 (m-70) REVERT: OK 54 LYS cc_start: 0.8392 (tttt) cc_final: 0.7778 (ttmt) REVERT: OK 60 TYR cc_start: 0.8440 (t80) cc_final: 0.8156 (t80) REVERT: OK 69 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8130 (mt-10) REVERT: PA 45 GLN cc_start: 0.8962 (tt0) cc_final: 0.8675 (tt0) REVERT: PA 50 THR cc_start: 0.8655 (m) cc_final: 0.7977 (t) REVERT: PA 54 LYS cc_start: 0.9036 (tttt) cc_final: 0.8345 (tttp) REVERT: PB 50 THR cc_start: 0.9092 (m) cc_final: 0.8783 (p) REVERT: PC 50 THR cc_start: 0.8966 (m) cc_final: 0.8584 (p) REVERT: PC 56 ARG cc_start: 0.8273 (mtt90) cc_final: 0.7959 (ttm110) REVERT: PE 40 GLU cc_start: 0.8293 (mt-10) cc_final: 0.7810 (mt-10) REVERT: PE 50 THR cc_start: 0.8753 (m) cc_final: 0.8230 (p) REVERT: PH 50 THR cc_start: 0.8953 (m) cc_final: 0.8728 (t) REVERT: PH 71 GLU cc_start: 0.7225 (tp30) cc_final: 0.6796 (tp30) REVERT: PI 37 ASP cc_start: 0.7582 (m-30) cc_final: 0.7058 (m-30) REVERT: PI 38 LYS cc_start: 0.8585 (tttt) cc_final: 0.8270 (tptt) REVERT: PI 40 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6714 (mt-10) REVERT: PI 50 THR cc_start: 0.8298 (m) cc_final: 0.7927 (t) REVERT: PK 19 VAL cc_start: 0.8195 (t) cc_final: 0.7839 (m) REVERT: PK 54 LYS cc_start: 0.8395 (tttt) cc_final: 0.7846 (ttmt) REVERT: PK 69 GLU cc_start: 0.8733 (mt-10) cc_final: 0.8412 (mt-10) REVERT: QA 54 LYS cc_start: 0.8987 (tttt) cc_final: 0.8431 (tttp) REVERT: QB 14 GLU cc_start: 0.7841 (tp30) cc_final: 0.7567 (tp30) REVERT: QB 40 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7439 (mt-10) REVERT: QB 50 THR cc_start: 0.9115 (m) cc_final: 0.8784 (p) REVERT: QC 56 ARG cc_start: 0.8313 (mtt90) cc_final: 0.7850 (ttm110) REVERT: QE 54 LYS cc_start: 0.8743 (tttt) cc_final: 0.8304 (ttmm) REVERT: QF 50 THR cc_start: 0.8687 (m) cc_final: 0.8454 (p) REVERT: QI 50 THR cc_start: 0.8186 (m) cc_final: 0.7858 (t) REVERT: QI 54 LYS cc_start: 0.8161 (tttt) cc_final: 0.7652 (ttmt) REVERT: QJ 20 ILE cc_start: 0.9209 (mp) cc_final: 0.8909 (mt) REVERT: QK 19 VAL cc_start: 0.8208 (t) cc_final: 0.7827 (m) REVERT: QK 48 GLU cc_start: 0.8088 (pm20) cc_final: 0.7830 (pm20) REVERT: QK 49 HIS cc_start: 0.7133 (m-70) cc_final: 0.6927 (m170) REVERT: QK 54 LYS cc_start: 0.8570 (tttt) cc_final: 0.7996 (ttmt) REVERT: QK 56 ARG cc_start: 0.8283 (mtt90) cc_final: 0.8062 (mtt90) REVERT: QK 60 TYR cc_start: 0.8486 (t80) cc_final: 0.8194 (t80) REVERT: QK 69 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8389 (mt-10) REVERT: RA 40 GLU cc_start: 0.7356 (mp0) cc_final: 0.6785 (mp0) REVERT: RA 45 GLN cc_start: 0.8832 (tt0) cc_final: 0.8383 (tt0) REVERT: RA 50 THR cc_start: 0.8743 (m) cc_final: 0.8139 (t) REVERT: RA 54 LYS cc_start: 0.8965 (tttt) cc_final: 0.8391 (tttp) REVERT: RB 50 THR cc_start: 0.9179 (m) cc_final: 0.8958 (p) REVERT: RC 56 ARG cc_start: 0.8238 (mtt90) cc_final: 0.7907 (ttm110) REVERT: RD 60 TYR cc_start: 0.7806 (t80) cc_final: 0.7551 (t80) REVERT: RE 50 THR cc_start: 0.8781 (m) cc_final: 0.8247 (p) REVERT: RF 50 THR cc_start: 0.8709 (m) cc_final: 0.8476 (p) REVERT: RF 56 ARG cc_start: 0.8618 (ttm110) cc_final: 0.8416 (ttm110) REVERT: RG 14 GLU cc_start: 0.7729 (pp20) cc_final: 0.7118 (pt0) REVERT: RH 50 THR cc_start: 0.8785 (m) cc_final: 0.8538 (t) REVERT: RI 37 ASP cc_start: 0.7387 (m-30) cc_final: 0.6947 (m-30) REVERT: RI 38 LYS cc_start: 0.8346 (tttt) cc_final: 0.7991 (tptt) REVERT: RI 40 GLU cc_start: 0.7029 (mt-10) cc_final: 0.6032 (mt-10) REVERT: RI 50 THR cc_start: 0.8173 (m) cc_final: 0.7810 (t) REVERT: RJ 37 ASP cc_start: 0.8585 (p0) cc_final: 0.8379 (p0) REVERT: RK 18 ASN cc_start: 0.7586 (t0) cc_final: 0.7195 (t0) REVERT: RK 54 LYS cc_start: 0.8545 (tttt) cc_final: 0.7982 (ttmt) REVERT: RK 69 GLU cc_start: 0.8657 (mt-10) cc_final: 0.8395 (mt-10) REVERT: SA 40 GLU cc_start: 0.7988 (tt0) cc_final: 0.7624 (tt0) REVERT: SA 45 GLN cc_start: 0.8885 (tt0) cc_final: 0.8491 (tt0) REVERT: SA 50 THR cc_start: 0.8676 (m) cc_final: 0.8092 (t) REVERT: SA 54 LYS cc_start: 0.8987 (tttt) cc_final: 0.8356 (tttp) REVERT: SC 56 ARG cc_start: 0.8198 (mtt90) cc_final: 0.7945 (ttm110) REVERT: SE 40 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7901 (mt-10) REVERT: SE 50 THR cc_start: 0.8888 (m) cc_final: 0.8332 (p) REVERT: SE 54 LYS cc_start: 0.8776 (tttt) cc_final: 0.8401 (ttmm) REVERT: SE 68 ILE cc_start: 0.9039 (OUTLIER) cc_final: 0.8620 (pt) REVERT: SF 50 THR cc_start: 0.8718 (m) cc_final: 0.8481 (p) REVERT: SG 6 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7246 (t70) REVERT: SG 56 ARG cc_start: 0.8453 (mtt-85) cc_final: 0.8208 (ptp-110) REVERT: SH 50 THR cc_start: 0.9024 (m) cc_final: 0.8724 (t) REVERT: SI 50 THR cc_start: 0.8270 (m) cc_final: 0.7962 (t) REVERT: SK 18 ASN cc_start: 0.7536 (t0) cc_final: 0.7302 (t0) REVERT: SK 54 LYS cc_start: 0.8469 (tttt) cc_final: 0.8012 (ttmt) REVERT: SK 60 TYR cc_start: 0.8346 (t80) cc_final: 0.7952 (t80) REVERT: TA 45 GLN cc_start: 0.8991 (tt0) cc_final: 0.8704 (tt0) REVERT: TA 50 THR cc_start: 0.8895 (m) cc_final: 0.8197 (t) REVERT: TA 54 LYS cc_start: 0.9029 (tttt) cc_final: 0.8500 (tttm) REVERT: TB 50 THR cc_start: 0.9174 (m) cc_final: 0.8870 (p) REVERT: TE 50 THR cc_start: 0.8545 (m) cc_final: 0.8172 (p) REVERT: TE 54 LYS cc_start: 0.8961 (tttt) cc_final: 0.8361 (ttmm) REVERT: TF 38 LYS cc_start: 0.8810 (tttm) cc_final: 0.8372 (tptm) REVERT: TF 50 THR cc_start: 0.8751 (m) cc_final: 0.8517 (p) REVERT: TG 40 GLU cc_start: 0.6596 (mp0) cc_final: 0.5741 (mp0) REVERT: TH 50 THR cc_start: 0.9014 (m) cc_final: 0.8719 (t) REVERT: TI 37 ASP cc_start: 0.8214 (p0) cc_final: 0.7380 (p0) REVERT: TI 50 THR cc_start: 0.8283 (m) cc_final: 0.7933 (t) REVERT: TJ 10 ILE cc_start: 0.9392 (mt) cc_final: 0.9177 (mt) REVERT: TJ 60 TYR cc_start: 0.8570 (t80) cc_final: 0.8083 (t80) REVERT: TK 48 GLU cc_start: 0.8449 (pm20) cc_final: 0.8151 (pm20) REVERT: TK 54 LYS cc_start: 0.8439 (tttt) cc_final: 0.7953 (ttmt) REVERT: TK 69 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8437 (mt-10) REVERT: UA 45 GLN cc_start: 0.8878 (tt0) cc_final: 0.8423 (tt0) REVERT: UA 50 THR cc_start: 0.8741 (m) cc_final: 0.8209 (t) REVERT: UA 54 LYS cc_start: 0.8987 (tttt) cc_final: 0.8481 (tttp) REVERT: UB 50 THR cc_start: 0.9143 (m) cc_final: 0.8840 (p) REVERT: UC 14 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7520 (pm20) REVERT: UE 40 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7824 (mt-10) REVERT: UE 50 THR cc_start: 0.8816 (m) cc_final: 0.8261 (p) REVERT: UE 54 LYS cc_start: 0.8525 (tttt) cc_final: 0.8278 (ttmm) REVERT: UH 50 THR cc_start: 0.8770 (m) cc_final: 0.8532 (t) REVERT: UH 71 GLU cc_start: 0.7163 (tp30) cc_final: 0.6748 (tp30) REVERT: UI 14 GLU cc_start: 0.8453 (mm-30) cc_final: 0.8061 (mm-30) REVERT: UI 37 ASP cc_start: 0.7473 (m-30) cc_final: 0.6985 (m-30) REVERT: UI 38 LYS cc_start: 0.8557 (tttt) cc_final: 0.8236 (tptt) REVERT: UI 40 GLU cc_start: 0.6953 (mt-10) cc_final: 0.6137 (mt-10) REVERT: UI 50 THR cc_start: 0.8103 (m) cc_final: 0.7786 (t) REVERT: UK 18 ASN cc_start: 0.7844 (t0) cc_final: 0.7372 (t0) REVERT: UK 54 LYS cc_start: 0.8323 (tttt) cc_final: 0.7782 (ttmt) REVERT: UK 60 TYR cc_start: 0.8491 (t80) cc_final: 0.8153 (t80) REVERT: VA 45 GLN cc_start: 0.9125 (tt0) cc_final: 0.8920 (tt0) REVERT: VA 50 THR cc_start: 0.8859 (m) cc_final: 0.8160 (t) REVERT: VA 54 LYS cc_start: 0.8832 (tttt) cc_final: 0.8124 (mtpp) REVERT: VB 50 THR cc_start: 0.9105 (m) cc_final: 0.8803 (p) REVERT: VC 56 ARG cc_start: 0.8217 (mtt90) cc_final: 0.7946 (ttm110) REVERT: VE 50 THR cc_start: 0.8743 (m) cc_final: 0.8187 (p) REVERT: VE 54 LYS cc_start: 0.8995 (tttt) cc_final: 0.8316 (ttmm) REVERT: VF 40 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7464 (mt-10) REVERT: VF 50 THR cc_start: 0.8715 (m) cc_final: 0.8475 (p) REVERT: VG 56 ARG cc_start: 0.8473 (mtt-85) cc_final: 0.8197 (ptp-110) REVERT: VI 37 ASP cc_start: 0.8602 (p0) cc_final: 0.8053 (p0) REVERT: VI 40 GLU cc_start: 0.6854 (mt-10) cc_final: 0.6463 (mt-10) REVERT: VI 50 THR cc_start: 0.8334 (m) cc_final: 0.7934 (t) REVERT: VI 54 LYS cc_start: 0.8106 (tttt) cc_final: 0.7668 (ttmt) REVERT: VK 18 ASN cc_start: 0.7545 (t0) cc_final: 0.7126 (t0) REVERT: VK 38 LYS cc_start: 0.8361 (tptm) cc_final: 0.8107 (tptm) REVERT: VK 48 GLU cc_start: 0.8386 (pm20) cc_final: 0.7923 (pm20) REVERT: VK 54 LYS cc_start: 0.8311 (tttt) cc_final: 0.7831 (ttmt) REVERT: VK 69 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8385 (mt-10) REVERT: WA 40 GLU cc_start: 0.8212 (tt0) cc_final: 0.7888 (tt0) REVERT: WA 45 GLN cc_start: 0.8849 (tt0) cc_final: 0.8435 (tt0) REVERT: WA 50 THR cc_start: 0.8888 (m) cc_final: 0.8197 (t) REVERT: WA 54 LYS cc_start: 0.9007 (tttt) cc_final: 0.8354 (tttp) REVERT: WB 50 THR cc_start: 0.8924 (m) cc_final: 0.8565 (p) REVERT: WC 50 THR cc_start: 0.8909 (m) cc_final: 0.8483 (p) REVERT: WC 56 ARG cc_start: 0.8154 (mtt-85) cc_final: 0.7818 (ttm110) REVERT: WD 67 VAL cc_start: 0.8687 (OUTLIER) cc_final: 0.8404 (p) REVERT: WE 50 THR cc_start: 0.8857 (m) cc_final: 0.8372 (p) REVERT: WF 38 LYS cc_start: 0.8821 (tttt) cc_final: 0.8460 (tptm) REVERT: WF 50 THR cc_start: 0.8826 (m) cc_final: 0.8597 (p) REVERT: WG 38 LYS cc_start: 0.8220 (tttt) cc_final: 0.7789 (tttp) REVERT: WG 40 GLU cc_start: 0.6956 (mp0) cc_final: 0.6643 (mp0) REVERT: WH 38 LYS cc_start: 0.8866 (tptm) cc_final: 0.8620 (tptp) REVERT: WI 37 ASP cc_start: 0.8423 (p0) cc_final: 0.8090 (p0) REVERT: WI 38 LYS cc_start: 0.8746 (tttt) cc_final: 0.8063 (tptt) REVERT: WK 19 VAL cc_start: 0.8430 (t) cc_final: 0.8192 (m) REVERT: WK 54 LYS cc_start: 0.8350 (tttt) cc_final: 0.7854 (ttmt) REVERT: WK 69 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8214 (mt-10) REVERT: XA 45 GLN cc_start: 0.8862 (tt0) cc_final: 0.8460 (tt0) REVERT: XA 50 THR cc_start: 0.8630 (m) cc_final: 0.8006 (t) REVERT: XA 54 LYS cc_start: 0.9013 (tttt) cc_final: 0.8396 (tttp) REVERT: XD 13 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8744 (mm) REVERT: XE 50 THR cc_start: 0.8755 (m) cc_final: 0.8217 (p) REVERT: XE 54 LYS cc_start: 0.8481 (tttt) cc_final: 0.8199 (ttmm) REVERT: XF 50 THR cc_start: 0.8798 (m) cc_final: 0.8551 (p) REVERT: XG 71 GLU cc_start: 0.7226 (mp0) cc_final: 0.6988 (mp0) REVERT: XH 50 THR cc_start: 0.8790 (m) cc_final: 0.8552 (t) REVERT: XI 37 ASP cc_start: 0.8507 (p0) cc_final: 0.8237 (p0) REVERT: XI 50 THR cc_start: 0.8375 (m) cc_final: 0.7981 (t) REVERT: XJ 20 ILE cc_start: 0.9022 (mp) cc_final: 0.8783 (mt) REVERT: XK 18 ASN cc_start: 0.7765 (t0) cc_final: 0.7338 (t0) REVERT: XK 19 VAL cc_start: 0.8026 (t) cc_final: 0.7745 (m) REVERT: XK 48 GLU cc_start: 0.8463 (pm20) cc_final: 0.7973 (pm20) REVERT: XK 54 LYS cc_start: 0.8556 (tttt) cc_final: 0.7933 (ttmt) REVERT: XK 60 TYR cc_start: 0.8505 (t80) cc_final: 0.8060 (t80) REVERT: XK 69 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8427 (mt-10) outliers start: 825 outliers final: 688 residues processed: 3822 average time/residue: 0.8712 time to fit residues: 5863.9988 Evaluate side-chains 4061 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 700 poor density : 3361 time to evaluate : 9.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 49 HIS Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AE residue 67 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AG residue 51 SER Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 17 VAL Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 50 THR Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 53 ILE Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 13 LEU Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BE residue 67 VAL Chi-restraints excluded: chain BF residue 13 LEU Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 51 SER Chi-restraints excluded: chain BG residue 58 LYS Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 17 VAL Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 6 ASP Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 17 VAL Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 49 HIS Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CD residue 37 ASP Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 15 ASP Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 6 ASP Chi-restraints excluded: chain CJ residue 15 ASP Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 50 THR Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CJ residue 68 ILE Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 49 HIS Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 13 LEU Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 37 ASP Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 53 ILE Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DI residue 40 GLU Chi-restraints excluded: chain DJ residue 17 VAL Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 53 ILE Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 50 THR Chi-restraints excluded: chain ED residue 58 LYS Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EF residue 13 LEU Chi-restraints excluded: chain EG residue 15 ASP Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 49 HIS Chi-restraints excluded: chain FB residue 50 THR Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 17 VAL Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 53 ILE Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 49 HIS Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 50 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GG residue 37 ASP Chi-restraints excluded: chain GG residue 47 THR Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 17 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 50 THR Chi-restraints excluded: chain HB residue 53 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 49 HIS Chi-restraints excluded: chain HD residue 8 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 50 THR Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HE residue 67 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HF residue 41 VAL Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 6 ASP Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 17 VAL Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 50 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 53 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 37 ASP Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 13 LEU Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IE residue 67 VAL Chi-restraints excluded: chain IF residue 41 VAL Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 17 VAL Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain II residue 6 ASP Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 58 LYS Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 53 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 37 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JE residue 67 VAL Chi-restraints excluded: chain JF residue 13 LEU Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JF residue 41 VAL Chi-restraints excluded: chain JG residue 6 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 17 VAL Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 53 ILE Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 49 HIS Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KH residue 17 VAL Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 6 ASP Chi-restraints excluded: chain KJ residue 17 VAL Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 53 ILE Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 37 ASP Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 67 VAL Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LE residue 67 VAL Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LF residue 41 VAL Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 37 ASP Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 17 VAL Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LJ residue 56 ARG Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 15 ASP Chi-restraints excluded: chain LK residue 50 THR Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 49 HIS Chi-restraints excluded: chain MB residue 50 THR Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MD residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 50 THR Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 13 LEU Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 6 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 47 THR Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 6 ASP Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 49 HIS Chi-restraints excluded: chain NB residue 50 THR Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain ND residue 8 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 15 ASP Chi-restraints excluded: chain NH residue 17 VAL Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 6 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 17 VAL Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OD residue 8 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 47 THR Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OE residue 67 VAL Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 47 THR Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OJ residue 68 ILE Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 50 THR Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 14 GLU Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 53 ILE Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PF residue 13 LEU Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 49 HIS Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 15 ASP Chi-restraints excluded: chain PJ residue 17 VAL Chi-restraints excluded: chain PJ residue 50 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 50 THR Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QD residue 14 GLU Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 47 THR Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 58 LYS Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QI residue 6 ASP Chi-restraints excluded: chain QJ residue 6 ASP Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 15 ASP Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RC residue 37 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RE residue 67 VAL Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RG residue 51 SER Chi-restraints excluded: chain RG residue 58 LYS Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 6 ASP Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 6 ASP Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 17 VAL Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 50 THR Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 37 ASP Chi-restraints excluded: chain SC residue 49 HIS Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 50 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SF residue 13 LEU Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SG residue 34 GLU Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 51 SER Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 6 ASP Chi-restraints excluded: chain SI residue 40 GLU Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 17 VAL Chi-restraints excluded: chain SJ residue 20 ILE Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 50 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 13 LEU Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 53 ILE Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 6 ASP Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 50 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 20 ILE Chi-restraints excluded: chain UB residue 53 ILE Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 14 GLU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UE residue 67 VAL Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 51 SER Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 17 VAL Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UI residue 6 ASP Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 58 LYS Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain UK residue 69 GLU Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VE residue 67 VAL Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 20 ILE Chi-restraints excluded: chain VJ residue 50 THR Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 8 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WG residue 71 GLU Chi-restraints excluded: chain WH residue 37 ASP Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 20 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 50 THR Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 50 THR Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 50 THR Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 15 ASP Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 13 LEU Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XE residue 67 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 17 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 5.9990 chunk 508 optimal weight: 0.9990 chunk 759 optimal weight: 6.9990 chunk 383 optimal weight: 6.9990 chunk 249 optimal weight: 6.9990 chunk 246 optimal weight: 2.9990 chunk 808 optimal weight: 10.0000 chunk 866 optimal weight: 10.0000 chunk 629 optimal weight: 6.9990 chunk 118 optimal weight: 4.9990 chunk 1000 optimal weight: 9.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AK 62 GLN CF 49 HIS CK 62 GLN DK 62 GLN EI 62 GLN HA 62 GLN IF 49 HIS JK 62 GLN KG 49 HIS MK 62 GLN OA 62 GLN OK 18 ASN OK 62 GLN PE 62 GLN QG 49 HIS QK 62 GLN SK 62 GLN TF 49 HIS UA 62 GLN UF 49 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.5502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 110880 Z= 0.347 Angle : 0.568 6.271 148896 Z= 0.311 Chirality : 0.051 0.161 18216 Planarity : 0.002 0.047 18744 Dihedral : 4.380 18.667 14520 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.59 % Favored : 99.41 % Rotamer: Outliers : 7.19 % Allowed : 27.83 % Favored : 64.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.04 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.31 (0.06), residues: 8448 loop : -1.17 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HISIF 49 PHE 0.026 0.002 PHETH 7 TYR 0.025 0.004 TYRPK 60 ARG 0.010 0.001 ARGNG 56 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4241 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 873 poor density : 3368 time to evaluate : 9.379 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: AA 45 GLN cc_start: 0.8874 (tt0) cc_final: 0.8438 (tt0) REVERT: AA 50 THR cc_start: 0.8906 (m) cc_final: 0.8202 (t) REVERT: AA 54 LYS cc_start: 0.8973 (tttt) cc_final: 0.8505 (tttm) REVERT: AB 14 GLU cc_start: 0.7839 (tp30) cc_final: 0.7564 (tp30) REVERT: AB 50 THR cc_start: 0.9098 (m) cc_final: 0.8792 (p) REVERT: AD 40 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7974 (tt0) REVERT: AE 50 THR cc_start: 0.8772 (m) cc_final: 0.8337 (p) REVERT: AF 50 THR cc_start: 0.8711 (m) cc_final: 0.8465 (p) REVERT: AH 50 THR cc_start: 0.8868 (m) cc_final: 0.8651 (t) REVERT: AH 71 GLU cc_start: 0.7739 (tp30) cc_final: 0.7292 (tp30) REVERT: AI 50 THR cc_start: 0.8277 (m) cc_final: 0.7924 (t) REVERT: AI 54 LYS cc_start: 0.7957 (tttt) cc_final: 0.7580 (ttpt) REVERT: AK 19 VAL cc_start: 0.8131 (t) cc_final: 0.7805 (m) REVERT: AK 54 LYS cc_start: 0.8324 (tttt) cc_final: 0.7849 (ttmt) REVERT: AK 69 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8136 (mt-10) REVERT: BA 40 GLU cc_start: 0.7995 (mp0) cc_final: 0.7636 (mp0) REVERT: BA 45 GLN cc_start: 0.8922 (tt0) cc_final: 0.8506 (tt0) REVERT: BA 50 THR cc_start: 0.8742 (m) cc_final: 0.8189 (t) REVERT: BA 54 LYS cc_start: 0.8962 (tttt) cc_final: 0.8423 (tttp) REVERT: BB 14 GLU cc_start: 0.7808 (tp30) cc_final: 0.7577 (tp30) REVERT: BB 50 THR cc_start: 0.9194 (m) cc_final: 0.8967 (p) REVERT: BD 13 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8568 (mm) REVERT: BD 40 GLU cc_start: 0.8671 (mt-10) cc_final: 0.7973 (tt0) REVERT: BD 56 ARG cc_start: 0.8117 (mtt90) cc_final: 0.7727 (mtp-110) REVERT: BE 50 THR cc_start: 0.8751 (m) cc_final: 0.8239 (p) REVERT: BF 50 THR cc_start: 0.8681 (m) cc_final: 0.8420 (p) REVERT: BH 71 GLU cc_start: 0.7675 (tp30) cc_final: 0.7404 (tp30) REVERT: BI 38 LYS cc_start: 0.8528 (tttt) cc_final: 0.8069 (tptt) REVERT: BI 50 THR cc_start: 0.8247 (m) cc_final: 0.7932 (t) REVERT: BK 18 ASN cc_start: 0.7988 (t0) cc_final: 0.7627 (t0) REVERT: BK 19 VAL cc_start: 0.8010 (t) cc_final: 0.7627 (m) REVERT: BK 54 LYS cc_start: 0.8524 (tttt) cc_final: 0.7830 (ttmt) REVERT: BK 60 TYR cc_start: 0.8513 (t80) cc_final: 0.8205 (t80) REVERT: BK 69 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8094 (mt-10) REVERT: CA 40 GLU cc_start: 0.7940 (tt0) cc_final: 0.7624 (tt0) REVERT: CA 45 GLN cc_start: 0.8861 (tt0) cc_final: 0.8303 (tt0) REVERT: CA 50 THR cc_start: 0.8727 (m) cc_final: 0.8168 (t) REVERT: CA 54 LYS cc_start: 0.8988 (tttt) cc_final: 0.8366 (tttp) REVERT: CB 14 GLU cc_start: 0.7738 (tp30) cc_final: 0.7482 (tp30) REVERT: CB 50 THR cc_start: 0.8977 (m) cc_final: 0.8616 (p) REVERT: CD 40 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8082 (tt0) REVERT: CE 50 THR cc_start: 0.8806 (m) cc_final: 0.8282 (p) REVERT: CF 14 GLU cc_start: 0.7830 (tp30) cc_final: 0.7512 (tp30) REVERT: CH 50 THR cc_start: 0.8769 (m) cc_final: 0.8524 (t) REVERT: CH 71 GLU cc_start: 0.7677 (tp30) cc_final: 0.7421 (tp30) REVERT: CI 50 THR cc_start: 0.8235 (m) cc_final: 0.7924 (t) REVERT: CK 18 ASN cc_start: 0.7724 (t0) cc_final: 0.7273 (t0) REVERT: CK 54 LYS cc_start: 0.8353 (tttt) cc_final: 0.7794 (ttmt) REVERT: CK 69 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8406 (mt-10) REVERT: DA 40 GLU cc_start: 0.7342 (mp0) cc_final: 0.6713 (mp0) REVERT: DA 45 GLN cc_start: 0.8932 (tt0) cc_final: 0.8523 (tt0) REVERT: DA 50 THR cc_start: 0.8633 (m) cc_final: 0.8269 (p) REVERT: DA 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8442 (tttp) REVERT: DE 54 LYS cc_start: 0.8714 (tttt) cc_final: 0.8337 (ttmt) REVERT: DF 50 THR cc_start: 0.8647 (m) cc_final: 0.8366 (p) REVERT: DG 56 ARG cc_start: 0.8503 (mtt-85) cc_final: 0.8206 (ptp-110) REVERT: DH 34 GLU cc_start: 0.7155 (mp0) cc_final: 0.6936 (mp0) REVERT: DH 71 GLU cc_start: 0.7789 (tp30) cc_final: 0.7198 (tp30) REVERT: DI 38 LYS cc_start: 0.8410 (tttt) cc_final: 0.8026 (tptt) REVERT: DI 50 THR cc_start: 0.8320 (m) cc_final: 0.7940 (t) REVERT: DK 54 LYS cc_start: 0.8631 (tttt) cc_final: 0.8102 (ttmt) REVERT: DK 56 ARG cc_start: 0.8256 (mtt90) cc_final: 0.7784 (mtt90) REVERT: DK 69 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8156 (mt-10) REVERT: EA 45 GLN cc_start: 0.8822 (tt0) cc_final: 0.8395 (tt0) REVERT: EA 50 THR cc_start: 0.8624 (m) cc_final: 0.8111 (t) REVERT: EA 54 LYS cc_start: 0.8997 (tttt) cc_final: 0.8382 (tttp) REVERT: EB 50 THR cc_start: 0.9194 (m) cc_final: 0.8912 (p) REVERT: EC 56 ARG cc_start: 0.8246 (mtt90) cc_final: 0.7995 (ttm110) REVERT: ED 40 GLU cc_start: 0.8467 (mt-10) cc_final: 0.7982 (tt0) REVERT: EE 40 GLU cc_start: 0.8376 (mt-10) cc_final: 0.7940 (mt-10) REVERT: EE 50 THR cc_start: 0.8860 (m) cc_final: 0.8296 (p) REVERT: EE 54 LYS cc_start: 0.8818 (tttt) cc_final: 0.8474 (ttmt) REVERT: EF 50 THR cc_start: 0.8732 (m) cc_final: 0.8498 (p) REVERT: EH 50 THR cc_start: 0.8835 (m) cc_final: 0.8590 (t) REVERT: EI 14 GLU cc_start: 0.8527 (mm-30) cc_final: 0.8128 (mm-30) REVERT: EI 38 LYS cc_start: 0.8507 (tttt) cc_final: 0.7975 (tptt) REVERT: EI 50 THR cc_start: 0.8236 (m) cc_final: 0.7898 (t) REVERT: EK 18 ASN cc_start: 0.7892 (t0) cc_final: 0.7607 (t0) REVERT: EK 19 VAL cc_start: 0.8294 (t) cc_final: 0.7815 (m) REVERT: EK 54 LYS cc_start: 0.8399 (tttt) cc_final: 0.7823 (ttmt) REVERT: EK 60 TYR cc_start: 0.8456 (t80) cc_final: 0.7923 (t80) REVERT: EK 69 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8257 (mt-10) REVERT: FA 45 GLN cc_start: 0.8859 (tt0) cc_final: 0.8430 (tt0) REVERT: FA 50 THR cc_start: 0.8713 (m) cc_final: 0.8136 (t) REVERT: FA 54 LYS cc_start: 0.9007 (tttt) cc_final: 0.8368 (tttp) REVERT: FC 50 THR cc_start: 0.8591 (m) cc_final: 0.8348 (p) REVERT: FE 40 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7693 (mt-10) REVERT: FE 50 THR cc_start: 0.8877 (m) cc_final: 0.8351 (p) REVERT: FE 54 LYS cc_start: 0.8794 (tttt) cc_final: 0.8486 (ttmt) REVERT: FF 38 LYS cc_start: 0.8911 (tttt) cc_final: 0.8580 (tptm) REVERT: FF 50 THR cc_start: 0.8698 (m) cc_final: 0.8469 (p) REVERT: FF 56 ARG cc_start: 0.8405 (ttm110) cc_final: 0.7911 (ttm110) REVERT: FH 50 THR cc_start: 0.8802 (m) cc_final: 0.8518 (t) REVERT: FH 71 GLU cc_start: 0.6613 (tp30) cc_final: 0.6121 (tp30) REVERT: FI 50 THR cc_start: 0.8288 (m) cc_final: 0.7939 (t) REVERT: FK 18 ASN cc_start: 0.7888 (t0) cc_final: 0.7417 (t0) REVERT: FK 19 VAL cc_start: 0.8559 (t) cc_final: 0.8281 (m) REVERT: FK 54 LYS cc_start: 0.8394 (tttt) cc_final: 0.7795 (ttmt) REVERT: FK 60 TYR cc_start: 0.8406 (t80) cc_final: 0.7972 (t80) REVERT: FK 69 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8240 (mt-10) REVERT: GA 45 GLN cc_start: 0.8948 (tt0) cc_final: 0.8485 (tt0) REVERT: GA 48 GLU cc_start: 0.6919 (pm20) cc_final: 0.6602 (pm20) REVERT: GA 50 THR cc_start: 0.8663 (m) cc_final: 0.8148 (t) REVERT: GA 54 LYS cc_start: 0.8969 (tttt) cc_final: 0.8426 (tttp) REVERT: GB 50 THR cc_start: 0.9264 (m) cc_final: 0.9017 (p) REVERT: GE 50 THR cc_start: 0.8485 (m) cc_final: 0.8111 (p) REVERT: GE 54 LYS cc_start: 0.8513 (tttt) cc_final: 0.8225 (ttmm) REVERT: GF 38 LYS cc_start: 0.8729 (tttm) cc_final: 0.8517 (tptm) REVERT: GF 50 THR cc_start: 0.8691 (m) cc_final: 0.8449 (p) REVERT: GG 14 GLU cc_start: 0.7742 (pp20) cc_final: 0.7123 (pt0) REVERT: GH 50 THR cc_start: 0.8777 (m) cc_final: 0.8534 (t) REVERT: GI 37 ASP cc_start: 0.7374 (m-30) cc_final: 0.6711 (m-30) REVERT: GI 38 LYS cc_start: 0.8318 (tttt) cc_final: 0.7985 (tptt) REVERT: GI 40 GLU cc_start: 0.7012 (mt-10) cc_final: 0.6240 (mt-10) REVERT: GI 50 THR cc_start: 0.8132 (m) cc_final: 0.7875 (t) REVERT: GK 18 ASN cc_start: 0.7999 (t0) cc_final: 0.7625 (t0) REVERT: GK 19 VAL cc_start: 0.8043 (t) cc_final: 0.7657 (m) REVERT: GK 54 LYS cc_start: 0.8514 (tttt) cc_final: 0.7815 (ttmt) REVERT: GK 60 TYR cc_start: 0.8387 (t80) cc_final: 0.8133 (t80) REVERT: GK 69 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8430 (mt-10) REVERT: HA 40 GLU cc_start: 0.7650 (mp0) cc_final: 0.7068 (mp0) REVERT: HA 45 GLN cc_start: 0.8948 (tt0) cc_final: 0.8491 (tt0) REVERT: HA 50 THR cc_start: 0.8645 (m) cc_final: 0.8284 (p) REVERT: HA 54 LYS cc_start: 0.9029 (tttt) cc_final: 0.8407 (tttp) REVERT: HE 50 THR cc_start: 0.8830 (m) cc_final: 0.8298 (p) REVERT: HF 50 THR cc_start: 0.8643 (m) cc_final: 0.8393 (p) REVERT: HH 71 GLU cc_start: 0.7679 (tp30) cc_final: 0.7365 (tp30) REVERT: HI 37 ASP cc_start: 0.7356 (m-30) cc_final: 0.6878 (m-30) REVERT: HI 38 LYS cc_start: 0.8393 (tttt) cc_final: 0.7992 (tptt) REVERT: HI 40 GLU cc_start: 0.6937 (mt-10) cc_final: 0.6068 (mt-10) REVERT: HI 50 THR cc_start: 0.8191 (m) cc_final: 0.7835 (t) REVERT: HK 18 ASN cc_start: 0.7781 (t0) cc_final: 0.7475 (t0) REVERT: HK 19 VAL cc_start: 0.8600 (t) cc_final: 0.8321 (m) REVERT: HK 49 HIS cc_start: 0.7150 (m-70) cc_final: 0.6416 (m-70) REVERT: HK 54 LYS cc_start: 0.8336 (tttt) cc_final: 0.7715 (ttmt) REVERT: HK 69 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8241 (mt-10) REVERT: IA 40 GLU cc_start: 0.7654 (mp0) cc_final: 0.7015 (mp0) REVERT: IA 45 GLN cc_start: 0.8875 (tt0) cc_final: 0.8432 (tt0) REVERT: IA 50 THR cc_start: 0.8762 (m) cc_final: 0.8232 (t) REVERT: IA 54 LYS cc_start: 0.9037 (tttt) cc_final: 0.8566 (tttp) REVERT: IA 71 GLU cc_start: 0.7676 (mm-30) cc_final: 0.7292 (mm-30) REVERT: IB 50 THR cc_start: 0.9022 (m) cc_final: 0.8687 (p) REVERT: IC 15 ASP cc_start: 0.7305 (t0) cc_final: 0.7094 (t0) REVERT: IC 56 ARG cc_start: 0.8131 (mtt-85) cc_final: 0.7890 (ttm110) REVERT: ID 13 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8596 (mm) REVERT: IE 50 THR cc_start: 0.8797 (m) cc_final: 0.8258 (p) REVERT: IE 54 LYS cc_start: 0.8918 (tttt) cc_final: 0.8242 (ttmm) REVERT: IF 38 LYS cc_start: 0.8855 (tttm) cc_final: 0.8493 (tptm) REVERT: IF 50 THR cc_start: 0.8718 (m) cc_final: 0.8471 (p) REVERT: IH 50 THR cc_start: 0.8778 (m) cc_final: 0.8544 (t) REVERT: IH 71 GLU cc_start: 0.7608 (tp30) cc_final: 0.7242 (tp30) REVERT: II 38 LYS cc_start: 0.8646 (tttt) cc_final: 0.8177 (tptt) REVERT: II 50 THR cc_start: 0.8243 (m) cc_final: 0.7961 (t) REVERT: IJ 20 ILE cc_start: 0.9074 (mp) cc_final: 0.8842 (mt) REVERT: IK 18 ASN cc_start: 0.8066 (t0) cc_final: 0.7600 (t0) REVERT: IK 19 VAL cc_start: 0.8059 (t) cc_final: 0.7655 (m) REVERT: IK 54 LYS cc_start: 0.8526 (tttt) cc_final: 0.7833 (ttmt) REVERT: IK 60 TYR cc_start: 0.8459 (t80) cc_final: 0.7992 (t80) REVERT: IK 69 GLU cc_start: 0.8560 (mt-10) cc_final: 0.8261 (mt-10) REVERT: JA 45 GLN cc_start: 0.8965 (tt0) cc_final: 0.8592 (tt0) REVERT: JA 50 THR cc_start: 0.8850 (m) cc_final: 0.8147 (t) REVERT: JA 54 LYS cc_start: 0.9019 (tttt) cc_final: 0.8399 (tttp) REVERT: JB 14 GLU cc_start: 0.7910 (tp30) cc_final: 0.7600 (tp30) REVERT: JD 13 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8507 (mm) REVERT: JD 56 ARG cc_start: 0.8195 (mtt90) cc_final: 0.7762 (mtp-110) REVERT: JE 50 THR cc_start: 0.8724 (m) cc_final: 0.8203 (p) REVERT: JF 50 THR cc_start: 0.8689 (m) cc_final: 0.8465 (p) REVERT: JH 50 THR cc_start: 0.9024 (m) cc_final: 0.8762 (t) REVERT: JI 40 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6936 (mt-10) REVERT: JI 50 THR cc_start: 0.8361 (m) cc_final: 0.7994 (t) REVERT: JK 54 LYS cc_start: 0.8447 (tttt) cc_final: 0.7849 (ttmt) REVERT: JK 69 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8372 (mt-10) REVERT: KA 40 GLU cc_start: 0.7419 (mp0) cc_final: 0.6817 (mp0) REVERT: KA 45 GLN cc_start: 0.8899 (tt0) cc_final: 0.8501 (tt0) REVERT: KA 50 THR cc_start: 0.8753 (m) cc_final: 0.8211 (t) REVERT: KA 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8511 (tttp) REVERT: KB 14 GLU cc_start: 0.7818 (tp30) cc_final: 0.7522 (tp30) REVERT: KB 50 THR cc_start: 0.9174 (m) cc_final: 0.8877 (p) REVERT: KE 68 ILE cc_start: 0.8842 (OUTLIER) cc_final: 0.8489 (pt) REVERT: KF 50 THR cc_start: 0.8737 (m) cc_final: 0.8488 (p) REVERT: KG 37 ASP cc_start: 0.7573 (m-30) cc_final: 0.7061 (p0) REVERT: KI 37 ASP cc_start: 0.7803 (m-30) cc_final: 0.7337 (p0) REVERT: KI 50 THR cc_start: 0.8263 (m) cc_final: 0.7916 (t) REVERT: KI 54 LYS cc_start: 0.8196 (tttt) cc_final: 0.7682 (ttmt) REVERT: KJ 20 ILE cc_start: 0.9147 (mp) cc_final: 0.8891 (mt) REVERT: KK 18 ASN cc_start: 0.7920 (t0) cc_final: 0.7527 (t0) REVERT: KK 54 LYS cc_start: 0.8331 (tttt) cc_final: 0.7777 (ttmt) REVERT: KK 60 TYR cc_start: 0.8423 (t80) cc_final: 0.7930 (t80) REVERT: KK 69 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8404 (mt-10) REVERT: LA 45 GLN cc_start: 0.8952 (tt0) cc_final: 0.8536 (tt0) REVERT: LA 50 THR cc_start: 0.8595 (m) cc_final: 0.8240 (p) REVERT: LA 54 LYS cc_start: 0.9019 (tttt) cc_final: 0.8385 (tttp) REVERT: LB 54 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.8070 (ttmm) REVERT: LC 56 ARG cc_start: 0.8228 (mtt90) cc_final: 0.7952 (ttm110) REVERT: LD 67 VAL cc_start: 0.8756 (OUTLIER) cc_final: 0.8493 (p) REVERT: LE 50 THR cc_start: 0.8841 (m) cc_final: 0.8304 (p) REVERT: LF 50 THR cc_start: 0.8702 (m) cc_final: 0.8438 (p) REVERT: LG 37 ASP cc_start: 0.8554 (OUTLIER) cc_final: 0.8104 (p0) REVERT: LG 56 ARG cc_start: 0.8275 (mtt-85) cc_final: 0.8011 (ptp-110) REVERT: LH 71 GLU cc_start: 0.7683 (tp30) cc_final: 0.7349 (tp30) REVERT: LI 38 LYS cc_start: 0.8353 (tttt) cc_final: 0.7962 (tptt) REVERT: LI 50 THR cc_start: 0.8322 (m) cc_final: 0.7939 (t) REVERT: LJ 10 ILE cc_start: 0.9407 (mt) cc_final: 0.9142 (mt) REVERT: LK 18 ASN cc_start: 0.8006 (t0) cc_final: 0.7653 (t0) REVERT: LK 19 VAL cc_start: 0.8248 (t) cc_final: 0.7891 (m) REVERT: LK 54 LYS cc_start: 0.8545 (tttt) cc_final: 0.7987 (ttmt) REVERT: LK 60 TYR cc_start: 0.8391 (t80) cc_final: 0.8130 (t80) REVERT: LK 69 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8455 (mt-10) REVERT: MA 45 GLN cc_start: 0.8880 (tt0) cc_final: 0.8445 (tt0) REVERT: MA 50 THR cc_start: 0.8700 (m) cc_final: 0.8106 (t) REVERT: MA 54 LYS cc_start: 0.9004 (tttt) cc_final: 0.8549 (tttm) REVERT: MB 14 GLU cc_start: 0.7793 (tp30) cc_final: 0.7531 (tp30) REVERT: MB 54 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.7997 (ttmm) REVERT: MC 40 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7644 (mt-10) REVERT: ME 48 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7324 (mm-30) REVERT: ME 50 THR cc_start: 0.8855 (m) cc_final: 0.8327 (p) REVERT: MF 50 THR cc_start: 0.8697 (m) cc_final: 0.8429 (p) REVERT: MG 6 ASP cc_start: 0.7760 (OUTLIER) cc_final: 0.7390 (t0) REVERT: MG 56 ARG cc_start: 0.8408 (mtt-85) cc_final: 0.8140 (ptp-110) REVERT: MH 50 THR cc_start: 0.8811 (m) cc_final: 0.8524 (t) REVERT: MI 14 GLU cc_start: 0.8370 (mm-30) cc_final: 0.8065 (mm-30) REVERT: MI 37 ASP cc_start: 0.7421 (m-30) cc_final: 0.6975 (m-30) REVERT: MI 38 LYS cc_start: 0.8575 (tttt) cc_final: 0.8309 (tptt) REVERT: MI 40 GLU cc_start: 0.7117 (mt-10) cc_final: 0.6106 (mt-10) REVERT: MI 50 THR cc_start: 0.8199 (m) cc_final: 0.7866 (t) REVERT: MI 54 LYS cc_start: 0.8182 (tttt) cc_final: 0.7641 (ttmt) REVERT: MI 71 GLU cc_start: 0.7280 (mp0) cc_final: 0.7050 (mp0) REVERT: MK 18 ASN cc_start: 0.7931 (t0) cc_final: 0.7465 (t0) REVERT: MK 19 VAL cc_start: 0.8160 (t) cc_final: 0.7787 (m) REVERT: MK 54 LYS cc_start: 0.8562 (tttt) cc_final: 0.7885 (ttmt) REVERT: MK 56 ARG cc_start: 0.8382 (mtt90) cc_final: 0.8138 (mtt90) REVERT: MK 60 TYR cc_start: 0.8242 (t80) cc_final: 0.7896 (t80) REVERT: NA 45 GLN cc_start: 0.8943 (tt0) cc_final: 0.8501 (tt0) REVERT: NA 50 THR cc_start: 0.8659 (m) cc_final: 0.8143 (t) REVERT: NA 54 LYS cc_start: 0.9020 (tttt) cc_final: 0.8448 (tttp) REVERT: NC 56 ARG cc_start: 0.8212 (mtt90) cc_final: 0.7995 (ttm110) REVERT: NE 50 THR cc_start: 0.8834 (m) cc_final: 0.8284 (p) REVERT: NE 54 LYS cc_start: 0.8534 (tttt) cc_final: 0.8209 (ttmm) REVERT: NF 40 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7629 (mt-10) REVERT: NF 50 THR cc_start: 0.8695 (m) cc_final: 0.8460 (p) REVERT: NH 50 THR cc_start: 0.8810 (m) cc_final: 0.8531 (t) REVERT: NH 71 GLU cc_start: 0.7569 (tp30) cc_final: 0.7293 (tp30) REVERT: NI 14 GLU cc_start: 0.8511 (mm-30) cc_final: 0.8119 (mm-30) REVERT: NI 37 ASP cc_start: 0.7362 (m-30) cc_final: 0.6942 (m-30) REVERT: NI 38 LYS cc_start: 0.8344 (tttt) cc_final: 0.7984 (tptt) REVERT: NI 40 GLU cc_start: 0.6942 (mt-10) cc_final: 0.6117 (mt-10) REVERT: NI 50 THR cc_start: 0.8197 (m) cc_final: 0.7832 (t) REVERT: NK 18 ASN cc_start: 0.7875 (t0) cc_final: 0.7626 (t0) REVERT: NK 48 GLU cc_start: 0.7668 (pm20) cc_final: 0.7135 (pm20) REVERT: NK 49 HIS cc_start: 0.7053 (m-70) cc_final: 0.6658 (m170) REVERT: NK 54 LYS cc_start: 0.8360 (tttt) cc_final: 0.7782 (ttmt) REVERT: NK 60 TYR cc_start: 0.8437 (t80) cc_final: 0.7994 (t80) REVERT: NK 69 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8439 (mt-10) REVERT: OA 40 GLU cc_start: 0.7586 (mp0) cc_final: 0.7228 (mp0) REVERT: OA 45 GLN cc_start: 0.8921 (tt0) cc_final: 0.8532 (tt0) REVERT: OA 50 THR cc_start: 0.8886 (m) cc_final: 0.8195 (t) REVERT: OA 54 LYS cc_start: 0.8981 (tttt) cc_final: 0.8473 (tttm) REVERT: OB 14 GLU cc_start: 0.7765 (tp30) cc_final: 0.7499 (tp30) REVERT: OB 50 THR cc_start: 0.9074 (m) cc_final: 0.8859 (p) REVERT: OC 56 ARG cc_start: 0.8265 (mtt90) cc_final: 0.8005 (ttm110) REVERT: OE 50 THR cc_start: 0.8552 (m) cc_final: 0.8181 (p) REVERT: OE 54 LYS cc_start: 0.8910 (tttt) cc_final: 0.8469 (ttmm) REVERT: OF 38 LYS cc_start: 0.8793 (tttm) cc_final: 0.8404 (tptm) REVERT: OF 50 THR cc_start: 0.8713 (m) cc_final: 0.8444 (p) REVERT: OH 50 THR cc_start: 0.8750 (m) cc_final: 0.8448 (t) REVERT: OI 14 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8226 (mm-30) REVERT: OI 50 THR cc_start: 0.8375 (m) cc_final: 0.8019 (t) REVERT: OJ 10 ILE cc_start: 0.9331 (mt) cc_final: 0.9118 (mt) REVERT: OK 18 ASN cc_start: 0.7620 (t0) cc_final: 0.7388 (t0) REVERT: OK 49 HIS cc_start: 0.7365 (m-70) cc_final: 0.7120 (m-70) REVERT: OK 54 LYS cc_start: 0.8385 (tttt) cc_final: 0.7787 (ttmt) REVERT: OK 69 GLU cc_start: 0.8433 (mt-10) cc_final: 0.8113 (mt-10) REVERT: PA 50 THR cc_start: 0.8931 (m) cc_final: 0.8212 (t) REVERT: PA 54 LYS cc_start: 0.9044 (tttt) cc_final: 0.8351 (tttp) REVERT: PB 50 THR cc_start: 0.9052 (m) cc_final: 0.8739 (p) REVERT: PC 50 THR cc_start: 0.8982 (m) cc_final: 0.8602 (p) REVERT: PC 56 ARG cc_start: 0.8278 (mtt90) cc_final: 0.7987 (ttm110) REVERT: PE 40 GLU cc_start: 0.8294 (mt-10) cc_final: 0.7815 (mt-10) REVERT: PE 48 GLU cc_start: 0.7769 (mm-30) cc_final: 0.7515 (mm-30) REVERT: PE 50 THR cc_start: 0.8745 (m) cc_final: 0.8226 (p) REVERT: PH 50 THR cc_start: 0.8955 (m) cc_final: 0.8724 (t) REVERT: PH 71 GLU cc_start: 0.7536 (tp30) cc_final: 0.6946 (tp30) REVERT: PI 37 ASP cc_start: 0.7857 (m-30) cc_final: 0.7303 (m-30) REVERT: PI 38 LYS cc_start: 0.8595 (tttt) cc_final: 0.8280 (tptt) REVERT: PI 40 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6484 (mt-10) REVERT: PI 50 THR cc_start: 0.8311 (m) cc_final: 0.7960 (t) REVERT: PK 19 VAL cc_start: 0.8173 (t) cc_final: 0.7830 (m) REVERT: PK 54 LYS cc_start: 0.8479 (tttt) cc_final: 0.7876 (ttmt) REVERT: PK 69 GLU cc_start: 0.8770 (mt-10) cc_final: 0.8456 (mt-10) REVERT: QA 54 LYS cc_start: 0.8994 (tttt) cc_final: 0.8415 (tttp) REVERT: QB 14 GLU cc_start: 0.7874 (tp30) cc_final: 0.7550 (tp30) REVERT: QB 50 THR cc_start: 0.9050 (m) cc_final: 0.8719 (p) REVERT: QE 54 LYS cc_start: 0.8744 (tttt) cc_final: 0.8318 (ttmm) REVERT: QF 50 THR cc_start: 0.8674 (m) cc_final: 0.8382 (p) REVERT: QI 50 THR cc_start: 0.8251 (m) cc_final: 0.7884 (t) REVERT: QI 54 LYS cc_start: 0.8187 (tttt) cc_final: 0.7685 (ttmt) REVERT: QJ 20 ILE cc_start: 0.9214 (mp) cc_final: 0.8923 (mt) REVERT: QK 54 LYS cc_start: 0.8570 (tttt) cc_final: 0.8050 (ttmt) REVERT: QK 56 ARG cc_start: 0.8322 (mtt90) cc_final: 0.8078 (mtt90) REVERT: QK 69 GLU cc_start: 0.8766 (mt-10) cc_final: 0.8477 (mt-10) REVERT: RA 45 GLN cc_start: 0.8834 (tt0) cc_final: 0.8378 (tt0) REVERT: RA 50 THR cc_start: 0.8736 (m) cc_final: 0.8129 (t) REVERT: RA 54 LYS cc_start: 0.8988 (tttt) cc_final: 0.8418 (tttp) REVERT: RB 50 THR cc_start: 0.9178 (m) cc_final: 0.8956 (p) REVERT: RC 56 ARG cc_start: 0.8212 (mtt90) cc_final: 0.7976 (ttm110) REVERT: RD 60 TYR cc_start: 0.7831 (t80) cc_final: 0.7586 (t80) REVERT: RE 48 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7331 (mm-30) REVERT: RE 50 THR cc_start: 0.8782 (m) cc_final: 0.8242 (p) REVERT: RF 50 THR cc_start: 0.8698 (m) cc_final: 0.8465 (p) REVERT: RI 37 ASP cc_start: 0.7367 (m-30) cc_final: 0.6957 (m-30) REVERT: RI 38 LYS cc_start: 0.8351 (tttt) cc_final: 0.7996 (tptt) REVERT: RI 40 GLU cc_start: 0.6942 (mt-10) cc_final: 0.6032 (mt-10) REVERT: RI 50 THR cc_start: 0.8210 (m) cc_final: 0.7856 (t) REVERT: RK 18 ASN cc_start: 0.7717 (t0) cc_final: 0.7169 (p0) REVERT: RK 54 LYS cc_start: 0.8568 (tttt) cc_final: 0.8000 (ttmt) REVERT: RK 60 TYR cc_start: 0.8553 (t80) cc_final: 0.8225 (t80) REVERT: RK 69 GLU cc_start: 0.8647 (mt-10) cc_final: 0.8387 (mt-10) REVERT: SA 45 GLN cc_start: 0.8867 (tt0) cc_final: 0.8470 (tt0) REVERT: SA 50 THR cc_start: 0.8687 (m) cc_final: 0.8108 (t) REVERT: SA 54 LYS cc_start: 0.9003 (tttt) cc_final: 0.8378 (tttp) REVERT: SC 56 ARG cc_start: 0.8232 (mtt90) cc_final: 0.7976 (ttm110) REVERT: SE 40 GLU cc_start: 0.8326 (mt-10) cc_final: 0.7902 (mt-10) REVERT: SE 48 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7173 (mm-30) REVERT: SE 50 THR cc_start: 0.8868 (m) cc_final: 0.8343 (p) REVERT: SE 54 LYS cc_start: 0.8944 (tttt) cc_final: 0.8359 (ttmm) REVERT: SE 68 ILE cc_start: 0.9055 (OUTLIER) cc_final: 0.8634 (pt) REVERT: SF 50 THR cc_start: 0.8709 (m) cc_final: 0.8482 (p) REVERT: SG 6 ASP cc_start: 0.7819 (OUTLIER) cc_final: 0.7335 (t70) REVERT: SG 56 ARG cc_start: 0.8515 (mtt-85) cc_final: 0.8234 (ptp-110) REVERT: SH 50 THR cc_start: 0.9032 (m) cc_final: 0.8757 (t) REVERT: SI 50 THR cc_start: 0.8296 (m) cc_final: 0.7963 (t) REVERT: SK 54 LYS cc_start: 0.8482 (tttt) cc_final: 0.8087 (ttmt) REVERT: SK 60 TYR cc_start: 0.8356 (t80) cc_final: 0.7947 (t80) REVERT: TA 40 GLU cc_start: 0.7709 (mp0) cc_final: 0.7135 (mp0) REVERT: TA 45 GLN cc_start: 0.8976 (tt0) cc_final: 0.8530 (tt0) REVERT: TA 50 THR cc_start: 0.8912 (m) cc_final: 0.8209 (t) REVERT: TA 54 LYS cc_start: 0.9040 (tttt) cc_final: 0.8268 (tttp) REVERT: TB 50 THR cc_start: 0.9177 (m) cc_final: 0.8832 (p) REVERT: TC 58 LYS cc_start: 0.8646 (ttmm) cc_final: 0.8042 (ptmm) REVERT: TE 50 THR cc_start: 0.8510 (m) cc_final: 0.8238 (p) REVERT: TE 54 LYS cc_start: 0.8808 (tttt) cc_final: 0.8344 (ttmm) REVERT: TF 38 LYS cc_start: 0.8824 (tttm) cc_final: 0.8377 (tptm) REVERT: TF 50 THR cc_start: 0.8740 (m) cc_final: 0.8500 (p) REVERT: TG 40 GLU cc_start: 0.6551 (mp0) cc_final: 0.5768 (mp0) REVERT: TH 50 THR cc_start: 0.9024 (m) cc_final: 0.8752 (t) REVERT: TI 50 THR cc_start: 0.8298 (m) cc_final: 0.7959 (t) REVERT: TJ 10 ILE cc_start: 0.9398 (mt) cc_final: 0.9170 (mt) REVERT: TJ 60 TYR cc_start: 0.8392 (t80) cc_final: 0.8188 (t80) REVERT: TK 48 GLU cc_start: 0.8158 (pm20) cc_final: 0.7584 (pm20) REVERT: TK 54 LYS cc_start: 0.8425 (tttt) cc_final: 0.8014 (ttmt) REVERT: TK 60 TYR cc_start: 0.8550 (t80) cc_final: 0.8229 (t80) REVERT: TK 69 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8369 (mt-10) REVERT: UA 45 GLN cc_start: 0.8940 (tt0) cc_final: 0.8503 (tt0) REVERT: UA 50 THR cc_start: 0.8750 (m) cc_final: 0.8230 (t) REVERT: UA 54 LYS cc_start: 0.8994 (tttt) cc_final: 0.8464 (tttp) REVERT: UB 50 THR cc_start: 0.9148 (m) cc_final: 0.8854 (p) REVERT: UC 14 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: UE 40 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7835 (mt-10) REVERT: UE 50 THR cc_start: 0.8829 (m) cc_final: 0.8278 (p) REVERT: UE 54 LYS cc_start: 0.8482 (tttt) cc_final: 0.8203 (ttmm) REVERT: UH 71 GLU cc_start: 0.7141 (tp30) cc_final: 0.6785 (tp30) REVERT: UI 14 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8034 (mm-30) REVERT: UI 37 ASP cc_start: 0.7410 (m-30) cc_final: 0.6995 (m-30) REVERT: UI 38 LYS cc_start: 0.8310 (tttt) cc_final: 0.7983 (tptt) REVERT: UI 40 GLU cc_start: 0.6990 (mt-10) cc_final: 0.6105 (mt-10) REVERT: UI 50 THR cc_start: 0.8167 (m) cc_final: 0.7842 (t) REVERT: UK 18 ASN cc_start: 0.7723 (t0) cc_final: 0.7317 (t0) REVERT: UK 48 GLU cc_start: 0.7986 (pm20) cc_final: 0.7291 (pm20) REVERT: UK 49 HIS cc_start: 0.7170 (m-70) cc_final: 0.6859 (m170) REVERT: UK 54 LYS cc_start: 0.8352 (tttt) cc_final: 0.7799 (ttmt) REVERT: UK 60 TYR cc_start: 0.8516 (t80) cc_final: 0.8172 (t80) REVERT: VA 45 GLN cc_start: 0.9073 (tt0) cc_final: 0.8655 (tt0) REVERT: VA 50 THR cc_start: 0.8879 (m) cc_final: 0.8170 (t) REVERT: VA 54 LYS cc_start: 0.8763 (tttt) cc_final: 0.8420 (tttm) REVERT: VB 50 THR cc_start: 0.9064 (m) cc_final: 0.8721 (p) REVERT: VC 56 ARG cc_start: 0.8232 (mtt90) cc_final: 0.7978 (ttm110) REVERT: VE 50 THR cc_start: 0.8744 (m) cc_final: 0.8186 (p) REVERT: VE 54 LYS cc_start: 0.8979 (tttt) cc_final: 0.8333 (ttmm) REVERT: VF 50 THR cc_start: 0.8692 (m) cc_final: 0.8469 (p) REVERT: VG 40 GLU cc_start: 0.6608 (mp0) cc_final: 0.5764 (mp0) REVERT: VH 50 THR cc_start: 0.8746 (m) cc_final: 0.8422 (t) REVERT: VH 71 GLU cc_start: 0.7126 (tp30) cc_final: 0.6665 (tp30) REVERT: VI 37 ASP cc_start: 0.8595 (p0) cc_final: 0.7490 (p0) REVERT: VI 40 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6382 (mt-10) REVERT: VI 50 THR cc_start: 0.8345 (m) cc_final: 0.7953 (t) REVERT: VI 54 LYS cc_start: 0.8133 (tttt) cc_final: 0.7639 (ttmt) REVERT: VK 18 ASN cc_start: 0.7724 (t0) cc_final: 0.7310 (t0) REVERT: VK 38 LYS cc_start: 0.8355 (tptm) cc_final: 0.8102 (tptm) REVERT: VK 54 LYS cc_start: 0.8310 (tttt) cc_final: 0.7787 (ttmt) REVERT: VK 69 GLU cc_start: 0.8647 (mt-10) cc_final: 0.8369 (mt-10) REVERT: WA 45 GLN cc_start: 0.8846 (tt0) cc_final: 0.8425 (tt0) REVERT: WA 50 THR cc_start: 0.8893 (m) cc_final: 0.8203 (t) REVERT: WA 54 LYS cc_start: 0.9028 (tttt) cc_final: 0.8389 (tttp) REVERT: WB 14 GLU cc_start: 0.7758 (tp30) cc_final: 0.7551 (tp30) REVERT: WB 50 THR cc_start: 0.8929 (m) cc_final: 0.8618 (p) REVERT: WC 50 THR cc_start: 0.8928 (m) cc_final: 0.8513 (p) REVERT: WC 56 ARG cc_start: 0.8165 (mtt-85) cc_final: 0.7849 (ttm110) REVERT: WD 67 VAL cc_start: 0.8755 (OUTLIER) cc_final: 0.8481 (p) REVERT: WE 50 THR cc_start: 0.8703 (m) cc_final: 0.8169 (p) REVERT: WF 38 LYS cc_start: 0.8833 (tttt) cc_final: 0.8436 (tptm) REVERT: WF 50 THR cc_start: 0.8692 (m) cc_final: 0.8465 (p) REVERT: WG 38 LYS cc_start: 0.8297 (tttt) cc_final: 0.7880 (tttp) REVERT: WG 40 GLU cc_start: 0.7006 (mp0) cc_final: 0.6679 (mp0) REVERT: WH 38 LYS cc_start: 0.8896 (tptm) cc_final: 0.8640 (tptp) REVERT: WH 50 THR cc_start: 0.8718 (m) cc_final: 0.8403 (t) REVERT: WI 37 ASP cc_start: 0.8381 (p0) cc_final: 0.8106 (p0) REVERT: WI 38 LYS cc_start: 0.8767 (tttt) cc_final: 0.8065 (tptt) REVERT: WK 19 VAL cc_start: 0.8455 (t) cc_final: 0.8208 (m) REVERT: WK 54 LYS cc_start: 0.8376 (tttt) cc_final: 0.7864 (ttmt) REVERT: WK 69 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8215 (mt-10) REVERT: XA 45 GLN cc_start: 0.8863 (tt0) cc_final: 0.8444 (tt0) REVERT: XA 50 THR cc_start: 0.8646 (m) cc_final: 0.8000 (t) REVERT: XA 54 LYS cc_start: 0.9026 (tttt) cc_final: 0.8386 (tttp) REVERT: XB 14 GLU cc_start: 0.7795 (tp30) cc_final: 0.7528 (tp30) REVERT: XD 13 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8732 (mm) REVERT: XE 48 GLU cc_start: 0.7359 (mm-30) cc_final: 0.7159 (mm-30) REVERT: XE 50 THR cc_start: 0.8710 (m) cc_final: 0.8174 (p) REVERT: XE 54 LYS cc_start: 0.8523 (tttt) cc_final: 0.8321 (ttmm) REVERT: XF 50 THR cc_start: 0.8640 (m) cc_final: 0.8388 (p) REVERT: XG 71 GLU cc_start: 0.7240 (mp0) cc_final: 0.7008 (mp0) REVERT: XH 50 THR cc_start: 0.9014 (m) cc_final: 0.8801 (t) REVERT: XH 71 GLU cc_start: 0.6596 (tp30) cc_final: 0.6122 (tp30) REVERT: XI 37 ASP cc_start: 0.8510 (p0) cc_final: 0.8224 (p0) REVERT: XI 50 THR cc_start: 0.8376 (m) cc_final: 0.8004 (t) REVERT: XJ 20 ILE cc_start: 0.9044 (mp) cc_final: 0.8784 (mt) REVERT: XK 18 ASN cc_start: 0.7780 (t0) cc_final: 0.7333 (t0) REVERT: XK 19 VAL cc_start: 0.8176 (t) cc_final: 0.7854 (m) REVERT: XK 54 LYS cc_start: 0.8545 (tttt) cc_final: 0.7965 (ttmt) REVERT: XK 60 TYR cc_start: 0.8543 (t80) cc_final: 0.8005 (t80) REVERT: XK 69 GLU cc_start: 0.8779 (mt-10) cc_final: 0.8430 (mt-10) outliers start: 873 outliers final: 781 residues processed: 3774 average time/residue: 0.8685 time to fit residues: 5809.2903 Evaluate side-chains 4094 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 795 poor density : 3299 time to evaluate : 9.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 49 HIS Chi-restraints excluded: chain AC residue 50 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 15 ASP Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AE residue 67 VAL Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AG residue 51 SER Chi-restraints excluded: chain AG residue 58 LYS Chi-restraints excluded: chain AH residue 67 VAL Chi-restraints excluded: chain AI residue 40 GLU Chi-restraints excluded: chain AI residue 53 ILE Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AJ residue 17 VAL Chi-restraints excluded: chain AJ residue 50 THR Chi-restraints excluded: chain AJ residue 67 VAL Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 50 THR Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 53 ILE Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 47 THR Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BC residue 50 THR Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 13 LEU Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BE residue 67 VAL Chi-restraints excluded: chain BF residue 13 LEU Chi-restraints excluded: chain BF residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 51 SER Chi-restraints excluded: chain BG residue 58 LYS Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BH residue 17 VAL Chi-restraints excluded: chain BH residue 67 VAL Chi-restraints excluded: chain BI residue 6 ASP Chi-restraints excluded: chain BI residue 40 GLU Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 17 VAL Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BJ residue 50 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 49 HIS Chi-restraints excluded: chain CB residue 53 ILE Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CF residue 13 LEU Chi-restraints excluded: chain CG residue 15 ASP Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 15 ASP Chi-restraints excluded: chain CH residue 17 VAL Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CI residue 6 ASP Chi-restraints excluded: chain CJ residue 15 ASP Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 49 HIS Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 53 ILE Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DC residue 50 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 13 LEU Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 34 GLU Chi-restraints excluded: chain DG residue 37 ASP Chi-restraints excluded: chain DG residue 47 THR Chi-restraints excluded: chain DG residue 51 SER Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 15 ASP Chi-restraints excluded: chain DH residue 17 VAL Chi-restraints excluded: chain DH residue 53 ILE Chi-restraints excluded: chain DH residue 67 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 17 VAL Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 47 THR Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 53 ILE Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 8 VAL Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 50 THR Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EG residue 47 THR Chi-restraints excluded: chain EG residue 51 SER Chi-restraints excluded: chain EH residue 15 ASP Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EI residue 53 ILE Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 17 VAL Chi-restraints excluded: chain EJ residue 20 ILE Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EJ residue 67 VAL Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 49 HIS Chi-restraints excluded: chain FB residue 50 THR Chi-restraints excluded: chain FB residue 53 ILE Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 50 THR Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 13 LEU Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FG residue 58 LYS Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 17 VAL Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 53 ILE Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GC residue 49 HIS Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 47 THR Chi-restraints excluded: chain GD residue 50 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GE residue 47 THR Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GG residue 37 ASP Chi-restraints excluded: chain GG residue 47 THR Chi-restraints excluded: chain GG residue 50 THR Chi-restraints excluded: chain GH residue 17 VAL Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GI residue 6 ASP Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 17 VAL Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 47 THR Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HA residue 67 VAL Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 50 THR Chi-restraints excluded: chain HB residue 53 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 37 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 49 HIS Chi-restraints excluded: chain HC residue 50 THR Chi-restraints excluded: chain HD residue 8 VAL Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 50 THR Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HE residue 67 VAL Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HF residue 41 VAL Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 63 THR Chi-restraints excluded: chain HH residue 37 ASP Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 6 ASP Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 17 VAL Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 47 THR Chi-restraints excluded: chain HJ residue 50 THR Chi-restraints excluded: chain HJ residue 67 VAL Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 53 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 13 LEU Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IE residue 67 VAL Chi-restraints excluded: chain IF residue 13 LEU Chi-restraints excluded: chain IG residue 34 GLU Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain IH residue 17 VAL Chi-restraints excluded: chain IH residue 67 VAL Chi-restraints excluded: chain II residue 6 ASP Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 17 VAL Chi-restraints excluded: chain IJ residue 47 THR Chi-restraints excluded: chain IJ residue 67 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 58 LYS Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 53 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 37 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JE residue 67 VAL Chi-restraints excluded: chain JF residue 13 LEU Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JF residue 41 VAL Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 17 VAL Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 50 THR Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 8 VAL Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 53 ILE Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KC residue 49 HIS Chi-restraints excluded: chain KD residue 14 GLU Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 47 THR Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 47 THR Chi-restraints excluded: chain KE residue 49 HIS Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KG residue 49 HIS Chi-restraints excluded: chain KG residue 51 SER Chi-restraints excluded: chain KH residue 17 VAL Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KI residue 6 ASP Chi-restraints excluded: chain KJ residue 17 VAL Chi-restraints excluded: chain KJ residue 47 THR Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KJ residue 67 VAL Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 53 ILE Chi-restraints excluded: chain LB residue 54 LYS Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 37 ASP Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LD residue 47 THR Chi-restraints excluded: chain LD residue 67 VAL Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LE residue 67 VAL Chi-restraints excluded: chain LF residue 8 VAL Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LF residue 41 VAL Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 37 ASP Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 17 VAL Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 67 VAL Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LI residue 40 GLU Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 17 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LJ residue 56 ARG Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 50 THR Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 49 HIS Chi-restraints excluded: chain MB residue 50 THR Chi-restraints excluded: chain MB residue 53 ILE Chi-restraints excluded: chain MB residue 54 LYS Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 49 HIS Chi-restraints excluded: chain MD residue 8 VAL Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 50 THR Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 8 VAL Chi-restraints excluded: chain MF residue 13 LEU Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 6 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 47 THR Chi-restraints excluded: chain MG residue 50 THR Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 6 ASP Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 17 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 56 ARG Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 49 HIS Chi-restraints excluded: chain NB residue 50 THR Chi-restraints excluded: chain NB residue 53 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 50 THR Chi-restraints excluded: chain ND residue 8 VAL Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 17 VAL Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 6 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 17 VAL Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NJ residue 67 VAL Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 53 ILE Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OD residue 8 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 47 THR Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OE residue 47 THR Chi-restraints excluded: chain OE residue 67 VAL Chi-restraints excluded: chain OF residue 13 LEU Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 47 THR Chi-restraints excluded: chain OG residue 50 THR Chi-restraints excluded: chain OG residue 58 LYS Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 17 VAL Chi-restraints excluded: chain OH residue 53 ILE Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 17 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OJ residue 68 ILE Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 50 THR Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 14 GLU Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 53 ILE Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PC residue 63 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 50 THR Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PE residue 67 VAL Chi-restraints excluded: chain PF residue 13 LEU Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 47 THR Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 15 ASP Chi-restraints excluded: chain PJ residue 17 VAL Chi-restraints excluded: chain PJ residue 20 ILE Chi-restraints excluded: chain PJ residue 50 THR Chi-restraints excluded: chain PJ residue 67 VAL Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 50 THR Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 50 THR Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 53 ILE Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QD residue 14 GLU Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 47 THR Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 47 THR Chi-restraints excluded: chain QE residue 49 HIS Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 49 HIS Chi-restraints excluded: chain QG residue 51 SER Chi-restraints excluded: chain QG residue 58 LYS Chi-restraints excluded: chain QH residue 13 LEU Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QI residue 6 ASP Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QJ residue 54 LYS Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 15 ASP Chi-restraints excluded: chain RB residue 53 ILE Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RE residue 67 VAL Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 37 ASP Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RG residue 51 SER Chi-restraints excluded: chain RG residue 58 LYS Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 6 ASP Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 17 VAL Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 13 LEU Chi-restraints excluded: chain RK residue 50 THR Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 49 HIS Chi-restraints excluded: chain SB residue 50 THR Chi-restraints excluded: chain SB residue 53 ILE Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 37 ASP Chi-restraints excluded: chain SC residue 49 HIS Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 47 THR Chi-restraints excluded: chain SD residue 50 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SF residue 13 LEU Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 34 GLU Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 51 SER Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 6 ASP Chi-restraints excluded: chain SI residue 40 GLU Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 17 VAL Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SJ residue 50 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 53 ILE Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TE residue 47 THR Chi-restraints excluded: chain TF residue 13 LEU Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TG residue 51 SER Chi-restraints excluded: chain TG residue 58 LYS Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 53 ILE Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TI residue 6 ASP Chi-restraints excluded: chain TJ residue 17 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 50 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 20 ILE Chi-restraints excluded: chain UB residue 53 ILE Chi-restraints excluded: chain UB residue 63 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 14 GLU Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 47 THR Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UE residue 67 VAL Chi-restraints excluded: chain UF residue 13 LEU Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 51 SER Chi-restraints excluded: chain UG residue 58 LYS Chi-restraints excluded: chain UH residue 17 VAL Chi-restraints excluded: chain UH residue 67 VAL Chi-restraints excluded: chain UI residue 6 ASP Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UJ residue 67 VAL Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 58 LYS Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain UK residue 69 GLU Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 53 ILE Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VD residue 67 VAL Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VE residue 67 VAL Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 17 VAL Chi-restraints excluded: chain VJ residue 20 ILE Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 50 THR Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VJ residue 67 VAL Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 56 ARG Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 53 ILE Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 8 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WE residue 67 VAL Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WG residue 50 THR Chi-restraints excluded: chain WG residue 51 SER Chi-restraints excluded: chain WG residue 58 LYS Chi-restraints excluded: chain WG residue 71 GLU Chi-restraints excluded: chain WH residue 37 ASP Chi-restraints excluded: chain WH residue 53 ILE Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 50 THR Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 17 VAL Chi-restraints excluded: chain WJ residue 20 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 50 THR Chi-restraints excluded: chain WJ residue 56 ARG Chi-restraints excluded: chain WJ residue 67 VAL Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 50 THR Chi-restraints excluded: chain WK residue 61 ILE Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 49 HIS Chi-restraints excluded: chain XB residue 50 THR Chi-restraints excluded: chain XB residue 53 ILE Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 13 LEU Chi-restraints excluded: chain XC residue 15 ASP Chi-restraints excluded: chain XC residue 37 ASP Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 50 THR Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 13 LEU Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XE residue 67 VAL Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 47 THR Chi-restraints excluded: chain XG residue 51 SER Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 17 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 13 LEU Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 4.9990 chunk 1218 optimal weight: 0.0050 chunk 1112 optimal weight: 1.9990 chunk 1185 optimal weight: 10.0000 chunk 713 optimal weight: 9.9990 chunk 516 optimal weight: 0.0070 chunk 930 optimal weight: 10.0000 chunk 363 optimal weight: 10.0000 chunk 1071 optimal weight: 10.0000 chunk 1121 optimal weight: 4.9990 chunk 1181 optimal weight: 10.0000 overall best weight: 2.4018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AK 62 GLN CE 62 GLN CK 62 GLN DA 62 GLN DK 62 GLN EA 62 GLN EI 62 GLN FA 62 GLN HK 49 HIS JK 62 GLN KG 49 HIS LA 62 GLN MA 62 GLN ME 62 GLN NA 62 GLN OK 62 GLN PE 62 GLN PF 62 GLN PG 49 HIS PK 62 GLN QA 62 GLN QG 49 HIS TF 62 GLN UA 62 GLN UD 62 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.5525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 110880 Z= 0.229 Angle : 0.537 6.540 148896 Z= 0.295 Chirality : 0.051 0.248 18216 Planarity : 0.002 0.043 18744 Dihedral : 4.052 17.009 14520 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Rotamer: Outliers : 5.73 % Allowed : 29.62 % Favored : 64.65 % 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: -0.86 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.17 (0.06), residues: 8448 loop : -1.11 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISKG 49 PHE 0.024 0.002 PHEBH 7 TYR 0.025 0.003 TYRPK 60 ARG 0.009 0.001 ARGNG 56 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4174 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 696 poor density : 3478 time to evaluate : 9.365 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: AA 45 GLN cc_start: 0.8843 (tt0) cc_final: 0.8443 (tt0) REVERT: AA 50 THR cc_start: 0.8639 (m) cc_final: 0.7979 (t) REVERT: AA 54 LYS cc_start: 0.8936 (tttt) cc_final: 0.8524 (tttm) REVERT: AB 14 GLU cc_start: 0.7906 (tp30) cc_final: 0.7592 (tp30) REVERT: AB 50 THR cc_start: 0.9088 (m) cc_final: 0.8849 (p) REVERT: AD 40 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7974 (tt0) REVERT: AE 50 THR cc_start: 0.8724 (m) cc_final: 0.8287 (p) REVERT: AF 50 THR cc_start: 0.8655 (m) cc_final: 0.8422 (p) REVERT: AI 50 THR cc_start: 0.8280 (m) cc_final: 0.7907 (t) REVERT: AI 54 LYS cc_start: 0.8033 (tttt) cc_final: 0.7646 (ttpt) REVERT: AK 19 VAL cc_start: 0.8376 (t) cc_final: 0.8162 (m) REVERT: AK 54 LYS cc_start: 0.8300 (tttt) cc_final: 0.7808 (ttmt) REVERT: AK 69 GLU cc_start: 0.8397 (mt-10) cc_final: 0.8094 (mt-10) REVERT: BA 40 GLU cc_start: 0.8022 (mp0) cc_final: 0.7633 (mp0) REVERT: BA 45 GLN cc_start: 0.8896 (tt0) cc_final: 0.8508 (tt0) REVERT: BA 50 THR cc_start: 0.8765 (m) cc_final: 0.8221 (t) REVERT: BA 54 LYS cc_start: 0.8945 (tttt) cc_final: 0.8439 (tttp) REVERT: BB 50 THR cc_start: 0.9202 (m) cc_final: 0.8898 (p) REVERT: BD 40 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8421 (tt0) REVERT: BD 56 ARG cc_start: 0.8053 (mtt90) cc_final: 0.7759 (mtp-110) REVERT: BE 50 THR cc_start: 0.8769 (m) cc_final: 0.8240 (p) REVERT: BF 50 THR cc_start: 0.8672 (m) cc_final: 0.8414 (p) REVERT: BI 38 LYS cc_start: 0.8525 (tttt) cc_final: 0.8056 (tptt) REVERT: BI 50 THR cc_start: 0.8252 (m) cc_final: 0.7959 (t) REVERT: BJ 69 GLU cc_start: 0.8130 (tp30) cc_final: 0.7918 (tp30) REVERT: BK 18 ASN cc_start: 0.7942 (t0) cc_final: 0.7568 (t0) REVERT: BK 19 VAL cc_start: 0.7979 (t) cc_final: 0.7641 (m) REVERT: BK 54 LYS cc_start: 0.8497 (tttt) cc_final: 0.7799 (ttmt) REVERT: BK 60 TYR cc_start: 0.8481 (t80) cc_final: 0.8108 (t80) REVERT: BK 69 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8084 (mt-10) REVERT: CA 45 GLN cc_start: 0.8843 (tt0) cc_final: 0.8307 (tt0) REVERT: CA 50 THR cc_start: 0.8740 (m) cc_final: 0.8182 (t) REVERT: CA 54 LYS cc_start: 0.8969 (tttt) cc_final: 0.8475 (tttm) REVERT: CE 40 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7752 (mt-10) REVERT: CE 50 THR cc_start: 0.8799 (m) cc_final: 0.8271 (p) REVERT: CI 50 THR cc_start: 0.8211 (m) cc_final: 0.7916 (t) REVERT: CK 18 ASN cc_start: 0.7747 (t0) cc_final: 0.7360 (t0) REVERT: CK 54 LYS cc_start: 0.8292 (tttt) cc_final: 0.7789 (ttmt) REVERT: CK 69 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8441 (mt-10) REVERT: DA 40 GLU cc_start: 0.7324 (mp0) cc_final: 0.6676 (mp0) REVERT: DA 43 ILE cc_start: 0.8928 (mp) cc_final: 0.8684 (mt) REVERT: DA 45 GLN cc_start: 0.8916 (tt0) cc_final: 0.8530 (tt0) REVERT: DA 54 LYS cc_start: 0.8991 (tttt) cc_final: 0.8343 (tttp) REVERT: DB 14 GLU cc_start: 0.7761 (tp30) cc_final: 0.7533 (tp30) REVERT: DE 54 LYS cc_start: 0.8668 (tttt) cc_final: 0.8363 (ttmt) REVERT: DF 40 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7464 (mt-10) REVERT: DF 50 THR cc_start: 0.8638 (m) cc_final: 0.8370 (p) REVERT: DG 56 ARG cc_start: 0.8479 (mtt-85) cc_final: 0.8137 (ptp-110) REVERT: DH 71 GLU cc_start: 0.7815 (tp30) cc_final: 0.7557 (tp30) REVERT: DI 38 LYS cc_start: 0.8417 (tttt) cc_final: 0.8012 (tptt) REVERT: DI 50 THR cc_start: 0.8295 (m) cc_final: 0.7938 (t) REVERT: DJ 69 GLU cc_start: 0.8062 (tp30) cc_final: 0.7857 (tp30) REVERT: DK 38 LYS cc_start: 0.8305 (tptm) cc_final: 0.8063 (tptm) REVERT: DK 54 LYS cc_start: 0.8634 (tttt) cc_final: 0.8087 (ttmt) REVERT: DK 56 ARG cc_start: 0.8263 (mtt90) cc_final: 0.7837 (mtt90) REVERT: DK 69 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8131 (mt-10) REVERT: EA 45 GLN cc_start: 0.8891 (tt0) cc_final: 0.8481 (tt0) REVERT: EA 50 THR cc_start: 0.8613 (m) cc_final: 0.8287 (p) REVERT: EA 54 LYS cc_start: 0.8981 (tttt) cc_final: 0.8481 (tttm) REVERT: EB 50 THR cc_start: 0.9206 (m) cc_final: 0.8949 (p) REVERT: ED 40 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7996 (tt0) REVERT: EE 40 GLU cc_start: 0.8375 (mt-10) cc_final: 0.8018 (mt-10) REVERT: EE 50 THR cc_start: 0.8836 (m) cc_final: 0.8271 (p) REVERT: EF 50 THR cc_start: 0.8674 (m) cc_final: 0.8461 (p) REVERT: EF 56 ARG cc_start: 0.8575 (ttm110) cc_final: 0.8340 (ttm110) REVERT: EH 50 THR cc_start: 0.8823 (m) cc_final: 0.8612 (t) REVERT: EI 14 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8119 (mm-30) REVERT: EI 38 LYS cc_start: 0.8494 (tttt) cc_final: 0.7963 (tptt) REVERT: EI 50 THR cc_start: 0.8202 (m) cc_final: 0.7864 (t) REVERT: EK 18 ASN cc_start: 0.7851 (t0) cc_final: 0.7559 (t0) REVERT: EK 19 VAL cc_start: 0.8491 (t) cc_final: 0.8197 (m) REVERT: EK 54 LYS cc_start: 0.8347 (tttt) cc_final: 0.7776 (ttmt) REVERT: EK 60 TYR cc_start: 0.8402 (t80) cc_final: 0.7929 (t80) REVERT: EK 69 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8237 (mt-10) REVERT: FA 45 GLN cc_start: 0.8845 (tt0) cc_final: 0.8433 (tt0) REVERT: FA 50 THR cc_start: 0.8741 (m) cc_final: 0.8179 (t) REVERT: FA 54 LYS cc_start: 0.8995 (tttt) cc_final: 0.8495 (tttm) REVERT: FD 38 LYS cc_start: 0.8557 (tttp) cc_final: 0.8142 (tptt) REVERT: FE 40 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7807 (mt-10) REVERT: FE 50 THR cc_start: 0.8852 (m) cc_final: 0.8327 (p) REVERT: FE 54 LYS cc_start: 0.8749 (tttt) cc_final: 0.8182 (ttmt) REVERT: FF 38 LYS cc_start: 0.8882 (tttt) cc_final: 0.8603 (tptm) REVERT: FF 50 THR cc_start: 0.8639 (m) cc_final: 0.8387 (p) REVERT: FF 56 ARG cc_start: 0.8368 (ttm110) cc_final: 0.8053 (ttm110) REVERT: FH 50 THR cc_start: 0.8791 (m) cc_final: 0.8549 (t) REVERT: FH 71 GLU cc_start: 0.6705 (tp30) cc_final: 0.6492 (tp30) REVERT: FI 50 THR cc_start: 0.8275 (m) cc_final: 0.7925 (t) REVERT: FK 18 ASN cc_start: 0.7819 (t0) cc_final: 0.7361 (t0) REVERT: FK 19 VAL cc_start: 0.8526 (t) cc_final: 0.8286 (m) REVERT: FK 54 LYS cc_start: 0.8349 (tttt) cc_final: 0.7762 (ttmt) REVERT: FK 60 TYR cc_start: 0.8343 (t80) cc_final: 0.7951 (t80) REVERT: FK 69 GLU cc_start: 0.8482 (mt-10) cc_final: 0.8192 (mt-10) REVERT: GA 45 GLN cc_start: 0.8935 (tt0) cc_final: 0.8463 (tt0) REVERT: GA 50 THR cc_start: 0.8601 (m) cc_final: 0.8235 (p) REVERT: GA 54 LYS cc_start: 0.8944 (tttt) cc_final: 0.8411 (tttp) REVERT: GB 14 GLU cc_start: 0.7751 (tp30) cc_final: 0.7527 (tp30) REVERT: GB 50 THR cc_start: 0.9310 (m) cc_final: 0.9070 (p) REVERT: GE 50 THR cc_start: 0.8244 (m) cc_final: 0.7947 (p) REVERT: GE 54 LYS cc_start: 0.8361 (tttt) cc_final: 0.8102 (ttmm) REVERT: GF 50 THR cc_start: 0.8621 (m) cc_final: 0.8329 (p) REVERT: GI 38 LYS cc_start: 0.8296 (tttt) cc_final: 0.7967 (tptt) REVERT: GI 50 THR cc_start: 0.8127 (m) cc_final: 0.7875 (t) REVERT: GK 18 ASN cc_start: 0.7942 (t0) cc_final: 0.7573 (t0) REVERT: GK 19 VAL cc_start: 0.8020 (t) cc_final: 0.7670 (m) REVERT: GK 54 LYS cc_start: 0.8488 (tttt) cc_final: 0.7779 (ttmt) REVERT: GK 60 TYR cc_start: 0.8357 (t80) cc_final: 0.8045 (t80) REVERT: GK 69 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8383 (mt-10) REVERT: HA 40 GLU cc_start: 0.7654 (mp0) cc_final: 0.7073 (mp0) REVERT: HA 45 GLN cc_start: 0.8938 (tt0) cc_final: 0.8514 (tt0) REVERT: HA 54 LYS cc_start: 0.9015 (tttt) cc_final: 0.8432 (tttp) REVERT: HB 14 GLU cc_start: 0.7787 (tp30) cc_final: 0.7557 (tp30) REVERT: HE 50 THR cc_start: 0.8969 (m) cc_final: 0.8504 (p) REVERT: HF 50 THR cc_start: 0.8588 (m) cc_final: 0.8286 (p) REVERT: HG 14 GLU cc_start: 0.7876 (pp20) cc_final: 0.7454 (pt0) REVERT: HH 50 THR cc_start: 0.8997 (m) cc_final: 0.8669 (t) REVERT: HI 37 ASP cc_start: 0.7312 (m-30) cc_final: 0.6888 (m-30) REVERT: HI 38 LYS cc_start: 0.8315 (tttt) cc_final: 0.7959 (tptt) REVERT: HI 40 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6012 (mt-10) REVERT: HI 50 THR cc_start: 0.8184 (m) cc_final: 0.7840 (t) REVERT: HK 18 ASN cc_start: 0.7644 (t0) cc_final: 0.7406 (t0) REVERT: HK 19 VAL cc_start: 0.8582 (t) cc_final: 0.8297 (m) REVERT: HK 54 LYS cc_start: 0.8280 (tttt) cc_final: 0.7677 (ttmt) REVERT: HK 69 GLU cc_start: 0.8471 (mt-10) cc_final: 0.8204 (mt-10) REVERT: IA 40 GLU cc_start: 0.7388 (mp0) cc_final: 0.6793 (mp0) REVERT: IA 45 GLN cc_start: 0.8922 (tt0) cc_final: 0.8527 (tt0) REVERT: IA 50 THR cc_start: 0.8785 (m) cc_final: 0.8261 (t) REVERT: IA 54 LYS cc_start: 0.8981 (tttt) cc_final: 0.8577 (tttm) REVERT: IA 71 GLU cc_start: 0.7570 (mm-30) cc_final: 0.7220 (mm-30) REVERT: IB 50 THR cc_start: 0.9037 (m) cc_final: 0.8698 (p) REVERT: IC 56 ARG cc_start: 0.8135 (mtt-85) cc_final: 0.7877 (ttm110) REVERT: ID 38 LYS cc_start: 0.8714 (tttp) cc_final: 0.8216 (tptt) REVERT: IE 50 THR cc_start: 0.8765 (m) cc_final: 0.8223 (p) REVERT: IE 54 LYS cc_start: 0.8952 (tttt) cc_final: 0.8188 (ttmm) REVERT: IF 38 LYS cc_start: 0.8832 (tttm) cc_final: 0.8507 (tptm) REVERT: IF 50 THR cc_start: 0.8690 (m) cc_final: 0.8425 (p) REVERT: IH 50 THR cc_start: 0.8773 (m) cc_final: 0.8572 (t) REVERT: II 38 LYS cc_start: 0.8638 (tttt) cc_final: 0.8099 (tptt) REVERT: II 50 THR cc_start: 0.8266 (m) cc_final: 0.7969 (t) REVERT: IJ 20 ILE cc_start: 0.9037 (mp) cc_final: 0.8784 (mt) REVERT: IK 18 ASN cc_start: 0.8007 (t0) cc_final: 0.7587 (t0) REVERT: IK 19 VAL cc_start: 0.8047 (t) cc_final: 0.7669 (m) REVERT: IK 54 LYS cc_start: 0.8501 (tttt) cc_final: 0.7810 (ttmt) REVERT: IK 60 TYR cc_start: 0.8435 (t80) cc_final: 0.7900 (t80) REVERT: IK 69 GLU cc_start: 0.8489 (mt-10) cc_final: 0.8136 (mt-10) REVERT: JA 45 GLN cc_start: 0.9079 (tt0) cc_final: 0.8627 (tt0) REVERT: JA 50 THR cc_start: 0.8831 (m) cc_final: 0.8143 (t) REVERT: JA 54 LYS cc_start: 0.8992 (tttt) cc_final: 0.8494 (tttm) REVERT: JD 13 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8711 (mm) REVERT: JD 42 LEU cc_start: 0.8759 (tp) cc_final: 0.8467 (tt) REVERT: JD 56 ARG cc_start: 0.7900 (mtt90) cc_final: 0.7658 (mtp-110) REVERT: JE 50 THR cc_start: 0.8741 (m) cc_final: 0.8219 (p) REVERT: JF 50 THR cc_start: 0.8672 (m) cc_final: 0.8408 (p) REVERT: JH 50 THR cc_start: 0.9023 (m) cc_final: 0.8811 (t) REVERT: JH 71 GLU cc_start: 0.6727 (tp30) cc_final: 0.6514 (tp30) REVERT: JI 50 THR cc_start: 0.8348 (m) cc_final: 0.7989 (t) REVERT: JK 54 LYS cc_start: 0.8442 (tttt) cc_final: 0.7831 (ttmt) REVERT: JK 69 GLU cc_start: 0.8625 (mt-10) cc_final: 0.8348 (mt-10) REVERT: KA 40 GLU cc_start: 0.7725 (mp0) cc_final: 0.6660 (mp0) REVERT: KA 45 GLN cc_start: 0.8881 (tt0) cc_final: 0.8504 (tt0) REVERT: KA 50 THR cc_start: 0.8758 (m) cc_final: 0.8225 (t) REVERT: KA 54 LYS cc_start: 0.8970 (tttt) cc_final: 0.8561 (tttm) REVERT: KB 14 GLU cc_start: 0.7903 (tp30) cc_final: 0.7568 (tp30) REVERT: KB 50 THR cc_start: 0.9168 (m) cc_final: 0.8877 (p) REVERT: KE 56 ARG cc_start: 0.8533 (ttm-80) cc_final: 0.8217 (ttm-80) REVERT: KE 68 ILE cc_start: 0.8924 (OUTLIER) cc_final: 0.8449 (pt) REVERT: KF 50 THR cc_start: 0.8692 (m) cc_final: 0.8390 (p) REVERT: KG 37 ASP cc_start: 0.7554 (m-30) cc_final: 0.7064 (p0) REVERT: KH 71 GLU cc_start: 0.6578 (tp30) cc_final: 0.6010 (tp30) REVERT: KI 50 THR cc_start: 0.8250 (m) cc_final: 0.7912 (t) REVERT: KI 54 LYS cc_start: 0.8111 (tttt) cc_final: 0.7606 (ttmt) REVERT: KJ 20 ILE cc_start: 0.9099 (mp) cc_final: 0.8817 (mt) REVERT: KK 54 LYS cc_start: 0.8276 (tttt) cc_final: 0.7810 (ttmt) REVERT: KK 60 TYR cc_start: 0.8416 (t80) cc_final: 0.7976 (t80) REVERT: KK 69 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8384 (mt-10) REVERT: LA 45 GLN cc_start: 0.8933 (tt0) cc_final: 0.8528 (tt0) REVERT: LA 50 THR cc_start: 0.8564 (m) cc_final: 0.8192 (p) REVERT: LA 54 LYS cc_start: 0.8986 (tttt) cc_final: 0.8363 (tttp) REVERT: LB 54 LYS cc_start: 0.8485 (OUTLIER) cc_final: 0.7984 (ttmm) REVERT: LC 56 ARG cc_start: 0.8187 (mtt90) cc_final: 0.7929 (ttm110) REVERT: LE 48 GLU cc_start: 0.7294 (mm-30) cc_final: 0.7064 (mm-30) REVERT: LE 50 THR cc_start: 0.8814 (m) cc_final: 0.8274 (p) REVERT: LF 50 THR cc_start: 0.8686 (m) cc_final: 0.8417 (p) REVERT: LG 37 ASP cc_start: 0.8758 (OUTLIER) cc_final: 0.8350 (p0) REVERT: LI 38 LYS cc_start: 0.8369 (tttt) cc_final: 0.7985 (tptt) REVERT: LI 50 THR cc_start: 0.8285 (m) cc_final: 0.7950 (t) REVERT: LJ 10 ILE cc_start: 0.9393 (mt) cc_final: 0.9145 (mt) REVERT: LK 18 ASN cc_start: 0.7949 (t0) cc_final: 0.7619 (t0) REVERT: LK 19 VAL cc_start: 0.8460 (t) cc_final: 0.8259 (m) REVERT: LK 54 LYS cc_start: 0.8486 (tttt) cc_final: 0.7933 (ttmt) REVERT: LK 60 TYR cc_start: 0.8369 (t80) cc_final: 0.8096 (t80) REVERT: LK 69 GLU cc_start: 0.8679 (mt-10) cc_final: 0.8429 (mt-10) REVERT: MA 45 GLN cc_start: 0.8856 (tt0) cc_final: 0.8437 (tt0) REVERT: MA 50 THR cc_start: 0.8720 (m) cc_final: 0.8137 (t) REVERT: MA 54 LYS cc_start: 0.8970 (tttt) cc_final: 0.8569 (tttm) REVERT: MB 54 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.7944 (ttmm) REVERT: MC 40 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7569 (mt-10) REVERT: ME 48 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7307 (mm-30) REVERT: ME 50 THR cc_start: 0.8847 (m) cc_final: 0.8313 (p) REVERT: MF 50 THR cc_start: 0.8662 (m) cc_final: 0.8398 (p) REVERT: MH 50 THR cc_start: 0.8827 (m) cc_final: 0.8583 (t) REVERT: MH 71 GLU cc_start: 0.6758 (tp30) cc_final: 0.6476 (tp30) REVERT: MI 14 GLU cc_start: 0.8392 (mm-30) cc_final: 0.8030 (mm-30) REVERT: MI 38 LYS cc_start: 0.8557 (tttt) cc_final: 0.8307 (tptt) REVERT: MI 40 GLU cc_start: 0.7099 (mt-10) cc_final: 0.6896 (mt-10) REVERT: MI 50 THR cc_start: 0.8191 (m) cc_final: 0.7854 (t) REVERT: MI 54 LYS cc_start: 0.8105 (tttt) cc_final: 0.7566 (ttmt) REVERT: MK 18 ASN cc_start: 0.7948 (t0) cc_final: 0.7444 (t0) REVERT: MK 19 VAL cc_start: 0.8157 (t) cc_final: 0.7827 (m) REVERT: MK 54 LYS cc_start: 0.8567 (tttt) cc_final: 0.7907 (ttmt) REVERT: MK 56 ARG cc_start: 0.8354 (mtt90) cc_final: 0.8109 (mtt90) REVERT: MK 60 TYR cc_start: 0.8236 (t80) cc_final: 0.7930 (t80) REVERT: NA 45 GLN cc_start: 0.8929 (tt0) cc_final: 0.8486 (tt0) REVERT: NA 50 THR cc_start: 0.8662 (m) cc_final: 0.8307 (p) REVERT: NA 54 LYS cc_start: 0.8993 (tttt) cc_final: 0.8424 (tttp) REVERT: NE 40 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7666 (mt-10) REVERT: NE 50 THR cc_start: 0.8851 (m) cc_final: 0.8297 (p) REVERT: NE 54 LYS cc_start: 0.8390 (tttt) cc_final: 0.8096 (ttmm) REVERT: NF 50 THR cc_start: 0.8685 (m) cc_final: 0.8402 (p) REVERT: NH 50 THR cc_start: 0.8786 (m) cc_final: 0.8555 (t) REVERT: NI 14 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8026 (mm-30) REVERT: NI 38 LYS cc_start: 0.8564 (tttt) cc_final: 0.8219 (tptt) REVERT: NI 50 THR cc_start: 0.8198 (m) cc_final: 0.7844 (t) REVERT: NK 18 ASN cc_start: 0.7819 (t0) cc_final: 0.7583 (t0) REVERT: NK 48 GLU cc_start: 0.7799 (pm20) cc_final: 0.7287 (pm20) REVERT: NK 49 HIS cc_start: 0.7131 (m-70) cc_final: 0.6707 (m170) REVERT: NK 54 LYS cc_start: 0.8327 (tttt) cc_final: 0.7753 (ttmt) REVERT: NK 60 TYR cc_start: 0.8424 (t80) cc_final: 0.8046 (t80) REVERT: NK 69 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8369 (mt-10) REVERT: OA 45 GLN cc_start: 0.8901 (tt0) cc_final: 0.8548 (tt0) REVERT: OA 50 THR cc_start: 0.8637 (m) cc_final: 0.7983 (t) REVERT: OA 54 LYS cc_start: 0.8945 (tttt) cc_final: 0.8504 (tttm) REVERT: OB 50 THR cc_start: 0.9032 (m) cc_final: 0.8715 (p) REVERT: OC 56 ARG cc_start: 0.8218 (mtt90) cc_final: 0.7962 (ttm110) REVERT: OE 50 THR cc_start: 0.8607 (m) cc_final: 0.8069 (p) REVERT: OF 38 LYS cc_start: 0.8724 (tttm) cc_final: 0.8356 (tptm) REVERT: OF 50 THR cc_start: 0.8668 (m) cc_final: 0.8434 (p) REVERT: OG 40 GLU cc_start: 0.6335 (mp0) cc_final: 0.5640 (mp0) REVERT: OH 50 THR cc_start: 0.8760 (m) cc_final: 0.8480 (t) REVERT: OH 71 GLU cc_start: 0.7548 (tp30) cc_final: 0.7098 (tp30) REVERT: OI 14 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8162 (mm-30) REVERT: OI 50 THR cc_start: 0.8347 (m) cc_final: 0.8029 (t) REVERT: OJ 10 ILE cc_start: 0.9342 (mt) cc_final: 0.9111 (mt) REVERT: OK 54 LYS cc_start: 0.8358 (tttt) cc_final: 0.7795 (ttmt) REVERT: OK 69 GLU cc_start: 0.8393 (mt-10) cc_final: 0.8079 (mt-10) REVERT: PA 50 THR cc_start: 0.8687 (m) cc_final: 0.7978 (t) REVERT: PA 54 LYS cc_start: 0.9014 (tttt) cc_final: 0.8402 (tttp) REVERT: PB 50 THR cc_start: 0.9094 (m) cc_final: 0.8737 (p) REVERT: PC 56 ARG cc_start: 0.8244 (mtt90) cc_final: 0.7962 (ttm110) REVERT: PD 42 LEU cc_start: 0.8811 (tp) cc_final: 0.8490 (tt) REVERT: PE 48 GLU cc_start: 0.7653 (mm-30) cc_final: 0.7384 (mm-30) REVERT: PE 50 THR cc_start: 0.8738 (m) cc_final: 0.8228 (p) REVERT: PH 50 THR cc_start: 0.8957 (m) cc_final: 0.8747 (t) REVERT: PI 37 ASP cc_start: 0.7843 (m-30) cc_final: 0.7317 (m-30) REVERT: PI 38 LYS cc_start: 0.8566 (tttt) cc_final: 0.8266 (tptt) REVERT: PI 40 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6497 (mt-10) REVERT: PI 50 THR cc_start: 0.8317 (m) cc_final: 0.7946 (t) REVERT: PK 19 VAL cc_start: 0.8120 (t) cc_final: 0.7783 (m) REVERT: PK 54 LYS cc_start: 0.8459 (tttt) cc_final: 0.7840 (ttmt) REVERT: PK 60 TYR cc_start: 0.8442 (t80) cc_final: 0.8114 (t80) REVERT: PK 69 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8435 (mt-10) REVERT: QA 54 LYS cc_start: 0.8966 (tttt) cc_final: 0.8546 (tttm) REVERT: QB 14 GLU cc_start: 0.7965 (tp30) cc_final: 0.7598 (tp30) REVERT: QB 50 THR cc_start: 0.9040 (m) cc_final: 0.8714 (p) REVERT: QD 38 LYS cc_start: 0.8675 (tttp) cc_final: 0.8268 (tptt) REVERT: QE 54 LYS cc_start: 0.8966 (tttt) cc_final: 0.8293 (ttmt) REVERT: QF 50 THR cc_start: 0.8631 (m) cc_final: 0.8384 (p) REVERT: QH 71 GLU cc_start: 0.7180 (tp30) cc_final: 0.6919 (tp30) REVERT: QI 50 THR cc_start: 0.8202 (m) cc_final: 0.7855 (t) REVERT: QI 54 LYS cc_start: 0.8106 (tttt) cc_final: 0.7603 (ttmt) REVERT: QJ 20 ILE cc_start: 0.9192 (mp) cc_final: 0.8916 (mt) REVERT: QK 18 ASN cc_start: 0.7512 (t0) cc_final: 0.7291 (t0) REVERT: QK 19 VAL cc_start: 0.8279 (t) cc_final: 0.7865 (m) REVERT: QK 48 GLU cc_start: 0.8209 (pm20) cc_final: 0.7122 (pm20) REVERT: QK 54 LYS cc_start: 0.8528 (tttt) cc_final: 0.7980 (ttmt) REVERT: QK 69 GLU cc_start: 0.8717 (mt-10) cc_final: 0.8445 (mt-10) REVERT: RA 40 GLU cc_start: 0.7627 (mp0) cc_final: 0.7008 (mp0) REVERT: RA 45 GLN cc_start: 0.8810 (tt0) cc_final: 0.8375 (tt0) REVERT: RA 50 THR cc_start: 0.8765 (m) cc_final: 0.8162 (t) REVERT: RA 54 LYS cc_start: 0.8954 (tttt) cc_final: 0.8535 (tttm) REVERT: RB 50 THR cc_start: 0.9183 (m) cc_final: 0.8955 (p) REVERT: RC 56 ARG cc_start: 0.8236 (mtt90) cc_final: 0.7970 (ttm110) REVERT: RD 60 TYR cc_start: 0.7781 (t80) cc_final: 0.7576 (t80) REVERT: RE 50 THR cc_start: 0.8786 (m) cc_final: 0.8239 (p) REVERT: RF 50 THR cc_start: 0.8677 (m) cc_final: 0.8421 (p) REVERT: RI 37 ASP cc_start: 0.7528 (m-30) cc_final: 0.7079 (m-30) REVERT: RI 38 LYS cc_start: 0.8304 (tttt) cc_final: 0.7973 (tptt) REVERT: RI 40 GLU cc_start: 0.6926 (mt-10) cc_final: 0.5988 (mt-10) REVERT: RI 50 THR cc_start: 0.8207 (m) cc_final: 0.7873 (t) REVERT: RK 18 ASN cc_start: 0.7618 (t0) cc_final: 0.7142 (p0) REVERT: RK 54 LYS cc_start: 0.8566 (tttt) cc_final: 0.7965 (ttmt) REVERT: SA 45 GLN cc_start: 0.8846 (tt0) cc_final: 0.8317 (tt0) REVERT: SA 50 THR cc_start: 0.8708 (m) cc_final: 0.8142 (t) REVERT: SA 54 LYS cc_start: 0.8984 (tttt) cc_final: 0.8480 (tttm) REVERT: SC 56 ARG cc_start: 0.8203 (mtt90) cc_final: 0.7951 (ttm110) REVERT: SE 50 THR cc_start: 0.8842 (m) cc_final: 0.8330 (p) REVERT: SE 54 LYS cc_start: 0.9000 (tttt) cc_final: 0.8313 (ttmt) REVERT: SE 68 ILE cc_start: 0.9022 (OUTLIER) cc_final: 0.8621 (pt) REVERT: SF 50 THR cc_start: 0.8665 (m) cc_final: 0.8381 (p) REVERT: SG 6 ASP cc_start: 0.7691 (OUTLIER) cc_final: 0.7359 (t0) REVERT: SH 7 PHE cc_start: 0.9232 (p90) cc_final: 0.8977 (p90) REVERT: SH 50 THR cc_start: 0.8998 (m) cc_final: 0.8747 (t) REVERT: SI 50 THR cc_start: 0.8292 (m) cc_final: 0.7964 (t) REVERT: SK 54 LYS cc_start: 0.8477 (tttt) cc_final: 0.8033 (ttmt) REVERT: SK 60 TYR cc_start: 0.8385 (t80) cc_final: 0.7981 (t80) REVERT: TA 40 GLU cc_start: 0.7691 (mp0) cc_final: 0.7120 (mp0) REVERT: TA 45 GLN cc_start: 0.8972 (tt0) cc_final: 0.8674 (tt0) REVERT: TA 50 THR cc_start: 0.8651 (m) cc_final: 0.7996 (t) REVERT: TA 54 LYS cc_start: 0.9029 (tttt) cc_final: 0.8526 (tttm) REVERT: TB 50 THR cc_start: 0.9179 (m) cc_final: 0.8834 (p) REVERT: TD 60 TYR cc_start: 0.7903 (t80) cc_final: 0.7435 (t80) REVERT: TE 50 THR cc_start: 0.8330 (m) cc_final: 0.7939 (p) REVERT: TE 54 LYS cc_start: 0.8980 (tttt) cc_final: 0.8338 (ttmm) REVERT: TF 38 LYS cc_start: 0.8803 (tttm) cc_final: 0.8392 (tptm) REVERT: TF 50 THR cc_start: 0.8704 (m) cc_final: 0.8467 (p) REVERT: TH 40 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7968 (mt-10) REVERT: TH 50 THR cc_start: 0.9020 (m) cc_final: 0.8766 (t) REVERT: TH 71 GLU cc_start: 0.7731 (tp30) cc_final: 0.7205 (tp30) REVERT: TI 50 THR cc_start: 0.8307 (m) cc_final: 0.7956 (t) REVERT: TJ 10 ILE cc_start: 0.9400 (mt) cc_final: 0.9163 (mt) REVERT: TK 49 HIS cc_start: 0.7253 (m-70) cc_final: 0.7030 (m170) REVERT: TK 54 LYS cc_start: 0.8386 (tttt) cc_final: 0.7938 (ttmt) REVERT: TK 69 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8367 (mt-10) REVERT: UA 45 GLN cc_start: 0.8921 (tt0) cc_final: 0.8498 (tt0) REVERT: UA 50 THR cc_start: 0.8763 (m) cc_final: 0.8245 (t) REVERT: UA 54 LYS cc_start: 0.9007 (tttt) cc_final: 0.8601 (tttm) REVERT: UB 50 THR cc_start: 0.9132 (m) cc_final: 0.8900 (p) REVERT: UE 50 THR cc_start: 0.8817 (m) cc_final: 0.8267 (p) REVERT: UE 54 LYS cc_start: 0.8449 (tttt) cc_final: 0.8207 (ttmm) REVERT: UF 38 LYS cc_start: 0.8989 (tttt) cc_final: 0.8527 (tptm) REVERT: UH 71 GLU cc_start: 0.7584 (tp30) cc_final: 0.7372 (tp30) REVERT: UI 14 GLU cc_start: 0.8423 (mm-30) cc_final: 0.8020 (mm-30) REVERT: UI 37 ASP cc_start: 0.7400 (m-30) cc_final: 0.7037 (m-30) REVERT: UI 38 LYS cc_start: 0.8537 (tttt) cc_final: 0.8234 (tptt) REVERT: UI 40 GLU cc_start: 0.6983 (mt-10) cc_final: 0.6147 (mt-10) REVERT: UI 50 THR cc_start: 0.8176 (m) cc_final: 0.7852 (t) REVERT: UK 18 ASN cc_start: 0.7673 (t0) cc_final: 0.7252 (t0) REVERT: UK 48 GLU cc_start: 0.7980 (pm20) cc_final: 0.7175 (pm20) REVERT: UK 49 HIS cc_start: 0.7102 (m-70) cc_final: 0.6675 (m170) REVERT: UK 54 LYS cc_start: 0.8308 (tttt) cc_final: 0.7763 (ttmt) REVERT: UK 60 TYR cc_start: 0.8454 (t80) cc_final: 0.8116 (t80) REVERT: VA 45 GLN cc_start: 0.9070 (tt0) cc_final: 0.8660 (tt0) REVERT: VA 50 THR cc_start: 0.8874 (m) cc_final: 0.8183 (t) REVERT: VB 50 THR cc_start: 0.9060 (m) cc_final: 0.8702 (p) REVERT: VE 50 THR cc_start: 0.8602 (m) cc_final: 0.8084 (p) REVERT: VE 54 LYS cc_start: 0.9025 (tttt) cc_final: 0.8286 (ttmm) REVERT: VF 50 THR cc_start: 0.8684 (m) cc_final: 0.8428 (p) REVERT: VG 40 GLU cc_start: 0.6596 (mp0) cc_final: 0.5752 (mp0) REVERT: VH 50 THR cc_start: 0.8752 (m) cc_final: 0.8454 (t) REVERT: VI 37 ASP cc_start: 0.8616 (p0) cc_final: 0.7473 (p0) REVERT: VI 40 GLU cc_start: 0.6884 (mt-10) cc_final: 0.6391 (mt-10) REVERT: VI 50 THR cc_start: 0.8332 (m) cc_final: 0.7955 (t) REVERT: VI 54 LYS cc_start: 0.8051 (tttt) cc_final: 0.7552 (ttmt) REVERT: VK 18 ASN cc_start: 0.7665 (t0) cc_final: 0.7229 (t0) REVERT: VK 48 GLU cc_start: 0.8224 (pm20) cc_final: 0.7742 (pm20) REVERT: VK 54 LYS cc_start: 0.8299 (tttt) cc_final: 0.7800 (ttmt) REVERT: VK 60 TYR cc_start: 0.8522 (t80) cc_final: 0.8242 (t80) REVERT: VK 69 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8342 (mt-10) REVERT: WA 45 GLN cc_start: 0.8834 (tt0) cc_final: 0.8278 (tt0) REVERT: WA 50 THR cc_start: 0.8655 (m) cc_final: 0.8011 (t) REVERT: WA 54 LYS cc_start: 0.8998 (tttt) cc_final: 0.8490 (tttm) REVERT: WB 14 GLU cc_start: 0.7815 (tp30) cc_final: 0.7574 (tp30) REVERT: WB 50 THR cc_start: 0.8877 (m) cc_final: 0.8488 (p) REVERT: WC 56 ARG cc_start: 0.8120 (mtt-85) cc_final: 0.7843 (ttm110) REVERT: WD 67 VAL cc_start: 0.8626 (OUTLIER) cc_final: 0.8314 (p) REVERT: WE 50 THR cc_start: 0.8551 (m) cc_final: 0.8055 (p) REVERT: WF 38 LYS cc_start: 0.8815 (tttt) cc_final: 0.8464 (tptm) REVERT: WF 50 THR cc_start: 0.8684 (m) cc_final: 0.8411 (p) REVERT: WG 38 LYS cc_start: 0.8243 (tttt) cc_final: 0.7801 (tttp) REVERT: WG 40 GLU cc_start: 0.7011 (mp0) cc_final: 0.6738 (mp0) REVERT: WH 38 LYS cc_start: 0.8726 (tptm) cc_final: 0.8479 (tptp) REVERT: WH 40 GLU cc_start: 0.8463 (mt-10) cc_final: 0.7688 (mt-10) REVERT: WH 50 THR cc_start: 0.8738 (m) cc_final: 0.8445 (t) REVERT: WH 71 GLU cc_start: 0.6722 (tp30) cc_final: 0.6130 (tp30) REVERT: WI 37 ASP cc_start: 0.8274 (p0) cc_final: 0.8014 (p0) REVERT: WI 38 LYS cc_start: 0.8758 (tttt) cc_final: 0.8063 (tptt) REVERT: WK 19 VAL cc_start: 0.8444 (t) cc_final: 0.8243 (m) REVERT: WK 54 LYS cc_start: 0.8322 (tttt) cc_final: 0.7839 (ttmt) REVERT: WK 69 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8132 (mt-10) REVERT: XA 40 GLU cc_start: 0.7341 (mp0) cc_final: 0.6857 (mp0) REVERT: XA 45 GLN cc_start: 0.8909 (tt0) cc_final: 0.8396 (tt0) REVERT: XA 50 THR cc_start: 0.8659 (m) cc_final: 0.8041 (t) REVERT: XA 54 LYS cc_start: 0.8993 (tttt) cc_final: 0.8385 (tttp) REVERT: XB 14 GLU cc_start: 0.7880 (tp30) cc_final: 0.7608 (tp30) REVERT: XD 13 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8743 (mm) REVERT: XE 48 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7376 (mm-30) REVERT: XE 50 THR cc_start: 0.8721 (m) cc_final: 0.8223 (p) REVERT: XE 54 LYS cc_start: 0.8408 (tttt) cc_final: 0.8179 (mtpp) REVERT: XF 50 THR cc_start: 0.8443 (m) cc_final: 0.8142 (p) REVERT: XI 37 ASP cc_start: 0.8538 (p0) cc_final: 0.8003 (p0) REVERT: XI 50 THR cc_start: 0.8372 (m) cc_final: 0.8002 (t) REVERT: XJ 20 ILE cc_start: 0.8996 (mp) cc_final: 0.8747 (mt) REVERT: XK 18 ASN cc_start: 0.7681 (t0) cc_final: 0.7259 (t0) REVERT: XK 19 VAL cc_start: 0.8050 (t) cc_final: 0.7801 (m) REVERT: XK 48 GLU cc_start: 0.8294 (pm20) cc_final: 0.7794 (pm20) REVERT: XK 54 LYS cc_start: 0.8540 (tttt) cc_final: 0.7943 (ttmt) REVERT: XK 69 GLU cc_start: 0.8719 (mt-10) cc_final: 0.8437 (mt-10) outliers start: 696 outliers final: 622 residues processed: 3756 average time/residue: 0.8853 time to fit residues: 5864.5444 Evaluate side-chains 3991 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 3360 time to evaluate : 9.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 49 HIS Chi-restraints excluded: chain AC residue 50 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AD residue 67 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AG residue 51 SER Chi-restraints excluded: chain AG residue 58 LYS Chi-restraints excluded: chain AI residue 40 GLU Chi-restraints excluded: chain AI residue 53 ILE Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 50 THR Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 53 ILE Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 37 ASP Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BF residue 13 LEU Chi-restraints excluded: chain BF residue 15 ASP Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 51 SER Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BI residue 40 GLU Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CF residue 13 LEU Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CG residue 51 SER Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CH residue 67 VAL Chi-restraints excluded: chain CJ residue 15 ASP Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 53 ILE Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 47 THR Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 13 LEU Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 34 GLU Chi-restraints excluded: chain DG residue 37 ASP Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 17 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 50 THR Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 53 ILE Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 50 THR Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 47 THR Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EH residue 15 ASP Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 17 VAL Chi-restraints excluded: chain EJ residue 20 ILE Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FA residue 67 VAL Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 49 HIS Chi-restraints excluded: chain FB residue 50 THR Chi-restraints excluded: chain FB residue 53 ILE Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 50 THR Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 13 LEU Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FG residue 50 THR Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 50 THR Chi-restraints excluded: chain FJ residue 67 VAL Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 49 HIS Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 50 THR Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GG residue 37 ASP Chi-restraints excluded: chain GG residue 50 THR Chi-restraints excluded: chain GG residue 51 SER Chi-restraints excluded: chain GH residue 17 VAL Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GJ residue 67 VAL Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 53 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 37 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 49 HIS Chi-restraints excluded: chain HC residue 50 THR Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 50 THR Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HF residue 41 VAL Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 51 SER Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 50 THR Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 13 LEU Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 53 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IF residue 41 VAL Chi-restraints excluded: chain IG residue 34 GLU Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain II residue 6 ASP Chi-restraints excluded: chain IJ residue 6 ASP Chi-restraints excluded: chain IJ residue 17 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 49 HIS Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 37 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JG residue 15 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 47 THR Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 53 ILE Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 49 HIS Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KG residue 47 THR Chi-restraints excluded: chain KG residue 49 HIS Chi-restraints excluded: chain KG residue 51 SER Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 54 LYS Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LF residue 41 VAL Chi-restraints excluded: chain LG residue 34 GLU Chi-restraints excluded: chain LG residue 37 ASP Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 13 LEU Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LJ residue 15 ASP Chi-restraints excluded: chain LJ residue 17 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 53 ILE Chi-restraints excluded: chain MB residue 54 LYS Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 49 HIS Chi-restraints excluded: chain MC residue 50 THR Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 50 THR Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 18 ASN Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 50 THR Chi-restraints excluded: chain MG residue 51 SER Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 6 ASP Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 17 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 50 THR Chi-restraints excluded: chain NB residue 53 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 50 THR Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 53 ILE Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 50 THR Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 50 THR Chi-restraints excluded: chain OG residue 51 SER Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OJ residue 17 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OJ residue 68 ILE Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 37 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PE residue 47 THR Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 49 HIS Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 15 ASP Chi-restraints excluded: chain PJ residue 20 ILE Chi-restraints excluded: chain PJ residue 50 THR Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 50 THR Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 14 GLU Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 47 THR Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 47 THR Chi-restraints excluded: chain QG residue 49 HIS Chi-restraints excluded: chain QG residue 51 SER Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QJ residue 54 LYS Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 37 ASP Chi-restraints excluded: chain RG residue 47 THR Chi-restraints excluded: chain RG residue 51 SER Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 49 HIS Chi-restraints excluded: chain SB residue 50 THR Chi-restraints excluded: chain SB residue 53 ILE Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 37 ASP Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 50 THR Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 47 THR Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SG residue 34 GLU Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 50 THR Chi-restraints excluded: chain SG residue 51 SER Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 13 LEU Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 6 ASP Chi-restraints excluded: chain SI residue 40 GLU Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain SK residue 69 GLU Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 53 ILE Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TF residue 13 LEU Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 53 ILE Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 17 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 50 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 53 ILE Chi-restraints excluded: chain UB residue 63 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 47 THR Chi-restraints excluded: chain UG residue 51 SER Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UJ residue 50 THR Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain UK residue 69 GLU Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 53 ILE Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 17 VAL Chi-restraints excluded: chain VJ residue 20 ILE Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 50 THR Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 53 ILE Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WD residue 67 VAL Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 20 ILE Chi-restraints excluded: chain WJ residue 50 THR Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 15 ASP Chi-restraints excluded: chain XC residue 37 ASP Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 13 LEU Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 37 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 50 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 50 THR Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 6.9990 chunk 1253 optimal weight: 0.0010 chunk 765 optimal weight: 7.9990 chunk 594 optimal weight: 5.9990 chunk 871 optimal weight: 9.9990 chunk 1315 optimal weight: 0.9980 chunk 1210 optimal weight: 10.0000 chunk 1047 optimal weight: 3.9990 chunk 108 optimal weight: 9.9990 chunk 808 optimal weight: 7.9990 chunk 642 optimal weight: 0.9990 overall best weight: 2.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BA 62 GLN CA 62 GLN ** CK 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FI 49 HIS IG 62 GLN KA 62 GLN KG 49 HIS LA 62 GLN LF 62 GLN MA 62 GLN OK 18 ASN PG 49 HIS QG 49 HIS RK 62 GLN SK 18 ASN TA 62 GLN TK 49 HIS TK 62 GLN VH 62 GLN WK 62 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.5581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 110880 Z= 0.233 Angle : 0.548 7.058 148896 Z= 0.300 Chirality : 0.051 0.253 18216 Planarity : 0.002 0.040 18744 Dihedral : 4.020 18.643 14520 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 10.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.25 % Favored : 99.75 % Rotamer: Outliers : 5.44 % Allowed : 30.52 % Favored : 64.04 % 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: -0.65 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: 0.08 (0.06), residues: 8184 loop : -1.15 (0.07), residues: 5280 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.001 HISKG 49 PHE 0.025 0.002 PHEBH 7 TYR 0.025 0.004 TYRWK 60 ARG 0.009 0.001 ARGNG 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4064 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 661 poor density : 3403 time to evaluate : 9.300 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: AA 45 GLN cc_start: 0.8905 (tt0) cc_final: 0.8545 (tt0) REVERT: AA 50 THR cc_start: 0.8638 (m) cc_final: 0.7979 (t) REVERT: AA 54 LYS cc_start: 0.8924 (tttt) cc_final: 0.8525 (tttm) REVERT: AB 14 GLU cc_start: 0.7765 (tp30) cc_final: 0.7450 (tp30) REVERT: AB 50 THR cc_start: 0.9034 (m) cc_final: 0.8706 (p) REVERT: AD 40 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7979 (tt0) REVERT: AE 50 THR cc_start: 0.8756 (m) cc_final: 0.8404 (p) REVERT: AF 50 THR cc_start: 0.8586 (m) cc_final: 0.8304 (p) REVERT: AI 50 THR cc_start: 0.8283 (m) cc_final: 0.7958 (t) REVERT: AI 54 LYS cc_start: 0.8082 (tttt) cc_final: 0.7605 (ttmt) REVERT: AK 54 LYS cc_start: 0.8294 (tttt) cc_final: 0.7814 (ttmt) REVERT: AK 69 GLU cc_start: 0.8357 (mt-10) cc_final: 0.8080 (mt-10) REVERT: BA 40 GLU cc_start: 0.8022 (mp0) cc_final: 0.7641 (mp0) REVERT: BA 45 GLN cc_start: 0.8881 (tt0) cc_final: 0.8353 (tt0) REVERT: BA 50 THR cc_start: 0.8778 (m) cc_final: 0.8240 (t) REVERT: BA 54 LYS cc_start: 0.8958 (tttt) cc_final: 0.8553 (tttm) REVERT: BB 50 THR cc_start: 0.9192 (m) cc_final: 0.8850 (p) REVERT: BD 56 ARG cc_start: 0.8026 (mtt90) cc_final: 0.7726 (mtp-110) REVERT: BE 50 THR cc_start: 0.8789 (m) cc_final: 0.8248 (p) REVERT: BF 50 THR cc_start: 0.8651 (m) cc_final: 0.8410 (p) REVERT: BI 38 LYS cc_start: 0.8538 (tttt) cc_final: 0.8047 (tptt) REVERT: BI 50 THR cc_start: 0.8268 (m) cc_final: 0.7968 (t) REVERT: BJ 69 GLU cc_start: 0.8130 (tp30) cc_final: 0.7891 (tp30) REVERT: BK 18 ASN cc_start: 0.7921 (t0) cc_final: 0.7599 (t0) REVERT: BK 19 VAL cc_start: 0.7989 (t) cc_final: 0.7655 (m) REVERT: BK 54 LYS cc_start: 0.8458 (tttt) cc_final: 0.7787 (ttmt) REVERT: BK 60 TYR cc_start: 0.8473 (t80) cc_final: 0.8108 (t80) REVERT: BK 69 GLU cc_start: 0.8355 (mt-10) cc_final: 0.8068 (mt-10) REVERT: CA 45 GLN cc_start: 0.8819 (tt0) cc_final: 0.8284 (tt0) REVERT: CA 50 THR cc_start: 0.8752 (m) cc_final: 0.8133 (p) REVERT: CA 54 LYS cc_start: 0.8971 (tttt) cc_final: 0.8465 (tttm) REVERT: CE 40 GLU cc_start: 0.8183 (mt-10) cc_final: 0.7733 (mt-10) REVERT: CE 50 THR cc_start: 0.8802 (m) cc_final: 0.8279 (p) REVERT: CI 50 THR cc_start: 0.8247 (m) cc_final: 0.7927 (t) REVERT: CK 18 ASN cc_start: 0.7641 (t0) cc_final: 0.7239 (t0) REVERT: CK 54 LYS cc_start: 0.8287 (tttt) cc_final: 0.7799 (ttmt) REVERT: CK 69 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8399 (mt-10) REVERT: DA 40 GLU cc_start: 0.7664 (mp0) cc_final: 0.6588 (mp0) REVERT: DA 45 GLN cc_start: 0.8924 (tt0) cc_final: 0.8538 (tt0) REVERT: DA 50 THR cc_start: 0.8658 (m) cc_final: 0.8103 (p) REVERT: DA 54 LYS cc_start: 0.9019 (tttt) cc_final: 0.8620 (tttm) REVERT: DB 14 GLU cc_start: 0.7766 (tp30) cc_final: 0.7520 (tp30) REVERT: DE 54 LYS cc_start: 0.8658 (tttt) cc_final: 0.8260 (ttmt) REVERT: DF 50 THR cc_start: 0.8640 (m) cc_final: 0.8355 (p) REVERT: DH 71 GLU cc_start: 0.7838 (tp30) cc_final: 0.7633 (tp30) REVERT: DI 38 LYS cc_start: 0.8430 (tttt) cc_final: 0.8019 (tptt) REVERT: DI 50 THR cc_start: 0.8312 (m) cc_final: 0.7955 (t) REVERT: DK 54 LYS cc_start: 0.8526 (tttt) cc_final: 0.7944 (ttmt) REVERT: DK 56 ARG cc_start: 0.8279 (mtt90) cc_final: 0.7852 (mtt90) REVERT: DK 69 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8106 (mt-10) REVERT: EA 45 GLN cc_start: 0.8876 (tt0) cc_final: 0.8469 (tt0) REVERT: EA 48 GLU cc_start: 0.6886 (pm20) cc_final: 0.6474 (pm20) REVERT: EA 50 THR cc_start: 0.8589 (m) cc_final: 0.8255 (p) REVERT: EA 54 LYS cc_start: 0.8976 (tttt) cc_final: 0.8477 (tttm) REVERT: EB 50 THR cc_start: 0.9009 (m) cc_final: 0.8735 (p) REVERT: EC 14 GLU cc_start: 0.7629 (pm20) cc_final: 0.7354 (pm20) REVERT: ED 40 GLU cc_start: 0.8354 (mt-10) cc_final: 0.8098 (tt0) REVERT: EE 40 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8006 (mt-10) REVERT: EE 50 THR cc_start: 0.8821 (m) cc_final: 0.8284 (p) REVERT: EF 50 THR cc_start: 0.8678 (m) cc_final: 0.8465 (p) REVERT: EF 56 ARG cc_start: 0.8542 (ttm110) cc_final: 0.8327 (ttm110) REVERT: EI 14 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8096 (mm-30) REVERT: EI 38 LYS cc_start: 0.8487 (tttt) cc_final: 0.8017 (tptt) REVERT: EI 50 THR cc_start: 0.8239 (m) cc_final: 0.7900 (t) REVERT: EK 18 ASN cc_start: 0.7821 (t0) cc_final: 0.7566 (t0) REVERT: EK 19 VAL cc_start: 0.8634 (t) cc_final: 0.8363 (m) REVERT: EK 54 LYS cc_start: 0.8319 (tttt) cc_final: 0.7803 (ttmt) REVERT: EK 60 TYR cc_start: 0.8404 (t80) cc_final: 0.7928 (t80) REVERT: EK 69 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8233 (mt-10) REVERT: FA 45 GLN cc_start: 0.8898 (tt0) cc_final: 0.8518 (tt0) REVERT: FA 50 THR cc_start: 0.8750 (m) cc_final: 0.8192 (t) REVERT: FA 54 LYS cc_start: 0.8986 (tttt) cc_final: 0.8489 (tttm) REVERT: FD 38 LYS cc_start: 0.8583 (tttp) cc_final: 0.8132 (tptt) REVERT: FD 40 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7722 (mt-10) REVERT: FE 40 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7884 (mt-10) REVERT: FE 50 THR cc_start: 0.8857 (m) cc_final: 0.8343 (p) REVERT: FE 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8253 (ttmt) REVERT: FF 38 LYS cc_start: 0.8887 (tttt) cc_final: 0.8600 (tptm) REVERT: FF 50 THR cc_start: 0.8639 (m) cc_final: 0.8391 (p) REVERT: FF 56 ARG cc_start: 0.8355 (ttm110) cc_final: 0.8056 (ttm110) REVERT: FH 71 GLU cc_start: 0.6675 (tp30) cc_final: 0.6460 (tp30) REVERT: FI 50 THR cc_start: 0.8279 (m) cc_final: 0.7932 (t) REVERT: FK 18 ASN cc_start: 0.7820 (t0) cc_final: 0.7370 (t0) REVERT: FK 19 VAL cc_start: 0.8542 (t) cc_final: 0.8299 (m) REVERT: FK 54 LYS cc_start: 0.8355 (tttt) cc_final: 0.7766 (ttmt) REVERT: FK 60 TYR cc_start: 0.8337 (t80) cc_final: 0.7985 (t80) REVERT: FK 69 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8194 (mt-10) REVERT: GA 40 GLU cc_start: 0.7630 (mp0) cc_final: 0.7087 (mp0) REVERT: GA 45 GLN cc_start: 0.8923 (tt0) cc_final: 0.8450 (tt0) REVERT: GA 50 THR cc_start: 0.8542 (m) cc_final: 0.8197 (p) REVERT: GA 54 LYS cc_start: 0.8958 (tttt) cc_final: 0.8593 (tttm) REVERT: GB 14 GLU cc_start: 0.7712 (tp30) cc_final: 0.7477 (tp30) REVERT: GB 50 THR cc_start: 0.9326 (m) cc_final: 0.9092 (p) REVERT: GC 14 GLU cc_start: 0.7851 (pm20) cc_final: 0.7196 (pm20) REVERT: GE 54 LYS cc_start: 0.8342 (tttt) cc_final: 0.8074 (ttmm) REVERT: GF 38 LYS cc_start: 0.8714 (tttm) cc_final: 0.8462 (tptm) REVERT: GF 50 THR cc_start: 0.8630 (m) cc_final: 0.8330 (p) REVERT: GI 38 LYS cc_start: 0.8333 (tttt) cc_final: 0.8025 (tptt) REVERT: GI 40 GLU cc_start: 0.6904 (mt-10) cc_final: 0.6594 (mt-10) REVERT: GI 50 THR cc_start: 0.8132 (m) cc_final: 0.7881 (t) REVERT: GK 18 ASN cc_start: 0.7925 (t0) cc_final: 0.7600 (t0) REVERT: GK 19 VAL cc_start: 0.8002 (t) cc_final: 0.7663 (m) REVERT: GK 54 LYS cc_start: 0.8488 (tttt) cc_final: 0.7786 (ttmt) REVERT: GK 60 TYR cc_start: 0.8340 (t80) cc_final: 0.8020 (t80) REVERT: GK 69 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8134 (mt-10) REVERT: HA 40 GLU cc_start: 0.7655 (mp0) cc_final: 0.7066 (mp0) REVERT: HA 43 ILE cc_start: 0.8891 (mp) cc_final: 0.8663 (mt) REVERT: HA 45 GLN cc_start: 0.8941 (tt0) cc_final: 0.8510 (tt0) REVERT: HA 54 LYS cc_start: 0.9000 (tttt) cc_final: 0.8530 (tttm) REVERT: HB 14 GLU cc_start: 0.7803 (tp30) cc_final: 0.7558 (tp30) REVERT: HE 50 THR cc_start: 0.8844 (m) cc_final: 0.8308 (p) REVERT: HF 50 THR cc_start: 0.8597 (m) cc_final: 0.8283 (p) REVERT: HH 50 THR cc_start: 0.8997 (m) cc_final: 0.8701 (t) REVERT: HI 37 ASP cc_start: 0.7330 (m-30) cc_final: 0.6912 (m-30) REVERT: HI 38 LYS cc_start: 0.8320 (tttt) cc_final: 0.7961 (tptt) REVERT: HI 40 GLU cc_start: 0.6939 (mt-10) cc_final: 0.6022 (mt-10) REVERT: HI 50 THR cc_start: 0.8200 (m) cc_final: 0.7850 (t) REVERT: HJ 37 ASP cc_start: 0.8481 (p0) cc_final: 0.8278 (p0) REVERT: HK 18 ASN cc_start: 0.7663 (t0) cc_final: 0.7419 (t0) REVERT: HK 19 VAL cc_start: 0.8567 (t) cc_final: 0.8265 (m) REVERT: HK 54 LYS cc_start: 0.8303 (tttt) cc_final: 0.7755 (ttmt) REVERT: HK 69 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8167 (mt-10) REVERT: IA 40 GLU cc_start: 0.7395 (mp0) cc_final: 0.6764 (mp0) REVERT: IA 45 GLN cc_start: 0.8908 (tt0) cc_final: 0.8519 (tt0) REVERT: IA 50 THR cc_start: 0.8798 (m) cc_final: 0.8277 (t) REVERT: IA 54 LYS cc_start: 0.9009 (tttt) cc_final: 0.8597 (tttp) REVERT: IA 71 GLU cc_start: 0.7568 (mm-30) cc_final: 0.7257 (mm-30) REVERT: IC 14 GLU cc_start: 0.7272 (pm20) cc_final: 0.6330 (pm20) REVERT: IC 56 ARG cc_start: 0.8077 (mtt-85) cc_final: 0.7842 (ttm110) REVERT: ID 38 LYS cc_start: 0.8683 (tttp) cc_final: 0.8160 (tptt) REVERT: IE 50 THR cc_start: 0.8616 (m) cc_final: 0.8112 (p) REVERT: IE 54 LYS cc_start: 0.8972 (tttt) cc_final: 0.8194 (ttmt) REVERT: IF 38 LYS cc_start: 0.8843 (tttm) cc_final: 0.8508 (tptm) REVERT: IF 50 THR cc_start: 0.8644 (m) cc_final: 0.8401 (p) REVERT: II 38 LYS cc_start: 0.8671 (tttt) cc_final: 0.8107 (tptt) REVERT: II 50 THR cc_start: 0.8284 (m) cc_final: 0.7977 (t) REVERT: IJ 20 ILE cc_start: 0.9026 (mp) cc_final: 0.8776 (mt) REVERT: IK 18 ASN cc_start: 0.7917 (t0) cc_final: 0.7589 (t0) REVERT: IK 19 VAL cc_start: 0.8026 (t) cc_final: 0.7646 (m) REVERT: IK 54 LYS cc_start: 0.8471 (tttt) cc_final: 0.7800 (ttmt) REVERT: IK 60 TYR cc_start: 0.8424 (t80) cc_final: 0.7950 (t80) REVERT: IK 69 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8127 (mt-10) REVERT: JA 45 GLN cc_start: 0.9071 (tt0) cc_final: 0.8614 (tt0) REVERT: JA 50 THR cc_start: 0.8833 (m) cc_final: 0.8483 (p) REVERT: JA 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8486 (tttm) REVERT: JB 14 GLU cc_start: 0.7863 (tp30) cc_final: 0.7642 (tp30) REVERT: JD 13 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8697 (mm) REVERT: JD 42 LEU cc_start: 0.8739 (tp) cc_final: 0.8445 (tt) REVERT: JD 56 ARG cc_start: 0.7943 (mtt90) cc_final: 0.7662 (mtp-110) REVERT: JE 50 THR cc_start: 0.8755 (m) cc_final: 0.8227 (p) REVERT: JF 50 THR cc_start: 0.8671 (m) cc_final: 0.8407 (p) REVERT: JI 50 THR cc_start: 0.8348 (m) cc_final: 0.8001 (t) REVERT: JJ 37 ASP cc_start: 0.8502 (p0) cc_final: 0.8221 (p0) REVERT: JK 54 LYS cc_start: 0.8456 (tttt) cc_final: 0.7887 (ttmt) REVERT: JK 69 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8397 (mt-10) REVERT: KA 40 GLU cc_start: 0.7738 (mp0) cc_final: 0.6659 (mp0) REVERT: KA 45 GLN cc_start: 0.8865 (tt0) cc_final: 0.8496 (tt0) REVERT: KA 50 THR cc_start: 0.8767 (m) cc_final: 0.8236 (t) REVERT: KA 54 LYS cc_start: 0.9007 (tttt) cc_final: 0.8612 (tttm) REVERT: KB 14 GLU cc_start: 0.7900 (tp30) cc_final: 0.7564 (tp30) REVERT: KB 50 THR cc_start: 0.9173 (m) cc_final: 0.8882 (p) REVERT: KC 14 GLU cc_start: 0.7875 (pm20) cc_final: 0.7271 (pm20) REVERT: KE 56 ARG cc_start: 0.8563 (ttm-80) cc_final: 0.8232 (ttm-80) REVERT: KE 68 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8467 (pt) REVERT: KF 50 THR cc_start: 0.8648 (m) cc_final: 0.8337 (p) REVERT: KG 37 ASP cc_start: 0.7549 (m-30) cc_final: 0.7165 (p0) REVERT: KH 71 GLU cc_start: 0.7249 (tp30) cc_final: 0.6865 (tp30) REVERT: KI 50 THR cc_start: 0.8266 (m) cc_final: 0.7911 (t) REVERT: KI 54 LYS cc_start: 0.8112 (tttt) cc_final: 0.7659 (ttmt) REVERT: KJ 20 ILE cc_start: 0.9110 (mp) cc_final: 0.8828 (mt) REVERT: KK 54 LYS cc_start: 0.8301 (tttt) cc_final: 0.7836 (ttmt) REVERT: KK 69 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8458 (mt-10) REVERT: LA 45 GLN cc_start: 0.8940 (tt0) cc_final: 0.8532 (tt0) REVERT: LA 50 THR cc_start: 0.8684 (m) cc_final: 0.8386 (p) REVERT: LA 54 LYS cc_start: 0.8979 (tttt) cc_final: 0.8551 (tttm) REVERT: LB 54 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.7981 (ttmm) REVERT: LC 56 ARG cc_start: 0.8181 (mtt90) cc_final: 0.7972 (ttm110) REVERT: LE 50 THR cc_start: 0.8817 (m) cc_final: 0.8281 (p) REVERT: LF 50 THR cc_start: 0.8661 (m) cc_final: 0.8365 (p) REVERT: LG 37 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.7053 (p0) REVERT: LG 40 GLU cc_start: 0.6566 (mp0) cc_final: 0.5639 (mp0) REVERT: LI 38 LYS cc_start: 0.8382 (tttt) cc_final: 0.7993 (tptt) REVERT: LI 50 THR cc_start: 0.8297 (m) cc_final: 0.7967 (t) REVERT: LJ 10 ILE cc_start: 0.9390 (mt) cc_final: 0.9173 (mt) REVERT: LJ 38 LYS cc_start: 0.8561 (tttm) cc_final: 0.8257 (tptt) REVERT: LK 18 ASN cc_start: 0.7937 (t0) cc_final: 0.7630 (t0) REVERT: LK 54 LYS cc_start: 0.8501 (tttt) cc_final: 0.7935 (ttmt) REVERT: LK 60 TYR cc_start: 0.8351 (t80) cc_final: 0.8088 (t80) REVERT: LK 69 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8406 (mt-10) REVERT: MA 45 GLN cc_start: 0.8845 (tt0) cc_final: 0.8441 (tt0) REVERT: MA 50 THR cc_start: 0.8721 (m) cc_final: 0.8149 (t) REVERT: MA 54 LYS cc_start: 0.8995 (tttt) cc_final: 0.8610 (tttm) REVERT: MB 54 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.7937 (ttmm) REVERT: MC 40 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7544 (mt-10) REVERT: ME 48 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7444 (mm-30) REVERT: ME 50 THR cc_start: 0.8849 (m) cc_final: 0.8319 (p) REVERT: MF 50 THR cc_start: 0.8668 (m) cc_final: 0.8395 (p) REVERT: MH 71 GLU cc_start: 0.6707 (tp30) cc_final: 0.6432 (tp30) REVERT: MI 14 GLU cc_start: 0.8396 (mm-30) cc_final: 0.8030 (mm-30) REVERT: MI 38 LYS cc_start: 0.8559 (tttt) cc_final: 0.8305 (tptt) REVERT: MI 50 THR cc_start: 0.8191 (m) cc_final: 0.7864 (t) REVERT: MI 54 LYS cc_start: 0.8097 (tttt) cc_final: 0.7569 (ttmt) REVERT: MK 18 ASN cc_start: 0.7932 (t0) cc_final: 0.7461 (t0) REVERT: MK 19 VAL cc_start: 0.8152 (t) cc_final: 0.7809 (m) REVERT: MK 54 LYS cc_start: 0.8580 (tttt) cc_final: 0.7911 (ttmt) REVERT: MK 56 ARG cc_start: 0.8362 (mtt90) cc_final: 0.8046 (mtt90) REVERT: MK 60 TYR cc_start: 0.8244 (t80) cc_final: 0.7982 (t80) REVERT: NA 45 GLN cc_start: 0.8922 (tt0) cc_final: 0.8488 (tt0) REVERT: NA 50 THR cc_start: 0.8655 (m) cc_final: 0.8293 (p) REVERT: NA 54 LYS cc_start: 0.9002 (tttt) cc_final: 0.8528 (tttm) REVERT: NE 40 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7801 (mt-10) REVERT: NE 50 THR cc_start: 0.8854 (m) cc_final: 0.8306 (p) REVERT: NE 54 LYS cc_start: 0.8484 (tttt) cc_final: 0.8218 (ttmm) REVERT: NF 50 THR cc_start: 0.8683 (m) cc_final: 0.8407 (p) REVERT: NI 14 GLU cc_start: 0.8406 (mm-30) cc_final: 0.8024 (mm-30) REVERT: NI 38 LYS cc_start: 0.8353 (tttt) cc_final: 0.7995 (tptt) REVERT: NI 50 THR cc_start: 0.8212 (m) cc_final: 0.7845 (t) REVERT: NK 18 ASN cc_start: 0.7711 (t0) cc_final: 0.7492 (t0) REVERT: NK 48 GLU cc_start: 0.7814 (pm20) cc_final: 0.7287 (pm20) REVERT: NK 49 HIS cc_start: 0.7085 (m-70) cc_final: 0.6646 (m170) REVERT: NK 54 LYS cc_start: 0.8323 (tttt) cc_final: 0.7759 (ttmt) REVERT: NK 69 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8353 (mt-10) REVERT: OA 40 GLU cc_start: 0.7657 (mp0) cc_final: 0.7143 (mp0) REVERT: OA 45 GLN cc_start: 0.8888 (tt0) cc_final: 0.8391 (tt0) REVERT: OA 50 THR cc_start: 0.8644 (m) cc_final: 0.8008 (t) REVERT: OA 54 LYS cc_start: 0.8945 (tttt) cc_final: 0.8509 (tttm) REVERT: OB 14 GLU cc_start: 0.7834 (tp30) cc_final: 0.7631 (tp30) REVERT: OE 50 THR cc_start: 0.8604 (m) cc_final: 0.8146 (p) REVERT: OF 38 LYS cc_start: 0.8730 (tttm) cc_final: 0.8343 (tptm) REVERT: OF 50 THR cc_start: 0.8607 (m) cc_final: 0.8379 (p) REVERT: OG 40 GLU cc_start: 0.6298 (mp0) cc_final: 0.5644 (mp0) REVERT: OH 50 THR cc_start: 0.8756 (m) cc_final: 0.8491 (t) REVERT: OH 71 GLU cc_start: 0.7646 (tp30) cc_final: 0.7267 (tp30) REVERT: OI 14 GLU cc_start: 0.8601 (mm-30) cc_final: 0.8154 (mm-30) REVERT: OI 50 THR cc_start: 0.8361 (m) cc_final: 0.8053 (t) REVERT: OJ 10 ILE cc_start: 0.9338 (mt) cc_final: 0.9128 (mt) REVERT: OK 48 GLU cc_start: 0.8516 (pm20) cc_final: 0.7495 (pm20) REVERT: OK 54 LYS cc_start: 0.8275 (tttt) cc_final: 0.7769 (ttmt) REVERT: OK 69 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8061 (mt-10) REVERT: PA 40 GLU cc_start: 0.7636 (mp0) cc_final: 0.7084 (mp0) REVERT: PA 50 THR cc_start: 0.8676 (m) cc_final: 0.7976 (t) REVERT: PA 54 LYS cc_start: 0.9008 (tttt) cc_final: 0.8372 (tttp) REVERT: PB 50 THR cc_start: 0.9100 (m) cc_final: 0.8748 (p) REVERT: PC 50 THR cc_start: 0.8879 (m) cc_final: 0.8567 (p) REVERT: PC 56 ARG cc_start: 0.8244 (mtt90) cc_final: 0.8034 (ttm110) REVERT: PD 42 LEU cc_start: 0.8831 (tp) cc_final: 0.8490 (tt) REVERT: PE 40 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7862 (mt-10) REVERT: PE 48 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7386 (mm-30) REVERT: PE 50 THR cc_start: 0.8730 (m) cc_final: 0.8226 (p) REVERT: PI 37 ASP cc_start: 0.7850 (m-30) cc_final: 0.7321 (m-30) REVERT: PI 38 LYS cc_start: 0.8562 (tttt) cc_final: 0.8269 (tptt) REVERT: PI 40 GLU cc_start: 0.7146 (mt-10) cc_final: 0.6505 (mt-10) REVERT: PI 50 THR cc_start: 0.8258 (m) cc_final: 0.8003 (t) REVERT: PJ 37 ASP cc_start: 0.8320 (p0) cc_final: 0.8086 (p0) REVERT: PK 19 VAL cc_start: 0.8137 (t) cc_final: 0.7795 (m) REVERT: PK 54 LYS cc_start: 0.8460 (tttt) cc_final: 0.7896 (ttmt) REVERT: PK 60 TYR cc_start: 0.8415 (t80) cc_final: 0.8117 (t80) REVERT: PK 69 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8406 (mt-10) REVERT: QA 54 LYS cc_start: 0.8967 (tttt) cc_final: 0.8544 (tttm) REVERT: QB 14 GLU cc_start: 0.7949 (tp30) cc_final: 0.7587 (tp30) REVERT: QB 50 THR cc_start: 0.9048 (m) cc_final: 0.8724 (p) REVERT: QD 38 LYS cc_start: 0.8674 (tttp) cc_final: 0.8265 (tptt) REVERT: QE 54 LYS cc_start: 0.8943 (tttt) cc_final: 0.8328 (ttmt) REVERT: QF 50 THR cc_start: 0.8620 (m) cc_final: 0.8376 (p) REVERT: QG 15 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.8026 (t0) REVERT: QH 50 THR cc_start: 0.8813 (m) cc_final: 0.8575 (t) REVERT: QH 71 GLU cc_start: 0.7488 (tp30) cc_final: 0.7126 (tp30) REVERT: QI 50 THR cc_start: 0.8251 (m) cc_final: 0.7900 (t) REVERT: QI 54 LYS cc_start: 0.8112 (tttt) cc_final: 0.7667 (ttmt) REVERT: QJ 20 ILE cc_start: 0.9195 (mp) cc_final: 0.8911 (mt) REVERT: QK 18 ASN cc_start: 0.7542 (t0) cc_final: 0.7230 (t0) REVERT: QK 19 VAL cc_start: 0.8535 (t) cc_final: 0.8228 (m) REVERT: QK 54 LYS cc_start: 0.8530 (tttt) cc_final: 0.7991 (ttmt) REVERT: QK 69 GLU cc_start: 0.8684 (mt-10) cc_final: 0.8440 (mt-10) REVERT: RA 40 GLU cc_start: 0.7624 (mp0) cc_final: 0.6996 (mp0) REVERT: RA 45 GLN cc_start: 0.8804 (tt0) cc_final: 0.8378 (tt0) REVERT: RA 50 THR cc_start: 0.8772 (m) cc_final: 0.8171 (t) REVERT: RA 54 LYS cc_start: 0.8952 (tttt) cc_final: 0.8394 (tttp) REVERT: RB 50 THR cc_start: 0.9183 (m) cc_final: 0.8957 (p) REVERT: RC 56 ARG cc_start: 0.8207 (mtt90) cc_final: 0.7933 (ttm110) REVERT: RE 50 THR cc_start: 0.8796 (m) cc_final: 0.8248 (p) REVERT: RF 50 THR cc_start: 0.8627 (m) cc_final: 0.8377 (p) REVERT: RI 37 ASP cc_start: 0.7533 (m-30) cc_final: 0.7112 (m-30) REVERT: RI 38 LYS cc_start: 0.8332 (tttt) cc_final: 0.7984 (tptt) REVERT: RI 40 GLU cc_start: 0.6942 (mt-10) cc_final: 0.5999 (mt-10) REVERT: RI 50 THR cc_start: 0.8217 (m) cc_final: 0.7884 (t) REVERT: RK 18 ASN cc_start: 0.7583 (t0) cc_final: 0.7087 (p0) REVERT: RK 54 LYS cc_start: 0.8578 (tttt) cc_final: 0.8022 (ttmt) REVERT: RK 60 TYR cc_start: 0.8484 (t80) cc_final: 0.8176 (t80) REVERT: SA 45 GLN cc_start: 0.8832 (tt0) cc_final: 0.8289 (tt0) REVERT: SA 50 THR cc_start: 0.8723 (m) cc_final: 0.8397 (p) REVERT: SA 54 LYS cc_start: 0.8982 (tttt) cc_final: 0.8462 (tttm) REVERT: SE 40 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7681 (mt-10) REVERT: SE 50 THR cc_start: 0.8848 (m) cc_final: 0.8332 (p) REVERT: SE 54 LYS cc_start: 0.8966 (tttt) cc_final: 0.8440 (ttmm) REVERT: SE 68 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8434 (pt) REVERT: SF 50 THR cc_start: 0.8652 (m) cc_final: 0.8380 (p) REVERT: SG 6 ASP cc_start: 0.7700 (OUTLIER) cc_final: 0.7402 (t0) REVERT: SG 56 ARG cc_start: 0.8497 (mtt-85) cc_final: 0.8214 (ptp-110) REVERT: SH 7 PHE cc_start: 0.9242 (p90) cc_final: 0.8978 (p90) REVERT: SH 50 THR cc_start: 0.8994 (m) cc_final: 0.8790 (t) REVERT: SI 50 THR cc_start: 0.8296 (m) cc_final: 0.7969 (t) REVERT: SK 54 LYS cc_start: 0.8447 (tttt) cc_final: 0.7993 (ttmt) REVERT: SK 60 TYR cc_start: 0.8378 (t80) cc_final: 0.8019 (t80) REVERT: TA 40 GLU cc_start: 0.7712 (mp0) cc_final: 0.7129 (mp0) REVERT: TA 45 GLN cc_start: 0.8967 (tt0) cc_final: 0.8669 (tt0) REVERT: TA 50 THR cc_start: 0.8657 (m) cc_final: 0.7996 (t) REVERT: TA 54 LYS cc_start: 0.9027 (tttt) cc_final: 0.8527 (tttm) REVERT: TB 50 THR cc_start: 0.9181 (m) cc_final: 0.8837 (p) REVERT: TC 14 GLU cc_start: 0.7480 (pm20) cc_final: 0.6960 (pm20) REVERT: TD 60 TYR cc_start: 0.7898 (t80) cc_final: 0.7429 (t80) REVERT: TE 50 THR cc_start: 0.8465 (m) cc_final: 0.8029 (p) REVERT: TE 54 LYS cc_start: 0.8954 (tttt) cc_final: 0.8281 (ttmm) REVERT: TF 38 LYS cc_start: 0.8802 (tttm) cc_final: 0.8385 (tptm) REVERT: TF 50 THR cc_start: 0.8688 (m) cc_final: 0.8441 (p) REVERT: TH 40 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7994 (mt-10) REVERT: TH 50 THR cc_start: 0.9172 (m) cc_final: 0.8950 (t) REVERT: TH 71 GLU cc_start: 0.7739 (tp30) cc_final: 0.7275 (tp30) REVERT: TI 50 THR cc_start: 0.8315 (m) cc_final: 0.7977 (t) REVERT: TJ 10 ILE cc_start: 0.9401 (mt) cc_final: 0.9146 (mt) REVERT: TK 19 VAL cc_start: 0.8189 (t) cc_final: 0.7838 (m) REVERT: TK 50 THR cc_start: 0.8330 (m) cc_final: 0.7325 (p) REVERT: TK 54 LYS cc_start: 0.8395 (tttt) cc_final: 0.7926 (ttmt) REVERT: TK 60 TYR cc_start: 0.8473 (t80) cc_final: 0.8166 (t80) REVERT: TK 69 GLU cc_start: 0.8609 (mt-10) cc_final: 0.8342 (mt-10) REVERT: UA 45 GLN cc_start: 0.8907 (tt0) cc_final: 0.8481 (tt0) REVERT: UA 50 THR cc_start: 0.8771 (m) cc_final: 0.8260 (t) REVERT: UA 54 LYS cc_start: 0.9004 (tttt) cc_final: 0.8632 (tttm) REVERT: UB 50 THR cc_start: 0.9163 (m) cc_final: 0.8922 (p) REVERT: UE 40 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7967 (mt-10) REVERT: UE 50 THR cc_start: 0.8667 (m) cc_final: 0.8149 (p) REVERT: UE 54 LYS cc_start: 0.8452 (tttt) cc_final: 0.8212 (ttmm) REVERT: UF 38 LYS cc_start: 0.8999 (tttt) cc_final: 0.8512 (tptm) REVERT: UI 14 GLU cc_start: 0.8436 (mm-30) cc_final: 0.8014 (mm-30) REVERT: UI 38 LYS cc_start: 0.8276 (tttt) cc_final: 0.7955 (tptt) REVERT: UI 50 THR cc_start: 0.8191 (m) cc_final: 0.7875 (t) REVERT: UK 18 ASN cc_start: 0.7563 (t0) cc_final: 0.7196 (t0) REVERT: UK 48 GLU cc_start: 0.8131 (pm20) cc_final: 0.7349 (pm20) REVERT: UK 49 HIS cc_start: 0.7070 (m-70) cc_final: 0.6608 (m170) REVERT: UK 54 LYS cc_start: 0.8311 (tttt) cc_final: 0.7777 (ttmt) REVERT: UK 60 TYR cc_start: 0.8439 (t80) cc_final: 0.8108 (t80) REVERT: VA 45 GLN cc_start: 0.9056 (tt0) cc_final: 0.8643 (tt0) REVERT: VA 50 THR cc_start: 0.8874 (m) cc_final: 0.8497 (p) REVERT: VA 54 LYS cc_start: 0.8559 (tttt) cc_final: 0.8326 (tttm) REVERT: VB 50 THR cc_start: 0.9053 (m) cc_final: 0.8702 (p) REVERT: VC 14 GLU cc_start: 0.7832 (pm20) cc_final: 0.7174 (pm20) REVERT: VE 50 THR cc_start: 0.8606 (m) cc_final: 0.8084 (p) REVERT: VE 54 LYS cc_start: 0.8969 (tttt) cc_final: 0.8123 (ttmm) REVERT: VF 50 THR cc_start: 0.8635 (m) cc_final: 0.8385 (p) REVERT: VG 40 GLU cc_start: 0.6628 (mp0) cc_final: 0.5750 (mp0) REVERT: VH 50 THR cc_start: 0.9004 (m) cc_final: 0.8746 (t) REVERT: VI 37 ASP cc_start: 0.8623 (p0) cc_final: 0.7481 (p0) REVERT: VI 40 GLU cc_start: 0.6872 (mt-10) cc_final: 0.6411 (mt-10) REVERT: VI 50 THR cc_start: 0.8356 (m) cc_final: 0.7987 (t) REVERT: VI 54 LYS cc_start: 0.8066 (tttt) cc_final: 0.7749 (mtpp) REVERT: VK 18 ASN cc_start: 0.7645 (t0) cc_final: 0.7215 (t0) REVERT: VK 54 LYS cc_start: 0.8298 (tttt) cc_final: 0.7791 (ttmt) REVERT: VK 60 TYR cc_start: 0.8514 (t80) cc_final: 0.8220 (t80) REVERT: VK 69 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8348 (mt-10) REVERT: WA 45 GLN cc_start: 0.8822 (tt0) cc_final: 0.8274 (tt0) REVERT: WA 50 THR cc_start: 0.8650 (m) cc_final: 0.8016 (t) REVERT: WA 54 LYS cc_start: 0.8996 (tttt) cc_final: 0.8464 (tttm) REVERT: WB 50 THR cc_start: 0.8873 (m) cc_final: 0.8502 (p) REVERT: WC 56 ARG cc_start: 0.8129 (mtt-85) cc_final: 0.7831 (ttm110) REVERT: WE 50 THR cc_start: 0.8569 (m) cc_final: 0.8078 (p) REVERT: WF 38 LYS cc_start: 0.8814 (tttt) cc_final: 0.8462 (tptm) REVERT: WF 50 THR cc_start: 0.8630 (m) cc_final: 0.8352 (p) REVERT: WH 38 LYS cc_start: 0.9015 (tptm) cc_final: 0.8769 (tptp) REVERT: WH 50 THR cc_start: 0.8764 (m) cc_final: 0.8458 (t) REVERT: WH 71 GLU cc_start: 0.7248 (tp30) cc_final: 0.6797 (tp30) REVERT: WI 37 ASP cc_start: 0.8299 (p0) cc_final: 0.8015 (p0) REVERT: WI 38 LYS cc_start: 0.8767 (tttt) cc_final: 0.8062 (tptt) REVERT: WK 54 LYS cc_start: 0.8316 (tttt) cc_final: 0.7822 (ttmt) REVERT: WK 60 TYR cc_start: 0.8440 (t80) cc_final: 0.8149 (t80) REVERT: WK 69 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8176 (mt-10) REVERT: XA 40 GLU cc_start: 0.7362 (mp0) cc_final: 0.6858 (mp0) REVERT: XA 45 GLN cc_start: 0.8937 (tt0) cc_final: 0.8569 (tt0) REVERT: XA 50 THR cc_start: 0.8667 (m) cc_final: 0.8043 (t) REVERT: XA 54 LYS cc_start: 0.8983 (tttt) cc_final: 0.8417 (tttm) REVERT: XB 14 GLU cc_start: 0.7872 (tp30) cc_final: 0.7586 (tp30) REVERT: XD 13 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8720 (mm) REVERT: XE 48 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7389 (mm-30) REVERT: XE 50 THR cc_start: 0.8608 (m) cc_final: 0.8141 (p) REVERT: XE 54 LYS cc_start: 0.8369 (tttt) cc_final: 0.8163 (mtpp) REVERT: XF 50 THR cc_start: 0.8468 (m) cc_final: 0.8171 (p) REVERT: XI 37 ASP cc_start: 0.8296 (p0) cc_final: 0.7884 (p0) REVERT: XI 50 THR cc_start: 0.8376 (m) cc_final: 0.8002 (t) REVERT: XJ 20 ILE cc_start: 0.9042 (mp) cc_final: 0.8833 (mt) REVERT: XK 18 ASN cc_start: 0.7669 (t0) cc_final: 0.7381 (t0) REVERT: XK 19 VAL cc_start: 0.8038 (t) cc_final: 0.7707 (m) REVERT: XK 54 LYS cc_start: 0.8553 (tttt) cc_final: 0.7932 (ttmt) REVERT: XK 60 TYR cc_start: 0.8520 (t80) cc_final: 0.8183 (t80) REVERT: XK 69 GLU cc_start: 0.8698 (mt-10) cc_final: 0.8413 (mt-10) outliers start: 661 outliers final: 622 residues processed: 3664 average time/residue: 0.8541 time to fit residues: 5525.5056 Evaluate side-chains 3969 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 3338 time to evaluate : 9.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 14 GLU Chi-restraints excluded: chain AA residue 67 VAL Chi-restraints excluded: chain AB residue 8 VAL Chi-restraints excluded: chain AB residue 63 THR Chi-restraints excluded: chain AC residue 8 VAL Chi-restraints excluded: chain AC residue 15 ASP Chi-restraints excluded: chain AC residue 47 THR Chi-restraints excluded: chain AC residue 49 HIS Chi-restraints excluded: chain AC residue 50 THR Chi-restraints excluded: chain AC residue 67 VAL Chi-restraints excluded: chain AD residue 8 VAL Chi-restraints excluded: chain AE residue 41 VAL Chi-restraints excluded: chain AE residue 47 THR Chi-restraints excluded: chain AF residue 15 ASP Chi-restraints excluded: chain AG residue 34 GLU Chi-restraints excluded: chain AG residue 47 THR Chi-restraints excluded: chain AG residue 51 SER Chi-restraints excluded: chain AG residue 58 LYS Chi-restraints excluded: chain AI residue 40 GLU Chi-restraints excluded: chain AI residue 53 ILE Chi-restraints excluded: chain AJ residue 15 ASP Chi-restraints excluded: chain AK residue 8 VAL Chi-restraints excluded: chain AK residue 50 THR Chi-restraints excluded: chain AK residue 61 ILE Chi-restraints excluded: chain BA residue 14 GLU Chi-restraints excluded: chain BA residue 67 VAL Chi-restraints excluded: chain BB residue 8 VAL Chi-restraints excluded: chain BB residue 53 ILE Chi-restraints excluded: chain BB residue 63 THR Chi-restraints excluded: chain BC residue 8 VAL Chi-restraints excluded: chain BC residue 15 ASP Chi-restraints excluded: chain BC residue 37 ASP Chi-restraints excluded: chain BC residue 49 HIS Chi-restraints excluded: chain BC residue 50 THR Chi-restraints excluded: chain BD residue 8 VAL Chi-restraints excluded: chain BD residue 15 ASP Chi-restraints excluded: chain BD residue 67 VAL Chi-restraints excluded: chain BE residue 47 THR Chi-restraints excluded: chain BF residue 13 LEU Chi-restraints excluded: chain BF residue 15 ASP Chi-restraints excluded: chain BG residue 15 ASP Chi-restraints excluded: chain BG residue 34 GLU Chi-restraints excluded: chain BG residue 47 THR Chi-restraints excluded: chain BG residue 51 SER Chi-restraints excluded: chain BH residue 13 LEU Chi-restraints excluded: chain BI residue 40 GLU Chi-restraints excluded: chain BJ residue 15 ASP Chi-restraints excluded: chain BJ residue 20 ILE Chi-restraints excluded: chain BJ residue 47 THR Chi-restraints excluded: chain BK residue 8 VAL Chi-restraints excluded: chain BK residue 13 LEU Chi-restraints excluded: chain BK residue 61 ILE Chi-restraints excluded: chain CA residue 14 GLU Chi-restraints excluded: chain CA residue 67 VAL Chi-restraints excluded: chain CB residue 8 VAL Chi-restraints excluded: chain CB residue 49 HIS Chi-restraints excluded: chain CB residue 53 ILE Chi-restraints excluded: chain CB residue 63 THR Chi-restraints excluded: chain CC residue 8 VAL Chi-restraints excluded: chain CC residue 47 THR Chi-restraints excluded: chain CC residue 67 VAL Chi-restraints excluded: chain CD residue 8 VAL Chi-restraints excluded: chain CD residue 15 ASP Chi-restraints excluded: chain CE residue 47 THR Chi-restraints excluded: chain CG residue 15 ASP Chi-restraints excluded: chain CG residue 34 GLU Chi-restraints excluded: chain CG residue 47 THR Chi-restraints excluded: chain CG residue 51 SER Chi-restraints excluded: chain CH residue 13 LEU Chi-restraints excluded: chain CI residue 40 GLU Chi-restraints excluded: chain CI residue 53 ILE Chi-restraints excluded: chain CJ residue 15 ASP Chi-restraints excluded: chain CJ residue 17 VAL Chi-restraints excluded: chain CJ residue 20 ILE Chi-restraints excluded: chain CJ residue 67 VAL Chi-restraints excluded: chain CK residue 8 VAL Chi-restraints excluded: chain CK residue 61 ILE Chi-restraints excluded: chain DA residue 14 GLU Chi-restraints excluded: chain DA residue 67 VAL Chi-restraints excluded: chain DB residue 8 VAL Chi-restraints excluded: chain DB residue 49 HIS Chi-restraints excluded: chain DB residue 50 THR Chi-restraints excluded: chain DB residue 53 ILE Chi-restraints excluded: chain DB residue 63 THR Chi-restraints excluded: chain DC residue 8 VAL Chi-restraints excluded: chain DC residue 15 ASP Chi-restraints excluded: chain DC residue 37 ASP Chi-restraints excluded: chain DC residue 47 THR Chi-restraints excluded: chain DD residue 8 VAL Chi-restraints excluded: chain DD residue 15 ASP Chi-restraints excluded: chain DD residue 67 VAL Chi-restraints excluded: chain DE residue 40 GLU Chi-restraints excluded: chain DE residue 49 HIS Chi-restraints excluded: chain DE residue 68 ILE Chi-restraints excluded: chain DF residue 13 LEU Chi-restraints excluded: chain DG residue 18 ASN Chi-restraints excluded: chain DG residue 34 GLU Chi-restraints excluded: chain DG residue 37 ASP Chi-restraints excluded: chain DG residue 58 LYS Chi-restraints excluded: chain DH residue 17 VAL Chi-restraints excluded: chain DI residue 6 ASP Chi-restraints excluded: chain DI residue 40 GLU Chi-restraints excluded: chain DJ residue 15 ASP Chi-restraints excluded: chain DJ residue 20 ILE Chi-restraints excluded: chain DJ residue 50 THR Chi-restraints excluded: chain DJ residue 67 VAL Chi-restraints excluded: chain DK residue 8 VAL Chi-restraints excluded: chain DK residue 61 ILE Chi-restraints excluded: chain EA residue 14 GLU Chi-restraints excluded: chain EA residue 67 VAL Chi-restraints excluded: chain EB residue 8 VAL Chi-restraints excluded: chain EB residue 15 ASP Chi-restraints excluded: chain EB residue 53 ILE Chi-restraints excluded: chain EB residue 63 THR Chi-restraints excluded: chain EC residue 15 ASP Chi-restraints excluded: chain EC residue 37 ASP Chi-restraints excluded: chain EC residue 47 THR Chi-restraints excluded: chain ED residue 8 VAL Chi-restraints excluded: chain ED residue 15 ASP Chi-restraints excluded: chain ED residue 67 VAL Chi-restraints excluded: chain EE residue 68 ILE Chi-restraints excluded: chain EG residue 34 GLU Chi-restraints excluded: chain EH residue 15 ASP Chi-restraints excluded: chain EH residue 67 VAL Chi-restraints excluded: chain EI residue 6 ASP Chi-restraints excluded: chain EJ residue 15 ASP Chi-restraints excluded: chain EJ residue 17 VAL Chi-restraints excluded: chain EJ residue 20 ILE Chi-restraints excluded: chain EJ residue 47 THR Chi-restraints excluded: chain EJ residue 50 THR Chi-restraints excluded: chain EK residue 8 VAL Chi-restraints excluded: chain EK residue 61 ILE Chi-restraints excluded: chain FA residue 14 GLU Chi-restraints excluded: chain FB residue 8 VAL Chi-restraints excluded: chain FB residue 49 HIS Chi-restraints excluded: chain FB residue 53 ILE Chi-restraints excluded: chain FB residue 63 THR Chi-restraints excluded: chain FC residue 8 VAL Chi-restraints excluded: chain FC residue 47 THR Chi-restraints excluded: chain FD residue 8 VAL Chi-restraints excluded: chain FD residue 15 ASP Chi-restraints excluded: chain FD residue 50 THR Chi-restraints excluded: chain FD residue 67 VAL Chi-restraints excluded: chain FE residue 47 THR Chi-restraints excluded: chain FE residue 68 ILE Chi-restraints excluded: chain FF residue 15 ASP Chi-restraints excluded: chain FG residue 15 ASP Chi-restraints excluded: chain FG residue 34 GLU Chi-restraints excluded: chain FG residue 47 THR Chi-restraints excluded: chain FG residue 50 THR Chi-restraints excluded: chain FG residue 51 SER Chi-restraints excluded: chain FH residue 67 VAL Chi-restraints excluded: chain FJ residue 15 ASP Chi-restraints excluded: chain FJ residue 20 ILE Chi-restraints excluded: chain FJ residue 47 THR Chi-restraints excluded: chain FJ residue 50 THR Chi-restraints excluded: chain FK residue 8 VAL Chi-restraints excluded: chain FK residue 61 ILE Chi-restraints excluded: chain GA residue 14 GLU Chi-restraints excluded: chain GA residue 67 VAL Chi-restraints excluded: chain GB residue 8 VAL Chi-restraints excluded: chain GB residue 49 HIS Chi-restraints excluded: chain GB residue 53 ILE Chi-restraints excluded: chain GB residue 63 THR Chi-restraints excluded: chain GC residue 8 VAL Chi-restraints excluded: chain GC residue 15 ASP Chi-restraints excluded: chain GC residue 37 ASP Chi-restraints excluded: chain GC residue 47 THR Chi-restraints excluded: chain GD residue 8 VAL Chi-restraints excluded: chain GD residue 14 GLU Chi-restraints excluded: chain GD residue 15 ASP Chi-restraints excluded: chain GD residue 67 VAL Chi-restraints excluded: chain GF residue 15 ASP Chi-restraints excluded: chain GG residue 34 GLU Chi-restraints excluded: chain GG residue 37 ASP Chi-restraints excluded: chain GG residue 51 SER Chi-restraints excluded: chain GH residue 18 ASN Chi-restraints excluded: chain GH residue 67 VAL Chi-restraints excluded: chain GJ residue 15 ASP Chi-restraints excluded: chain GJ residue 20 ILE Chi-restraints excluded: chain GJ residue 50 THR Chi-restraints excluded: chain GK residue 8 VAL Chi-restraints excluded: chain GK residue 13 LEU Chi-restraints excluded: chain GK residue 58 LYS Chi-restraints excluded: chain GK residue 61 ILE Chi-restraints excluded: chain HA residue 14 GLU Chi-restraints excluded: chain HB residue 8 VAL Chi-restraints excluded: chain HB residue 20 ILE Chi-restraints excluded: chain HB residue 63 THR Chi-restraints excluded: chain HC residue 8 VAL Chi-restraints excluded: chain HC residue 15 ASP Chi-restraints excluded: chain HC residue 37 ASP Chi-restraints excluded: chain HC residue 47 THR Chi-restraints excluded: chain HC residue 49 HIS Chi-restraints excluded: chain HC residue 50 THR Chi-restraints excluded: chain HD residue 15 ASP Chi-restraints excluded: chain HD residue 67 VAL Chi-restraints excluded: chain HE residue 47 THR Chi-restraints excluded: chain HE residue 63 THR Chi-restraints excluded: chain HF residue 15 ASP Chi-restraints excluded: chain HF residue 41 VAL Chi-restraints excluded: chain HG residue 15 ASP Chi-restraints excluded: chain HG residue 34 GLU Chi-restraints excluded: chain HG residue 47 THR Chi-restraints excluded: chain HG residue 51 SER Chi-restraints excluded: chain HH residue 67 VAL Chi-restraints excluded: chain HI residue 51 SER Chi-restraints excluded: chain HJ residue 15 ASP Chi-restraints excluded: chain HJ residue 20 ILE Chi-restraints excluded: chain HJ residue 50 THR Chi-restraints excluded: chain HK residue 8 VAL Chi-restraints excluded: chain HK residue 13 LEU Chi-restraints excluded: chain IA residue 14 GLU Chi-restraints excluded: chain IA residue 67 VAL Chi-restraints excluded: chain IB residue 8 VAL Chi-restraints excluded: chain IB residue 20 ILE Chi-restraints excluded: chain IB residue 53 ILE Chi-restraints excluded: chain IB residue 63 THR Chi-restraints excluded: chain IC residue 8 VAL Chi-restraints excluded: chain IC residue 47 THR Chi-restraints excluded: chain IC residue 67 VAL Chi-restraints excluded: chain ID residue 8 VAL Chi-restraints excluded: chain ID residue 15 ASP Chi-restraints excluded: chain ID residue 62 GLN Chi-restraints excluded: chain IE residue 47 THR Chi-restraints excluded: chain IF residue 41 VAL Chi-restraints excluded: chain IG residue 34 GLU Chi-restraints excluded: chain IG residue 63 THR Chi-restraints excluded: chain II residue 6 ASP Chi-restraints excluded: chain IJ residue 17 VAL Chi-restraints excluded: chain IK residue 8 VAL Chi-restraints excluded: chain IK residue 61 ILE Chi-restraints excluded: chain JA residue 14 GLU Chi-restraints excluded: chain JA residue 67 VAL Chi-restraints excluded: chain JB residue 8 VAL Chi-restraints excluded: chain JB residue 20 ILE Chi-restraints excluded: chain JB residue 49 HIS Chi-restraints excluded: chain JB residue 53 ILE Chi-restraints excluded: chain JB residue 63 THR Chi-restraints excluded: chain JC residue 8 VAL Chi-restraints excluded: chain JC residue 15 ASP Chi-restraints excluded: chain JC residue 37 ASP Chi-restraints excluded: chain JC residue 47 THR Chi-restraints excluded: chain JC residue 67 VAL Chi-restraints excluded: chain JD residue 8 VAL Chi-restraints excluded: chain JD residue 13 LEU Chi-restraints excluded: chain JD residue 15 ASP Chi-restraints excluded: chain JD residue 67 VAL Chi-restraints excluded: chain JE residue 47 THR Chi-restraints excluded: chain JF residue 15 ASP Chi-restraints excluded: chain JF residue 41 VAL Chi-restraints excluded: chain JG residue 15 ASP Chi-restraints excluded: chain JG residue 34 GLU Chi-restraints excluded: chain JG residue 47 THR Chi-restraints excluded: chain JH residue 67 VAL Chi-restraints excluded: chain JJ residue 15 ASP Chi-restraints excluded: chain JJ residue 20 ILE Chi-restraints excluded: chain JJ residue 54 LYS Chi-restraints excluded: chain JK residue 8 VAL Chi-restraints excluded: chain JK residue 61 ILE Chi-restraints excluded: chain KA residue 14 GLU Chi-restraints excluded: chain KA residue 67 VAL Chi-restraints excluded: chain KB residue 8 VAL Chi-restraints excluded: chain KB residue 53 ILE Chi-restraints excluded: chain KB residue 63 THR Chi-restraints excluded: chain KC residue 8 VAL Chi-restraints excluded: chain KC residue 15 ASP Chi-restraints excluded: chain KC residue 37 ASP Chi-restraints excluded: chain KD residue 15 ASP Chi-restraints excluded: chain KD residue 67 VAL Chi-restraints excluded: chain KE residue 49 HIS Chi-restraints excluded: chain KE residue 68 ILE Chi-restraints excluded: chain KF residue 15 ASP Chi-restraints excluded: chain KG residue 15 ASP Chi-restraints excluded: chain KG residue 34 GLU Chi-restraints excluded: chain KG residue 51 SER Chi-restraints excluded: chain KH residue 67 VAL Chi-restraints excluded: chain KJ residue 50 THR Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 13 LEU Chi-restraints excluded: chain KK residue 61 ILE Chi-restraints excluded: chain LA residue 14 GLU Chi-restraints excluded: chain LA residue 67 VAL Chi-restraints excluded: chain LB residue 8 VAL Chi-restraints excluded: chain LB residue 14 GLU Chi-restraints excluded: chain LB residue 15 ASP Chi-restraints excluded: chain LB residue 54 LYS Chi-restraints excluded: chain LB residue 63 THR Chi-restraints excluded: chain LC residue 8 VAL Chi-restraints excluded: chain LC residue 47 THR Chi-restraints excluded: chain LD residue 8 VAL Chi-restraints excluded: chain LD residue 15 ASP Chi-restraints excluded: chain LE residue 47 THR Chi-restraints excluded: chain LF residue 15 ASP Chi-restraints excluded: chain LG residue 37 ASP Chi-restraints excluded: chain LG residue 47 THR Chi-restraints excluded: chain LG residue 63 THR Chi-restraints excluded: chain LH residue 18 ASN Chi-restraints excluded: chain LI residue 6 ASP Chi-restraints excluded: chain LJ residue 17 VAL Chi-restraints excluded: chain LJ residue 20 ILE Chi-restraints excluded: chain LJ residue 50 THR Chi-restraints excluded: chain LK residue 8 VAL Chi-restraints excluded: chain LK residue 61 ILE Chi-restraints excluded: chain MA residue 14 GLU Chi-restraints excluded: chain MA residue 67 VAL Chi-restraints excluded: chain MB residue 8 VAL Chi-restraints excluded: chain MB residue 20 ILE Chi-restraints excluded: chain MB residue 53 ILE Chi-restraints excluded: chain MB residue 54 LYS Chi-restraints excluded: chain MB residue 63 THR Chi-restraints excluded: chain MC residue 8 VAL Chi-restraints excluded: chain MC residue 13 LEU Chi-restraints excluded: chain MC residue 14 GLU Chi-restraints excluded: chain MC residue 47 THR Chi-restraints excluded: chain MC residue 49 HIS Chi-restraints excluded: chain MD residue 15 ASP Chi-restraints excluded: chain MD residue 50 THR Chi-restraints excluded: chain MD residue 67 VAL Chi-restraints excluded: chain ME residue 47 THR Chi-restraints excluded: chain MF residue 15 ASP Chi-restraints excluded: chain MG residue 34 GLU Chi-restraints excluded: chain MG residue 47 THR Chi-restraints excluded: chain MG residue 51 SER Chi-restraints excluded: chain MH residue 18 ASN Chi-restraints excluded: chain MH residue 67 VAL Chi-restraints excluded: chain MI residue 6 ASP Chi-restraints excluded: chain MJ residue 15 ASP Chi-restraints excluded: chain MJ residue 17 VAL Chi-restraints excluded: chain MJ residue 20 ILE Chi-restraints excluded: chain MJ residue 47 THR Chi-restraints excluded: chain MJ residue 50 THR Chi-restraints excluded: chain MJ residue 67 VAL Chi-restraints excluded: chain MK residue 8 VAL Chi-restraints excluded: chain MK residue 33 SER Chi-restraints excluded: chain MK residue 61 ILE Chi-restraints excluded: chain NA residue 14 GLU Chi-restraints excluded: chain NA residue 67 VAL Chi-restraints excluded: chain NB residue 8 VAL Chi-restraints excluded: chain NB residue 20 ILE Chi-restraints excluded: chain NB residue 50 THR Chi-restraints excluded: chain NB residue 53 ILE Chi-restraints excluded: chain NB residue 63 THR Chi-restraints excluded: chain NC residue 8 VAL Chi-restraints excluded: chain NC residue 15 ASP Chi-restraints excluded: chain NC residue 47 THR Chi-restraints excluded: chain NC residue 50 THR Chi-restraints excluded: chain ND residue 15 ASP Chi-restraints excluded: chain ND residue 50 THR Chi-restraints excluded: chain ND residue 67 VAL Chi-restraints excluded: chain NE residue 47 THR Chi-restraints excluded: chain NE residue 63 THR Chi-restraints excluded: chain NE residue 67 VAL Chi-restraints excluded: chain NF residue 15 ASP Chi-restraints excluded: chain NG residue 34 GLU Chi-restraints excluded: chain NG residue 47 THR Chi-restraints excluded: chain NG residue 63 THR Chi-restraints excluded: chain NH residue 13 LEU Chi-restraints excluded: chain NH residue 37 ASP Chi-restraints excluded: chain NI residue 51 SER Chi-restraints excluded: chain NI residue 53 ILE Chi-restraints excluded: chain NJ residue 15 ASP Chi-restraints excluded: chain NJ residue 20 ILE Chi-restraints excluded: chain NJ residue 50 THR Chi-restraints excluded: chain NK residue 8 VAL Chi-restraints excluded: chain NK residue 56 ARG Chi-restraints excluded: chain OA residue 14 GLU Chi-restraints excluded: chain OA residue 67 VAL Chi-restraints excluded: chain OB residue 8 VAL Chi-restraints excluded: chain OB residue 53 ILE Chi-restraints excluded: chain OB residue 63 THR Chi-restraints excluded: chain OC residue 8 VAL Chi-restraints excluded: chain OC residue 15 ASP Chi-restraints excluded: chain OC residue 37 ASP Chi-restraints excluded: chain OC residue 47 THR Chi-restraints excluded: chain OD residue 8 VAL Chi-restraints excluded: chain OD residue 15 ASP Chi-restraints excluded: chain OD residue 67 VAL Chi-restraints excluded: chain OG residue 15 ASP Chi-restraints excluded: chain OG residue 34 GLU Chi-restraints excluded: chain OG residue 51 SER Chi-restraints excluded: chain OH residue 13 LEU Chi-restraints excluded: chain OH residue 67 VAL Chi-restraints excluded: chain OI residue 40 GLU Chi-restraints excluded: chain OJ residue 17 VAL Chi-restraints excluded: chain OJ residue 20 ILE Chi-restraints excluded: chain OJ residue 50 THR Chi-restraints excluded: chain OJ residue 67 VAL Chi-restraints excluded: chain OJ residue 68 ILE Chi-restraints excluded: chain OK residue 8 VAL Chi-restraints excluded: chain OK residue 61 ILE Chi-restraints excluded: chain PA residue 14 GLU Chi-restraints excluded: chain PA residue 67 VAL Chi-restraints excluded: chain PB residue 8 VAL Chi-restraints excluded: chain PB residue 15 ASP Chi-restraints excluded: chain PB residue 53 ILE Chi-restraints excluded: chain PB residue 63 THR Chi-restraints excluded: chain PC residue 8 VAL Chi-restraints excluded: chain PC residue 15 ASP Chi-restraints excluded: chain PC residue 37 ASP Chi-restraints excluded: chain PC residue 47 THR Chi-restraints excluded: chain PD residue 8 VAL Chi-restraints excluded: chain PD residue 15 ASP Chi-restraints excluded: chain PD residue 63 THR Chi-restraints excluded: chain PD residue 67 VAL Chi-restraints excluded: chain PG residue 15 ASP Chi-restraints excluded: chain PG residue 34 GLU Chi-restraints excluded: chain PG residue 49 HIS Chi-restraints excluded: chain PH residue 8 VAL Chi-restraints excluded: chain PH residue 13 LEU Chi-restraints excluded: chain PH residue 67 VAL Chi-restraints excluded: chain PI residue 6 ASP Chi-restraints excluded: chain PI residue 13 LEU Chi-restraints excluded: chain PJ residue 20 ILE Chi-restraints excluded: chain PJ residue 50 THR Chi-restraints excluded: chain PK residue 8 VAL Chi-restraints excluded: chain PK residue 50 THR Chi-restraints excluded: chain PK residue 61 ILE Chi-restraints excluded: chain PK residue 62 GLN Chi-restraints excluded: chain QA residue 14 GLU Chi-restraints excluded: chain QA residue 67 VAL Chi-restraints excluded: chain QB residue 8 VAL Chi-restraints excluded: chain QB residue 53 ILE Chi-restraints excluded: chain QB residue 63 THR Chi-restraints excluded: chain QC residue 8 VAL Chi-restraints excluded: chain QC residue 15 ASP Chi-restraints excluded: chain QC residue 37 ASP Chi-restraints excluded: chain QC residue 67 VAL Chi-restraints excluded: chain QD residue 15 ASP Chi-restraints excluded: chain QD residue 67 VAL Chi-restraints excluded: chain QE residue 68 ILE Chi-restraints excluded: chain QF residue 13 LEU Chi-restraints excluded: chain QF residue 15 ASP Chi-restraints excluded: chain QG residue 15 ASP Chi-restraints excluded: chain QG residue 34 GLU Chi-restraints excluded: chain QG residue 51 SER Chi-restraints excluded: chain QH residue 67 VAL Chi-restraints excluded: chain QJ residue 17 VAL Chi-restraints excluded: chain QK residue 8 VAL Chi-restraints excluded: chain QK residue 61 ILE Chi-restraints excluded: chain RA residue 14 GLU Chi-restraints excluded: chain RA residue 67 VAL Chi-restraints excluded: chain RB residue 8 VAL Chi-restraints excluded: chain RB residue 53 ILE Chi-restraints excluded: chain RB residue 63 THR Chi-restraints excluded: chain RC residue 8 VAL Chi-restraints excluded: chain RC residue 15 ASP Chi-restraints excluded: chain RD residue 8 VAL Chi-restraints excluded: chain RD residue 15 ASP Chi-restraints excluded: chain RE residue 47 THR Chi-restraints excluded: chain RF residue 13 LEU Chi-restraints excluded: chain RG residue 34 GLU Chi-restraints excluded: chain RG residue 37 ASP Chi-restraints excluded: chain RG residue 51 SER Chi-restraints excluded: chain RG residue 58 LYS Chi-restraints excluded: chain RH residue 67 VAL Chi-restraints excluded: chain RI residue 13 LEU Chi-restraints excluded: chain RJ residue 15 ASP Chi-restraints excluded: chain RJ residue 20 ILE Chi-restraints excluded: chain RJ residue 47 THR Chi-restraints excluded: chain RJ residue 50 THR Chi-restraints excluded: chain RJ residue 67 VAL Chi-restraints excluded: chain RK residue 8 VAL Chi-restraints excluded: chain RK residue 61 ILE Chi-restraints excluded: chain RK residue 62 GLN Chi-restraints excluded: chain SA residue 14 GLU Chi-restraints excluded: chain SA residue 67 VAL Chi-restraints excluded: chain SB residue 8 VAL Chi-restraints excluded: chain SB residue 15 ASP Chi-restraints excluded: chain SB residue 49 HIS Chi-restraints excluded: chain SB residue 50 THR Chi-restraints excluded: chain SB residue 53 ILE Chi-restraints excluded: chain SB residue 63 THR Chi-restraints excluded: chain SC residue 8 VAL Chi-restraints excluded: chain SC residue 15 ASP Chi-restraints excluded: chain SC residue 37 ASP Chi-restraints excluded: chain SD residue 8 VAL Chi-restraints excluded: chain SD residue 15 ASP Chi-restraints excluded: chain SD residue 67 VAL Chi-restraints excluded: chain SE residue 68 ILE Chi-restraints excluded: chain SG residue 6 ASP Chi-restraints excluded: chain SG residue 15 ASP Chi-restraints excluded: chain SG residue 34 GLU Chi-restraints excluded: chain SG residue 47 THR Chi-restraints excluded: chain SG residue 50 THR Chi-restraints excluded: chain SG residue 51 SER Chi-restraints excluded: chain SG residue 58 LYS Chi-restraints excluded: chain SH residue 67 VAL Chi-restraints excluded: chain SI residue 6 ASP Chi-restraints excluded: chain SI residue 40 GLU Chi-restraints excluded: chain SJ residue 15 ASP Chi-restraints excluded: chain SJ residue 47 THR Chi-restraints excluded: chain SK residue 8 VAL Chi-restraints excluded: chain SK residue 61 ILE Chi-restraints excluded: chain SK residue 69 GLU Chi-restraints excluded: chain TA residue 14 GLU Chi-restraints excluded: chain TA residue 67 VAL Chi-restraints excluded: chain TB residue 8 VAL Chi-restraints excluded: chain TB residue 14 GLU Chi-restraints excluded: chain TB residue 15 ASP Chi-restraints excluded: chain TB residue 53 ILE Chi-restraints excluded: chain TB residue 63 THR Chi-restraints excluded: chain TC residue 8 VAL Chi-restraints excluded: chain TC residue 15 ASP Chi-restraints excluded: chain TC residue 67 VAL Chi-restraints excluded: chain TD residue 8 VAL Chi-restraints excluded: chain TD residue 15 ASP Chi-restraints excluded: chain TD residue 67 VAL Chi-restraints excluded: chain TF residue 13 LEU Chi-restraints excluded: chain TF residue 15 ASP Chi-restraints excluded: chain TG residue 15 ASP Chi-restraints excluded: chain TG residue 34 GLU Chi-restraints excluded: chain TG residue 47 THR Chi-restraints excluded: chain TH residue 13 LEU Chi-restraints excluded: chain TH residue 67 VAL Chi-restraints excluded: chain TJ residue 17 VAL Chi-restraints excluded: chain TJ residue 20 ILE Chi-restraints excluded: chain TJ residue 50 THR Chi-restraints excluded: chain TJ residue 67 VAL Chi-restraints excluded: chain TK residue 8 VAL Chi-restraints excluded: chain TK residue 61 ILE Chi-restraints excluded: chain TK residue 62 GLN Chi-restraints excluded: chain UA residue 14 GLU Chi-restraints excluded: chain UA residue 67 VAL Chi-restraints excluded: chain UB residue 8 VAL Chi-restraints excluded: chain UB residue 49 HIS Chi-restraints excluded: chain UB residue 53 ILE Chi-restraints excluded: chain UB residue 63 THR Chi-restraints excluded: chain UC residue 8 VAL Chi-restraints excluded: chain UC residue 15 ASP Chi-restraints excluded: chain UC residue 47 THR Chi-restraints excluded: chain UC residue 67 VAL Chi-restraints excluded: chain UD residue 8 VAL Chi-restraints excluded: chain UD residue 14 GLU Chi-restraints excluded: chain UD residue 15 ASP Chi-restraints excluded: chain UD residue 67 VAL Chi-restraints excluded: chain UE residue 47 THR Chi-restraints excluded: chain UE residue 63 THR Chi-restraints excluded: chain UF residue 15 ASP Chi-restraints excluded: chain UF residue 41 VAL Chi-restraints excluded: chain UG residue 15 ASP Chi-restraints excluded: chain UG residue 34 GLU Chi-restraints excluded: chain UG residue 51 SER Chi-restraints excluded: chain UJ residue 15 ASP Chi-restraints excluded: chain UJ residue 17 VAL Chi-restraints excluded: chain UJ residue 20 ILE Chi-restraints excluded: chain UJ residue 47 THR Chi-restraints excluded: chain UK residue 8 VAL Chi-restraints excluded: chain UK residue 61 ILE Chi-restraints excluded: chain UK residue 69 GLU Chi-restraints excluded: chain VA residue 14 GLU Chi-restraints excluded: chain VA residue 67 VAL Chi-restraints excluded: chain VB residue 8 VAL Chi-restraints excluded: chain VB residue 14 GLU Chi-restraints excluded: chain VB residue 15 ASP Chi-restraints excluded: chain VB residue 53 ILE Chi-restraints excluded: chain VB residue 63 THR Chi-restraints excluded: chain VC residue 8 VAL Chi-restraints excluded: chain VC residue 15 ASP Chi-restraints excluded: chain VC residue 67 VAL Chi-restraints excluded: chain VD residue 8 VAL Chi-restraints excluded: chain VD residue 15 ASP Chi-restraints excluded: chain VE residue 47 THR Chi-restraints excluded: chain VF residue 13 LEU Chi-restraints excluded: chain VF residue 15 ASP Chi-restraints excluded: chain VG residue 15 ASP Chi-restraints excluded: chain VG residue 34 GLU Chi-restraints excluded: chain VG residue 47 THR Chi-restraints excluded: chain VG residue 51 SER Chi-restraints excluded: chain VG residue 58 LYS Chi-restraints excluded: chain VH residue 67 VAL Chi-restraints excluded: chain VJ residue 17 VAL Chi-restraints excluded: chain VJ residue 20 ILE Chi-restraints excluded: chain VJ residue 47 THR Chi-restraints excluded: chain VJ residue 50 THR Chi-restraints excluded: chain VJ residue 56 ARG Chi-restraints excluded: chain VK residue 8 VAL Chi-restraints excluded: chain VK residue 61 ILE Chi-restraints excluded: chain WA residue 14 GLU Chi-restraints excluded: chain WA residue 67 VAL Chi-restraints excluded: chain WB residue 8 VAL Chi-restraints excluded: chain WB residue 53 ILE Chi-restraints excluded: chain WB residue 63 THR Chi-restraints excluded: chain WC residue 8 VAL Chi-restraints excluded: chain WC residue 37 ASP Chi-restraints excluded: chain WC residue 47 THR Chi-restraints excluded: chain WC residue 67 VAL Chi-restraints excluded: chain WD residue 15 ASP Chi-restraints excluded: chain WE residue 47 THR Chi-restraints excluded: chain WF residue 8 VAL Chi-restraints excluded: chain WF residue 15 ASP Chi-restraints excluded: chain WG residue 15 ASP Chi-restraints excluded: chain WG residue 34 GLU Chi-restraints excluded: chain WG residue 47 THR Chi-restraints excluded: chain WG residue 50 THR Chi-restraints excluded: chain WH residue 67 VAL Chi-restraints excluded: chain WI residue 40 GLU Chi-restraints excluded: chain WJ residue 15 ASP Chi-restraints excluded: chain WJ residue 17 VAL Chi-restraints excluded: chain WJ residue 20 ILE Chi-restraints excluded: chain WJ residue 47 THR Chi-restraints excluded: chain WJ residue 50 THR Chi-restraints excluded: chain WK residue 8 VAL Chi-restraints excluded: chain WK residue 62 GLN Chi-restraints excluded: chain XA residue 14 GLU Chi-restraints excluded: chain XA residue 67 VAL Chi-restraints excluded: chain XB residue 8 VAL Chi-restraints excluded: chain XB residue 20 ILE Chi-restraints excluded: chain XB residue 49 HIS Chi-restraints excluded: chain XB residue 63 THR Chi-restraints excluded: chain XC residue 8 VAL Chi-restraints excluded: chain XC residue 15 ASP Chi-restraints excluded: chain XC residue 49 HIS Chi-restraints excluded: chain XC residue 67 VAL Chi-restraints excluded: chain XD residue 8 VAL Chi-restraints excluded: chain XD residue 13 LEU Chi-restraints excluded: chain XD residue 14 GLU Chi-restraints excluded: chain XD residue 15 ASP Chi-restraints excluded: chain XD residue 47 THR Chi-restraints excluded: chain XD residue 67 VAL Chi-restraints excluded: chain XE residue 47 THR Chi-restraints excluded: chain XF residue 15 ASP Chi-restraints excluded: chain XG residue 34 GLU Chi-restraints excluded: chain XG residue 51 SER Chi-restraints excluded: chain XG residue 63 THR Chi-restraints excluded: chain XH residue 67 VAL Chi-restraints excluded: chain XJ residue 47 THR Chi-restraints excluded: chain XJ residue 50 THR Chi-restraints excluded: chain XJ residue 54 LYS Chi-restraints excluded: chain XK residue 8 VAL Chi-restraints excluded: chain XK residue 61 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 9.9990 chunk 1115 optimal weight: 5.9990 chunk 320 optimal weight: 0.7980 chunk 965 optimal weight: 6.9990 chunk 154 optimal weight: 10.0000 chunk 291 optimal weight: 8.9990 chunk 1048 optimal weight: 9.9990 chunk 438 optimal weight: 4.9990 chunk 1077 optimal weight: 10.0000 chunk 132 optimal weight: 3.9990 chunk 193 optimal weight: 7.9990 overall best weight: 4.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AF 62 GLN BD 49 HIS BK 62 GLN ** CK 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 62 GLN DK 62 GLN ED 18 ASN EI 62 GLN FA 62 GLN IG 62 GLN ** JK 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 62 GLN LA 62 GLN LK 62 GLN MA 62 GLN MF 62 GLN NA 62 GLN QA 62 GLN ** RD 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RK 62 GLN SK 62 GLN TA 62 GLN TK 62 GLN UA 62 GLN VH 62 GLN WK 62 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.115759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.090818 restraints weight = 51364.349| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.091458 restraints weight = 45812.312| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.091974 restraints weight = 41914.280| |-----------------------------------------------------------------------------| r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8019 moved from start: 0.5655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 110880 Z= 0.363 Angle : 0.596 6.768 148896 Z= 0.325 Chirality : 0.052 0.259 18216 Planarity : 0.003 0.045 18744 Dihedral : 4.371 17.800 14520 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.77 % Favored : 99.23 % Rotamer: Outliers : 6.07 % Allowed : 30.40 % Favored : 63.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.19 (0.06), residues: 8448 loop : -1.16 (0.07), residues: 5016 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.022 0.001 HISPG 49 PHE 0.024 0.002 PHEBH 7 TYR 0.026 0.004 TYRXK 60 ARG 0.010 0.001 ARGNG 56 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 69286.89 seconds wall clock time: 1185 minutes 11.46 seconds (71111.46 seconds total)