Starting phenix.real_space_refine on Tue Feb 20 07:43:32 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ixa_35790/02_2024/8ixa_35790_updated.pdb" } resolution = 4.2 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= 0.006 sd= 0.061 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 P 81 5.49 5 S 558 5.16 5 C 52623 2.51 5 N 14382 2.21 5 O 16443 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "I GLU 22": "OE1" <-> "OE2" Residue "I PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 70": "NH1" <-> "NH2" Residue "I ARG 85": "NH1" <-> "NH2" Residue "I TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 46": "NH1" <-> "NH2" Residue "Q TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 181": "OE1" <-> "OE2" Residue "Q PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 320": "NH1" <-> "NH2" Residue "Q GLU 325": "OE1" <-> "OE2" Residue "Q ASP 327": "OD1" <-> "OD2" Residue "Q ARG 359": "NH1" <-> "NH2" Residue "Q PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 391": "NH1" <-> "NH2" Residue "Q TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 270": "OE1" <-> "OE2" Residue "A GLU 22": "OE1" <-> "OE2" Residue "A PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 70": "NH1" <-> "NH2" Residue "A ARG 85": "NH1" <-> "NH2" Residue "A TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 46": "NH1" <-> "NH2" Residue "J TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 181": "OE1" <-> "OE2" Residue "J PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 320": "NH1" <-> "NH2" Residue "J GLU 325": "OE1" <-> "OE2" Residue "J ASP 327": "OD1" <-> "OD2" Residue "J ARG 359": "NH1" <-> "NH2" Residue "J PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 391": "NH1" <-> "NH2" Residue "J TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 270": "OE1" <-> "OE2" Residue "B GLU 22": "OE1" <-> "OE2" Residue "B PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 70": "NH1" <-> "NH2" Residue "B ARG 85": "NH1" <-> "NH2" Residue "B TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 46": "NH1" <-> "NH2" Residue "K TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 181": "OE1" <-> "OE2" Residue "K PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 320": "NH1" <-> "NH2" Residue "K GLU 325": "OE1" <-> "OE2" Residue "K ASP 327": "OD1" <-> "OD2" Residue "K ARG 359": "NH1" <-> "NH2" Residue "K PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 391": "NH1" <-> "NH2" Residue "K TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 270": "OE1" <-> "OE2" Residue "C GLU 22": "OE1" <-> "OE2" Residue "C PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 70": "NH1" <-> "NH2" Residue "C ARG 85": "NH1" <-> "NH2" Residue "C TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 46": "NH1" <-> "NH2" Residue "L TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 181": "OE1" <-> "OE2" Residue "L PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 320": "NH1" <-> "NH2" Residue "L GLU 325": "OE1" <-> "OE2" Residue "L ASP 327": "OD1" <-> "OD2" Residue "L ARG 359": "NH1" <-> "NH2" Residue "L PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 391": "NH1" <-> "NH2" Residue "L TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 270": "OE1" <-> "OE2" Residue "D GLU 22": "OE1" <-> "OE2" Residue "D PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 70": "NH1" <-> "NH2" Residue "D ARG 85": "NH1" <-> "NH2" Residue "D TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 46": "NH1" <-> "NH2" Residue "M TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 181": "OE1" <-> "OE2" Residue "M PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 320": "NH1" <-> "NH2" Residue "M GLU 325": "OE1" <-> "OE2" Residue "M ASP 327": "OD1" <-> "OD2" Residue "M ARG 359": "NH1" <-> "NH2" Residue "M PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 391": "NH1" <-> "NH2" Residue "M TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 270": "OE1" <-> "OE2" Residue "E GLU 22": "OE1" <-> "OE2" Residue "E PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 70": "NH1" <-> "NH2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 46": "NH1" <-> "NH2" Residue "N TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 181": "OE1" <-> "OE2" Residue "N PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 320": "NH1" <-> "NH2" Residue "N GLU 325": "OE1" <-> "OE2" Residue "N ASP 327": "OD1" <-> "OD2" Residue "N ARG 359": "NH1" <-> "NH2" Residue "N PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 391": "NH1" <-> "NH2" Residue "N TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 270": "OE1" <-> "OE2" Residue "F GLU 22": "OE1" <-> "OE2" Residue "F PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 85": "NH1" <-> "NH2" Residue "F TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 46": "NH1" <-> "NH2" Residue "O TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 181": "OE1" <-> "OE2" Residue "O PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 320": "NH1" <-> "NH2" Residue "O GLU 325": "OE1" <-> "OE2" Residue "O ASP 327": "OD1" <-> "OD2" Residue "O ARG 359": "NH1" <-> "NH2" Residue "O PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 391": "NH1" <-> "NH2" Residue "O TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 270": "OE1" <-> "OE2" Residue "G GLU 22": "OE1" <-> "OE2" Residue "G PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 70": "NH1" <-> "NH2" Residue "G ARG 85": "NH1" <-> "NH2" Residue "G TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 46": "NH1" <-> "NH2" Residue "P TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 181": "OE1" <-> "OE2" Residue "P PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 320": "NH1" <-> "NH2" Residue "P GLU 325": "OE1" <-> "OE2" Residue "P ASP 327": "OD1" <-> "OD2" Residue "P ARG 359": "NH1" <-> "NH2" Residue "P PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 391": "NH1" <-> "NH2" Residue "P TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 270": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 70": "NH1" <-> "NH2" Residue "H ARG 85": "NH1" <-> "NH2" Residue "H TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 46": "NH1" <-> "NH2" Residue "R TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 181": "OE1" <-> "OE2" Residue "R PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 320": "NH1" <-> "NH2" Residue "R GLU 325": "OE1" <-> "OE2" Residue "R ASP 327": "OD1" <-> "OD2" Residue "R ARG 359": "NH1" <-> "NH2" Residue "R PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 391": "NH1" <-> "NH2" Residue "R TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 270": "OE1" <-> "OE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 84087 Number of models: 1 Model: "" Number of chains: 45 Chain: "I" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "Q" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "Y" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "A" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "J" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "S" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "B" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "K" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "T" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "C" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "L" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "U" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "D" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "M" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "V" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "E" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "N" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "W" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "F" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "O" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "X" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "G" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "P" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "Z" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "H" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 3350 Classifications: {'peptide': 427} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 407} Chain breaks: 1 Chain: "R" Number of atoms: 3354 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3354 Classifications: {'peptide': 426} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 405} Chain: "a" Number of atoms: 2544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2544 Classifications: {'peptide': 325} Link IDs: {'PTRANS': 8, 'TRANS': 316} Chain: "Q" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 64 Unusual residues: {'G2P': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "a" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 32.15, per 1000 atoms: 0.38 Number of scatterers: 84087 At special positions: 0 Unit cell: (196.382, 150.252, 293.914, 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) S 558 16.00 P 81 15.00 O 16443 8.00 N 14382 7.00 C 52623 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=9, symmetry=0 Number of additional bonds: simple=9, symmetry=0 Coordination: Other bonds: Time building additional restraints: 28.01 Conformation dependent library (CDL) restraints added in 11.6 seconds 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19692 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 459 helices and 81 sheets defined 42.4% alpha, 13.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.71 Creating SS restraints... Processing helix chain 'I' and resid 10 through 27 removed outlier: 3.835A pdb=" N ALA I 19 " --> pdb=" O GLN I 15 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU I 22 " --> pdb=" O ASN I 18 " (cutoff:3.500A) Processing helix chain 'I' and resid 55 through 57 No H-bonds generated for 'chain 'I' and resid 55 through 57' Processing helix chain 'I' and resid 81 through 85 Processing helix chain 'I' and resid 117 through 119 No H-bonds generated for 'chain 'I' and resid 117 through 119' Processing helix chain 'I' and resid 121 through 134 removed outlier: 4.082A pdb=" N ASP I 126 " --> pdb=" O ASP I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 150 through 166 removed outlier: 4.357A pdb=" N THR I 156 " --> pdb=" O GLY I 152 " (cutoff:3.500A) Processing helix chain 'I' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER I 193 " --> pdb=" O PRO I 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE I 194 " --> pdb=" O TYR I 191 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU I 195 " --> pdb=" O ASN I 192 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR I 196 " --> pdb=" O SER I 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR I 197 " --> pdb=" O ILE I 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR I 199 " --> pdb=" O THR I 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR I 200 " --> pdb=" O THR I 197 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU I 201 " --> pdb=" O HIS I 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU I 202 " --> pdb=" O THR I 199 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N HIS I 203 " --> pdb=" O THR I 200 " (cutoff:3.500A) Processing helix chain 'I' and resid 212 through 221 Processing helix chain 'I' and resid 230 through 249 removed outlier: 3.620A pdb=" N ARG I 235 " --> pdb=" O THR I 231 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LEU I 236 " --> pdb=" O ASN I 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER I 247 " --> pdb=" O SER I 243 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LEU I 248 " --> pdb=" O ILE I 244 " (cutoff:3.500A) Processing helix chain 'I' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN I 264 " --> pdb=" O PHE I 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU I 265 " --> pdb=" O GLN I 262 " (cutoff:3.500A) Processing helix chain 'I' and resid 284 through 288 removed outlier: 4.131A pdb=" N TYR I 288 " --> pdb=" O ALA I 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 284 through 288' Processing helix chain 'I' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE I 302 " --> pdb=" O THR I 298 " (cutoff:3.500A) Processing helix chain 'I' and resid 304 through 306 No H-bonds generated for 'chain 'I' and resid 304 through 306' Processing helix chain 'I' and resid 313 through 315 No H-bonds generated for 'chain 'I' and resid 313 through 315' Processing helix chain 'I' and resid 333 through 343 Processing helix chain 'I' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU I 392 " --> pdb=" O ALA I 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG I 396 " --> pdb=" O ALA I 393 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS I 400 " --> pdb=" O LEU I 397 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR I 405 " --> pdb=" O ASP I 402 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA I 406 " --> pdb=" O LEU I 403 " (cutoff:3.500A) Processing helix chain 'I' and resid 411 through 417 Processing helix chain 'I' and resid 421 through 441 Processing helix chain 'Q' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) Processing helix chain 'Q' and resid 47 through 49 No H-bonds generated for 'chain 'Q' and resid 47 through 49' Processing helix chain 'Q' and resid 55 through 57 No H-bonds generated for 'chain 'Q' and resid 55 through 57' Processing helix chain 'Q' and resid 70 through 77 Processing helix chain 'Q' and resid 82 through 84 No H-bonds generated for 'chain 'Q' and resid 82 through 84' Processing helix chain 'Q' and resid 87 through 89 No H-bonds generated for 'chain 'Q' and resid 87 through 89' Processing helix chain 'Q' and resid 101 through 106 Processing helix chain 'Q' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU Q 112 " --> pdb=" O GLU Q 108 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASP Q 114 " --> pdb=" O ALA Q 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER Q 115 " --> pdb=" O GLU Q 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP Q 118 " --> pdb=" O ASP Q 114 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL Q 119 " --> pdb=" O SER Q 115 " (cutoff:3.500A) Processing helix chain 'Q' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY Q 148 " --> pdb=" O GLY Q 144 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR Q 149 " --> pdb=" O SER Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN Q 191 " --> pdb=" O LEU Q 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU Q 194 " --> pdb=" O HIS Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS Q 211 " --> pdb=" O LEU Q 207 " (cutoff:3.500A) Processing helix chain 'Q' and resid 222 through 236 Processing helix chain 'Q' and resid 239 through 241 No H-bonds generated for 'chain 'Q' and resid 239 through 241' Processing helix chain 'Q' and resid 250 through 254 Processing helix chain 'Q' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN Q 292 " --> pdb=" O GLU Q 288 " (cutoff:3.500A) Processing helix chain 'Q' and resid 305 through 307 No H-bonds generated for 'chain 'Q' and resid 305 through 307' Processing helix chain 'Q' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN Q 334 " --> pdb=" O MET Q 330 " (cutoff:3.500A) Processing helix chain 'Q' and resid 338 through 340 No H-bonds generated for 'chain 'Q' and resid 338 through 340' Processing helix chain 'Q' and resid 372 through 389 removed outlier: 3.506A pdb=" N GLN Q 375 " --> pdb=" O THR Q 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG Q 380 " --> pdb=" O LEU Q 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE Q 381 " --> pdb=" O PHE Q 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR Q 386 " --> pdb=" O GLU Q 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE Q 389 " --> pdb=" O THR Q 386 " (cutoff:3.500A) Processing helix chain 'Q' and resid 396 through 401 removed outlier: 3.583A pdb=" N GLY Q 400 " --> pdb=" O HIS Q 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU Q 401 " --> pdb=" O TRP Q 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 396 through 401' Processing helix chain 'Q' and resid 405 through 424 removed outlier: 3.635A pdb=" N TYR Q 422 " --> pdb=" O LEU Q 418 " (cutoff:3.500A) Processing helix chain 'Y' and resid 20 through 25 Processing helix chain 'Y' and resid 58 through 65 removed outlier: 3.945A pdb=" N ASP Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 68 through 75 Processing helix chain 'Y' and resid 91 through 95 Processing helix chain 'Y' and resid 107 through 121 Processing helix chain 'Y' and resid 176 through 189 Processing helix chain 'Y' and resid 238 through 241 No H-bonds generated for 'chain 'Y' and resid 238 through 241' Processing helix chain 'Y' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN Y 253 " --> pdb=" O ASP Y 249 " (cutoff:3.500A) Processing helix chain 'Y' and resid 277 through 279 No H-bonds generated for 'chain 'Y' and resid 277 through 279' Processing helix chain 'Y' and resid 281 through 285 removed outlier: 3.628A pdb=" N ILE Y 285 " --> pdb=" O LYS Y 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 281 through 285' Processing helix chain 'Y' and resid 287 through 290 No H-bonds generated for 'chain 'Y' and resid 287 through 290' Processing helix chain 'Y' and resid 309 through 323 Processing helix chain 'A' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA A 19 " --> pdb=" O GLN A 15 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU A 22 " --> pdb=" O ASN A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 55 through 57 No H-bonds generated for 'chain 'A' and resid 55 through 57' Processing helix chain 'A' and resid 81 through 85 Processing helix chain 'A' and resid 117 through 119 No H-bonds generated for 'chain 'A' and resid 117 through 119' Processing helix chain 'A' and resid 121 through 134 removed outlier: 4.083A pdb=" N ASP A 126 " --> pdb=" O ASP A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 166 removed outlier: 4.358A pdb=" N THR A 156 " --> pdb=" O GLY A 152 " (cutoff:3.500A) Processing helix chain 'A' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER A 193 " --> pdb=" O PRO A 190 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE A 194 " --> pdb=" O TYR A 191 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU A 195 " --> pdb=" O ASN A 192 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N THR A 196 " --> pdb=" O SER A 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR A 197 " --> pdb=" O ILE A 194 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR A 199 " --> pdb=" O THR A 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR A 200 " --> pdb=" O THR A 197 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU A 201 " --> pdb=" O HIS A 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU A 202 " --> pdb=" O THR A 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS A 203 " --> pdb=" O THR A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 221 Processing helix chain 'A' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG A 235 " --> pdb=" O THR A 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU A 236 " --> pdb=" O ASN A 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER A 247 " --> pdb=" O SER A 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU A 248 " --> pdb=" O ILE A 244 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN A 264 " --> pdb=" O PHE A 261 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N LEU A 265 " --> pdb=" O GLN A 262 " (cutoff:3.500A) Processing helix chain 'A' and resid 284 through 288 removed outlier: 4.133A pdb=" N TYR A 288 " --> pdb=" O ALA A 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 284 through 288' Processing helix chain 'A' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE A 302 " --> pdb=" O THR A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 306 No H-bonds generated for 'chain 'A' and resid 304 through 306' Processing helix chain 'A' and resid 313 through 315 No H-bonds generated for 'chain 'A' and resid 313 through 315' Processing helix chain 'A' and resid 333 through 343 Processing helix chain 'A' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU A 392 " --> pdb=" O ALA A 389 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG A 396 " --> pdb=" O ALA A 393 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS A 400 " --> pdb=" O LEU A 397 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR A 405 " --> pdb=" O ASP A 402 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA A 406 " --> pdb=" O LEU A 403 " (cutoff:3.500A) Processing helix chain 'A' and resid 411 through 417 Processing helix chain 'A' and resid 421 through 441 Processing helix chain 'J' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP J 26 " --> pdb=" O GLU J 22 " (cutoff:3.500A) Processing helix chain 'J' and resid 47 through 49 No H-bonds generated for 'chain 'J' and resid 47 through 49' Processing helix chain 'J' and resid 55 through 57 No H-bonds generated for 'chain 'J' and resid 55 through 57' Processing helix chain 'J' and resid 70 through 77 Processing helix chain 'J' and resid 82 through 84 No H-bonds generated for 'chain 'J' and resid 82 through 84' Processing helix chain 'J' and resid 87 through 89 No H-bonds generated for 'chain 'J' and resid 87 through 89' Processing helix chain 'J' and resid 101 through 106 Processing helix chain 'J' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU J 112 " --> pdb=" O GLU J 108 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP J 114 " --> pdb=" O ALA J 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER J 115 " --> pdb=" O GLU J 111 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP J 118 " --> pdb=" O ASP J 114 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL J 119 " --> pdb=" O SER J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY J 148 " --> pdb=" O GLY J 144 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR J 149 " --> pdb=" O SER J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 181 through 195 removed outlier: 3.906A pdb=" N GLN J 191 " --> pdb=" O LEU J 187 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU J 194 " --> pdb=" O HIS J 190 " (cutoff:3.500A) Processing helix chain 'J' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS J 211 " --> pdb=" O LEU J 207 " (cutoff:3.500A) Processing helix chain 'J' and resid 222 through 236 Processing helix chain 'J' and resid 239 through 241 No H-bonds generated for 'chain 'J' and resid 239 through 241' Processing helix chain 'J' and resid 250 through 254 Processing helix chain 'J' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN J 292 " --> pdb=" O GLU J 288 " (cutoff:3.500A) Processing helix chain 'J' and resid 305 through 307 No H-bonds generated for 'chain 'J' and resid 305 through 307' Processing helix chain 'J' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN J 334 " --> pdb=" O MET J 330 " (cutoff:3.500A) Processing helix chain 'J' and resid 338 through 340 No H-bonds generated for 'chain 'J' and resid 338 through 340' Processing helix chain 'J' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN J 375 " --> pdb=" O THR J 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG J 380 " --> pdb=" O LEU J 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE J 381 " --> pdb=" O PHE J 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR J 386 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N PHE J 389 " --> pdb=" O THR J 386 " (cutoff:3.500A) Processing helix chain 'J' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY J 400 " --> pdb=" O HIS J 396 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLU J 401 " --> pdb=" O TRP J 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 396 through 401' Processing helix chain 'J' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR J 422 " --> pdb=" O LEU J 418 " (cutoff:3.500A) Processing helix chain 'S' and resid 20 through 25 Processing helix chain 'S' and resid 58 through 65 removed outlier: 3.946A pdb=" N ASP S 64 " --> pdb=" O GLN S 60 " (cutoff:3.500A) Processing helix chain 'S' and resid 68 through 75 Processing helix chain 'S' and resid 91 through 95 Processing helix chain 'S' and resid 107 through 121 Processing helix chain 'S' and resid 176 through 189 Processing helix chain 'S' and resid 238 through 241 No H-bonds generated for 'chain 'S' and resid 238 through 241' Processing helix chain 'S' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN S 253 " --> pdb=" O ASP S 249 " (cutoff:3.500A) Processing helix chain 'S' and resid 277 through 279 No H-bonds generated for 'chain 'S' and resid 277 through 279' Processing helix chain 'S' and resid 281 through 285 removed outlier: 3.628A pdb=" N ILE S 285 " --> pdb=" O LYS S 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 281 through 285' Processing helix chain 'S' and resid 287 through 290 No H-bonds generated for 'chain 'S' and resid 287 through 290' Processing helix chain 'S' and resid 309 through 323 Processing helix chain 'B' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA B 19 " --> pdb=" O GLN B 15 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU B 22 " --> pdb=" O ASN B 18 " (cutoff:3.500A) Processing helix chain 'B' and resid 55 through 57 No H-bonds generated for 'chain 'B' and resid 55 through 57' Processing helix chain 'B' and resid 81 through 85 Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 121 through 134 removed outlier: 4.081A pdb=" N ASP B 126 " --> pdb=" O ASP B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 150 through 166 removed outlier: 4.358A pdb=" N THR B 156 " --> pdb=" O GLY B 152 " (cutoff:3.500A) Processing helix chain 'B' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER B 193 " --> pdb=" O PRO B 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE B 194 " --> pdb=" O TYR B 191 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU B 195 " --> pdb=" O ASN B 192 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N THR B 196 " --> pdb=" O SER B 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR B 197 " --> pdb=" O ILE B 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR B 199 " --> pdb=" O THR B 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR B 200 " --> pdb=" O THR B 197 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU B 201 " --> pdb=" O HIS B 198 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU B 202 " --> pdb=" O THR B 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS B 203 " --> pdb=" O THR B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 221 Processing helix chain 'B' and resid 230 through 249 removed outlier: 3.620A pdb=" N ARG B 235 " --> pdb=" O THR B 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU B 236 " --> pdb=" O ASN B 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER B 247 " --> pdb=" O SER B 243 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LEU B 248 " --> pdb=" O ILE B 244 " (cutoff:3.500A) Processing helix chain 'B' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN B 264 " --> pdb=" O PHE B 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU B 265 " --> pdb=" O GLN B 262 " (cutoff:3.500A) Processing helix chain 'B' and resid 284 through 288 removed outlier: 4.132A pdb=" N TYR B 288 " --> pdb=" O ALA B 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 284 through 288' Processing helix chain 'B' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE B 302 " --> pdb=" O THR B 298 " (cutoff:3.500A) Processing helix chain 'B' and resid 304 through 306 No H-bonds generated for 'chain 'B' and resid 304 through 306' Processing helix chain 'B' and resid 313 through 315 No H-bonds generated for 'chain 'B' and resid 313 through 315' Processing helix chain 'B' and resid 333 through 343 Processing helix chain 'B' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU B 392 " --> pdb=" O ALA B 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG B 396 " --> pdb=" O ALA B 393 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS B 400 " --> pdb=" O LEU B 397 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR B 405 " --> pdb=" O ASP B 402 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA B 406 " --> pdb=" O LEU B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 411 through 417 Processing helix chain 'B' and resid 421 through 441 Processing helix chain 'K' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP K 26 " --> pdb=" O GLU K 22 " (cutoff:3.500A) Processing helix chain 'K' and resid 47 through 49 No H-bonds generated for 'chain 'K' and resid 47 through 49' Processing helix chain 'K' and resid 55 through 57 No H-bonds generated for 'chain 'K' and resid 55 through 57' Processing helix chain 'K' and resid 70 through 77 Processing helix chain 'K' and resid 82 through 84 No H-bonds generated for 'chain 'K' and resid 82 through 84' Processing helix chain 'K' and resid 87 through 89 No H-bonds generated for 'chain 'K' and resid 87 through 89' Processing helix chain 'K' and resid 101 through 106 Processing helix chain 'K' and resid 108 through 125 removed outlier: 3.906A pdb=" N LEU K 112 " --> pdb=" O GLU K 108 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP K 114 " --> pdb=" O ALA K 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER K 115 " --> pdb=" O GLU K 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP K 118 " --> pdb=" O ASP K 114 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL K 119 " --> pdb=" O SER K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY K 148 " --> pdb=" O GLY K 144 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR K 149 " --> pdb=" O SER K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN K 191 " --> pdb=" O LEU K 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU K 194 " --> pdb=" O HIS K 190 " (cutoff:3.500A) Processing helix chain 'K' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS K 211 " --> pdb=" O LEU K 207 " (cutoff:3.500A) Processing helix chain 'K' and resid 222 through 236 Processing helix chain 'K' and resid 239 through 241 No H-bonds generated for 'chain 'K' and resid 239 through 241' Processing helix chain 'K' and resid 250 through 254 Processing helix chain 'K' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN K 292 " --> pdb=" O GLU K 288 " (cutoff:3.500A) Processing helix chain 'K' and resid 305 through 307 No H-bonds generated for 'chain 'K' and resid 305 through 307' Processing helix chain 'K' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN K 334 " --> pdb=" O MET K 330 " (cutoff:3.500A) Processing helix chain 'K' and resid 338 through 340 No H-bonds generated for 'chain 'K' and resid 338 through 340' Processing helix chain 'K' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN K 375 " --> pdb=" O THR K 372 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG K 380 " --> pdb=" O LEU K 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE K 381 " --> pdb=" O PHE K 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR K 386 " --> pdb=" O GLU K 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE K 389 " --> pdb=" O THR K 386 " (cutoff:3.500A) Processing helix chain 'K' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY K 400 " --> pdb=" O HIS K 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU K 401 " --> pdb=" O TRP K 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 396 through 401' Processing helix chain 'K' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR K 422 " --> pdb=" O LEU K 418 " (cutoff:3.500A) Processing helix chain 'T' and resid 20 through 25 Processing helix chain 'T' and resid 58 through 65 removed outlier: 3.946A pdb=" N ASP T 64 " --> pdb=" O GLN T 60 " (cutoff:3.500A) Processing helix chain 'T' and resid 68 through 75 Processing helix chain 'T' and resid 91 through 95 Processing helix chain 'T' and resid 107 through 121 Processing helix chain 'T' and resid 176 through 189 Processing helix chain 'T' and resid 238 through 241 No H-bonds generated for 'chain 'T' and resid 238 through 241' Processing helix chain 'T' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN T 253 " --> pdb=" O ASP T 249 " (cutoff:3.500A) Processing helix chain 'T' and resid 277 through 279 No H-bonds generated for 'chain 'T' and resid 277 through 279' Processing helix chain 'T' and resid 281 through 285 removed outlier: 3.628A pdb=" N ILE T 285 " --> pdb=" O LYS T 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 281 through 285' Processing helix chain 'T' and resid 287 through 290 No H-bonds generated for 'chain 'T' and resid 287 through 290' Processing helix chain 'T' and resid 309 through 323 Processing helix chain 'C' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA C 19 " --> pdb=" O GLN C 15 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU C 22 " --> pdb=" O ASN C 18 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 57 No H-bonds generated for 'chain 'C' and resid 55 through 57' Processing helix chain 'C' and resid 81 through 85 Processing helix chain 'C' and resid 117 through 119 No H-bonds generated for 'chain 'C' and resid 117 through 119' Processing helix chain 'C' and resid 121 through 134 removed outlier: 4.083A pdb=" N ASP C 126 " --> pdb=" O ASP C 122 " (cutoff:3.500A) Processing helix chain 'C' and resid 150 through 166 removed outlier: 4.357A pdb=" N THR C 156 " --> pdb=" O GLY C 152 " (cutoff:3.500A) Processing helix chain 'C' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER C 193 " --> pdb=" O PRO C 190 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE C 194 " --> pdb=" O TYR C 191 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU C 195 " --> pdb=" O ASN C 192 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N THR C 196 " --> pdb=" O SER C 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR C 197 " --> pdb=" O ILE C 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR C 199 " --> pdb=" O THR C 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR C 200 " --> pdb=" O THR C 197 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU C 201 " --> pdb=" O HIS C 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU C 202 " --> pdb=" O THR C 199 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N HIS C 203 " --> pdb=" O THR C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 212 through 221 Processing helix chain 'C' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG C 235 " --> pdb=" O THR C 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU C 236 " --> pdb=" O ASN C 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER C 247 " --> pdb=" O SER C 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU C 248 " --> pdb=" O ILE C 244 " (cutoff:3.500A) Processing helix chain 'C' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN C 264 " --> pdb=" O PHE C 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU C 265 " --> pdb=" O GLN C 262 " (cutoff:3.500A) Processing helix chain 'C' and resid 284 through 288 removed outlier: 4.132A pdb=" N TYR C 288 " --> pdb=" O ALA C 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 284 through 288' Processing helix chain 'C' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE C 302 " --> pdb=" O THR C 298 " (cutoff:3.500A) Processing helix chain 'C' and resid 304 through 306 No H-bonds generated for 'chain 'C' and resid 304 through 306' Processing helix chain 'C' and resid 313 through 315 No H-bonds generated for 'chain 'C' and resid 313 through 315' Processing helix chain 'C' and resid 333 through 343 Processing helix chain 'C' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU C 392 " --> pdb=" O ALA C 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG C 396 " --> pdb=" O ALA C 393 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS C 400 " --> pdb=" O LEU C 397 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR C 405 " --> pdb=" O ASP C 402 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA C 406 " --> pdb=" O LEU C 403 " (cutoff:3.500A) Processing helix chain 'C' and resid 411 through 417 Processing helix chain 'C' and resid 421 through 441 Processing helix chain 'L' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP L 26 " --> pdb=" O GLU L 22 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 49 No H-bonds generated for 'chain 'L' and resid 47 through 49' Processing helix chain 'L' and resid 55 through 57 No H-bonds generated for 'chain 'L' and resid 55 through 57' Processing helix chain 'L' and resid 70 through 77 Processing helix chain 'L' and resid 82 through 84 No H-bonds generated for 'chain 'L' and resid 82 through 84' Processing helix chain 'L' and resid 87 through 89 No H-bonds generated for 'chain 'L' and resid 87 through 89' Processing helix chain 'L' and resid 101 through 106 Processing helix chain 'L' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU L 112 " --> pdb=" O GLU L 108 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASP L 114 " --> pdb=" O ALA L 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER L 115 " --> pdb=" O GLU L 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP L 118 " --> pdb=" O ASP L 114 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL L 119 " --> pdb=" O SER L 115 " (cutoff:3.500A) Processing helix chain 'L' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY L 148 " --> pdb=" O GLY L 144 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR L 149 " --> pdb=" O SER L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN L 191 " --> pdb=" O LEU L 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) Processing helix chain 'L' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS L 211 " --> pdb=" O LEU L 207 " (cutoff:3.500A) Processing helix chain 'L' and resid 222 through 236 Processing helix chain 'L' and resid 239 through 241 No H-bonds generated for 'chain 'L' and resid 239 through 241' Processing helix chain 'L' and resid 250 through 254 Processing helix chain 'L' and resid 286 through 293 removed outlier: 3.509A pdb=" N GLN L 292 " --> pdb=" O GLU L 288 " (cutoff:3.500A) Processing helix chain 'L' and resid 305 through 307 No H-bonds generated for 'chain 'L' and resid 305 through 307' Processing helix chain 'L' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN L 334 " --> pdb=" O MET L 330 " (cutoff:3.500A) Processing helix chain 'L' and resid 338 through 340 No H-bonds generated for 'chain 'L' and resid 338 through 340' Processing helix chain 'L' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN L 375 " --> pdb=" O THR L 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG L 380 " --> pdb=" O LEU L 377 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE L 381 " --> pdb=" O PHE L 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR L 386 " --> pdb=" O GLU L 383 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N PHE L 389 " --> pdb=" O THR L 386 " (cutoff:3.500A) Processing helix chain 'L' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY L 400 " --> pdb=" O HIS L 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU L 401 " --> pdb=" O TRP L 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 396 through 401' Processing helix chain 'L' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR L 422 " --> pdb=" O LEU L 418 " (cutoff:3.500A) Processing helix chain 'U' and resid 20 through 25 Processing helix chain 'U' and resid 58 through 65 removed outlier: 3.947A pdb=" N ASP U 64 " --> pdb=" O GLN U 60 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 75 Processing helix chain 'U' and resid 91 through 95 Processing helix chain 'U' and resid 107 through 121 Processing helix chain 'U' and resid 176 through 189 Processing helix chain 'U' and resid 238 through 241 No H-bonds generated for 'chain 'U' and resid 238 through 241' Processing helix chain 'U' and resid 246 through 269 removed outlier: 3.816A pdb=" N ASN U 253 " --> pdb=" O ASP U 249 " (cutoff:3.500A) Processing helix chain 'U' and resid 277 through 279 No H-bonds generated for 'chain 'U' and resid 277 through 279' Processing helix chain 'U' and resid 281 through 285 removed outlier: 3.627A pdb=" N ILE U 285 " --> pdb=" O LYS U 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 281 through 285' Processing helix chain 'U' and resid 287 through 290 No H-bonds generated for 'chain 'U' and resid 287 through 290' Processing helix chain 'U' and resid 309 through 323 Processing helix chain 'D' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA D 19 " --> pdb=" O GLN D 15 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU D 22 " --> pdb=" O ASN D 18 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 57 No H-bonds generated for 'chain 'D' and resid 55 through 57' Processing helix chain 'D' and resid 81 through 85 Processing helix chain 'D' and resid 117 through 119 No H-bonds generated for 'chain 'D' and resid 117 through 119' Processing helix chain 'D' and resid 121 through 134 removed outlier: 4.083A pdb=" N ASP D 126 " --> pdb=" O ASP D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 150 through 166 removed outlier: 4.358A pdb=" N THR D 156 " --> pdb=" O GLY D 152 " (cutoff:3.500A) Processing helix chain 'D' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER D 193 " --> pdb=" O PRO D 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE D 194 " --> pdb=" O TYR D 191 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU D 195 " --> pdb=" O ASN D 192 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N THR D 196 " --> pdb=" O SER D 193 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR D 197 " --> pdb=" O ILE D 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR D 199 " --> pdb=" O THR D 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR D 200 " --> pdb=" O THR D 197 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU D 201 " --> pdb=" O HIS D 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU D 202 " --> pdb=" O THR D 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS D 203 " --> pdb=" O THR D 200 " (cutoff:3.500A) Processing helix chain 'D' and resid 212 through 221 Processing helix chain 'D' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG D 235 " --> pdb=" O THR D 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU D 236 " --> pdb=" O ASN D 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER D 247 " --> pdb=" O SER D 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU D 248 " --> pdb=" O ILE D 244 " (cutoff:3.500A) Processing helix chain 'D' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN D 264 " --> pdb=" O PHE D 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU D 265 " --> pdb=" O GLN D 262 " (cutoff:3.500A) Processing helix chain 'D' and resid 284 through 288 removed outlier: 4.133A pdb=" N TYR D 288 " --> pdb=" O ALA D 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 284 through 288' Processing helix chain 'D' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE D 302 " --> pdb=" O THR D 298 " (cutoff:3.500A) Processing helix chain 'D' and resid 304 through 306 No H-bonds generated for 'chain 'D' and resid 304 through 306' Processing helix chain 'D' and resid 313 through 315 No H-bonds generated for 'chain 'D' and resid 313 through 315' Processing helix chain 'D' and resid 333 through 343 Processing helix chain 'D' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU D 392 " --> pdb=" O ALA D 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG D 396 " --> pdb=" O ALA D 393 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS D 400 " --> pdb=" O LEU D 397 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR D 405 " --> pdb=" O ASP D 402 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA D 406 " --> pdb=" O LEU D 403 " (cutoff:3.500A) Processing helix chain 'D' and resid 411 through 417 Processing helix chain 'D' and resid 421 through 441 Processing helix chain 'M' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP M 26 " --> pdb=" O GLU M 22 " (cutoff:3.500A) Processing helix chain 'M' and resid 47 through 49 No H-bonds generated for 'chain 'M' and resid 47 through 49' Processing helix chain 'M' and resid 55 through 57 No H-bonds generated for 'chain 'M' and resid 55 through 57' Processing helix chain 'M' and resid 70 through 77 Processing helix chain 'M' and resid 82 through 84 No H-bonds generated for 'chain 'M' and resid 82 through 84' Processing helix chain 'M' and resid 87 through 89 No H-bonds generated for 'chain 'M' and resid 87 through 89' Processing helix chain 'M' and resid 101 through 106 Processing helix chain 'M' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU M 112 " --> pdb=" O GLU M 108 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASP M 114 " --> pdb=" O ALA M 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER M 115 " --> pdb=" O GLU M 111 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP M 118 " --> pdb=" O ASP M 114 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL M 119 " --> pdb=" O SER M 115 " (cutoff:3.500A) Processing helix chain 'M' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY M 148 " --> pdb=" O GLY M 144 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR M 149 " --> pdb=" O SER M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN M 191 " --> pdb=" O LEU M 187 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU M 194 " --> pdb=" O HIS M 190 " (cutoff:3.500A) Processing helix chain 'M' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS M 211 " --> pdb=" O LEU M 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 222 through 236 Processing helix chain 'M' and resid 239 through 241 No H-bonds generated for 'chain 'M' and resid 239 through 241' Processing helix chain 'M' and resid 250 through 254 Processing helix chain 'M' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN M 292 " --> pdb=" O GLU M 288 " (cutoff:3.500A) Processing helix chain 'M' and resid 305 through 307 No H-bonds generated for 'chain 'M' and resid 305 through 307' Processing helix chain 'M' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN M 334 " --> pdb=" O MET M 330 " (cutoff:3.500A) Processing helix chain 'M' and resid 338 through 340 No H-bonds generated for 'chain 'M' and resid 338 through 340' Processing helix chain 'M' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN M 375 " --> pdb=" O THR M 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG M 380 " --> pdb=" O LEU M 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE M 381 " --> pdb=" O PHE M 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR M 386 " --> pdb=" O GLU M 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE M 389 " --> pdb=" O THR M 386 " (cutoff:3.500A) Processing helix chain 'M' and resid 396 through 401 removed outlier: 3.583A pdb=" N GLY M 400 " --> pdb=" O HIS M 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU M 401 " --> pdb=" O TRP M 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 396 through 401' Processing helix chain 'M' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR M 422 " --> pdb=" O LEU M 418 " (cutoff:3.500A) Processing helix chain 'V' and resid 20 through 25 Processing helix chain 'V' and resid 58 through 65 removed outlier: 3.946A pdb=" N ASP V 64 " --> pdb=" O GLN V 60 " (cutoff:3.500A) Processing helix chain 'V' and resid 68 through 75 Processing helix chain 'V' and resid 91 through 95 Processing helix chain 'V' and resid 107 through 121 Processing helix chain 'V' and resid 176 through 189 Processing helix chain 'V' and resid 238 through 241 No H-bonds generated for 'chain 'V' and resid 238 through 241' Processing helix chain 'V' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN V 253 " --> pdb=" O ASP V 249 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 279 No H-bonds generated for 'chain 'V' and resid 277 through 279' Processing helix chain 'V' and resid 281 through 285 removed outlier: 3.629A pdb=" N ILE V 285 " --> pdb=" O LYS V 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 281 through 285' Processing helix chain 'V' and resid 287 through 290 No H-bonds generated for 'chain 'V' and resid 287 through 290' Processing helix chain 'V' and resid 309 through 323 Processing helix chain 'E' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA E 19 " --> pdb=" O GLN E 15 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU E 22 " --> pdb=" O ASN E 18 " (cutoff:3.500A) Processing helix chain 'E' and resid 55 through 57 No H-bonds generated for 'chain 'E' and resid 55 through 57' Processing helix chain 'E' and resid 81 through 85 Processing helix chain 'E' and resid 117 through 119 No H-bonds generated for 'chain 'E' and resid 117 through 119' Processing helix chain 'E' and resid 121 through 134 removed outlier: 4.082A pdb=" N ASP E 126 " --> pdb=" O ASP E 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 150 through 166 removed outlier: 4.357A pdb=" N THR E 156 " --> pdb=" O GLY E 152 " (cutoff:3.500A) Processing helix chain 'E' and resid 188 through 203 removed outlier: 3.535A pdb=" N SER E 193 " --> pdb=" O PRO E 190 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE E 194 " --> pdb=" O TYR E 191 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU E 195 " --> pdb=" O ASN E 192 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR E 196 " --> pdb=" O SER E 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR E 197 " --> pdb=" O ILE E 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR E 199 " --> pdb=" O THR E 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR E 200 " --> pdb=" O THR E 197 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU E 201 " --> pdb=" O HIS E 198 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU E 202 " --> pdb=" O THR E 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS E 203 " --> pdb=" O THR E 200 " (cutoff:3.500A) Processing helix chain 'E' and resid 212 through 221 Processing helix chain 'E' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG E 235 " --> pdb=" O THR E 231 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LEU E 236 " --> pdb=" O ASN E 232 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER E 247 " --> pdb=" O SER E 243 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LEU E 248 " --> pdb=" O ILE E 244 " (cutoff:3.500A) Processing helix chain 'E' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN E 264 " --> pdb=" O PHE E 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU E 265 " --> pdb=" O GLN E 262 " (cutoff:3.500A) Processing helix chain 'E' and resid 284 through 288 removed outlier: 4.132A pdb=" N TYR E 288 " --> pdb=" O ALA E 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 284 through 288' Processing helix chain 'E' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE E 302 " --> pdb=" O THR E 298 " (cutoff:3.500A) Processing helix chain 'E' and resid 304 through 306 No H-bonds generated for 'chain 'E' and resid 304 through 306' Processing helix chain 'E' and resid 313 through 315 No H-bonds generated for 'chain 'E' and resid 313 through 315' Processing helix chain 'E' and resid 333 through 343 Processing helix chain 'E' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU E 392 " --> pdb=" O ALA E 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG E 396 " --> pdb=" O ALA E 393 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS E 400 " --> pdb=" O LEU E 397 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR E 405 " --> pdb=" O ASP E 402 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA E 406 " --> pdb=" O LEU E 403 " (cutoff:3.500A) Processing helix chain 'E' and resid 411 through 417 Processing helix chain 'E' and resid 421 through 441 Processing helix chain 'N' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP N 26 " --> pdb=" O GLU N 22 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 49 No H-bonds generated for 'chain 'N' and resid 47 through 49' Processing helix chain 'N' and resid 55 through 57 No H-bonds generated for 'chain 'N' and resid 55 through 57' Processing helix chain 'N' and resid 70 through 77 Processing helix chain 'N' and resid 82 through 84 No H-bonds generated for 'chain 'N' and resid 82 through 84' Processing helix chain 'N' and resid 87 through 89 No H-bonds generated for 'chain 'N' and resid 87 through 89' Processing helix chain 'N' and resid 101 through 106 Processing helix chain 'N' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU N 112 " --> pdb=" O GLU N 108 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP N 114 " --> pdb=" O ALA N 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER N 115 " --> pdb=" O GLU N 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP N 118 " --> pdb=" O ASP N 114 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL N 119 " --> pdb=" O SER N 115 " (cutoff:3.500A) Processing helix chain 'N' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY N 148 " --> pdb=" O GLY N 144 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR N 149 " --> pdb=" O SER N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN N 191 " --> pdb=" O LEU N 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU N 194 " --> pdb=" O HIS N 190 " (cutoff:3.500A) Processing helix chain 'N' and resid 204 through 213 removed outlier: 3.609A pdb=" N CYS N 211 " --> pdb=" O LEU N 207 " (cutoff:3.500A) Processing helix chain 'N' and resid 222 through 236 Processing helix chain 'N' and resid 239 through 241 No H-bonds generated for 'chain 'N' and resid 239 through 241' Processing helix chain 'N' and resid 250 through 254 Processing helix chain 'N' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN N 292 " --> pdb=" O GLU N 288 " (cutoff:3.500A) Processing helix chain 'N' and resid 305 through 307 No H-bonds generated for 'chain 'N' and resid 305 through 307' Processing helix chain 'N' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN N 334 " --> pdb=" O MET N 330 " (cutoff:3.500A) Processing helix chain 'N' and resid 338 through 340 No H-bonds generated for 'chain 'N' and resid 338 through 340' Processing helix chain 'N' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN N 375 " --> pdb=" O THR N 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG N 380 " --> pdb=" O LEU N 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE N 381 " --> pdb=" O PHE N 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR N 386 " --> pdb=" O GLU N 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE N 389 " --> pdb=" O THR N 386 " (cutoff:3.500A) Processing helix chain 'N' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY N 400 " --> pdb=" O HIS N 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU N 401 " --> pdb=" O TRP N 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 396 through 401' Processing helix chain 'N' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR N 422 " --> pdb=" O LEU N 418 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 25 Processing helix chain 'W' and resid 58 through 65 removed outlier: 3.946A pdb=" N ASP W 64 " --> pdb=" O GLN W 60 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 75 Processing helix chain 'W' and resid 91 through 95 Processing helix chain 'W' and resid 107 through 121 Processing helix chain 'W' and resid 176 through 189 Processing helix chain 'W' and resid 238 through 241 No H-bonds generated for 'chain 'W' and resid 238 through 241' Processing helix chain 'W' and resid 246 through 269 removed outlier: 3.816A pdb=" N ASN W 253 " --> pdb=" O ASP W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 277 through 279 No H-bonds generated for 'chain 'W' and resid 277 through 279' Processing helix chain 'W' and resid 281 through 285 removed outlier: 3.627A pdb=" N ILE W 285 " --> pdb=" O LYS W 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 281 through 285' Processing helix chain 'W' and resid 287 through 290 No H-bonds generated for 'chain 'W' and resid 287 through 290' Processing helix chain 'W' and resid 309 through 323 Processing helix chain 'F' and resid 10 through 27 removed outlier: 3.833A pdb=" N ALA F 19 " --> pdb=" O GLN F 15 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU F 22 " --> pdb=" O ASN F 18 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 57 No H-bonds generated for 'chain 'F' and resid 55 through 57' Processing helix chain 'F' and resid 81 through 85 Processing helix chain 'F' and resid 117 through 119 No H-bonds generated for 'chain 'F' and resid 117 through 119' Processing helix chain 'F' and resid 121 through 134 removed outlier: 4.083A pdb=" N ASP F 126 " --> pdb=" O ASP F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 150 through 166 removed outlier: 4.357A pdb=" N THR F 156 " --> pdb=" O GLY F 152 " (cutoff:3.500A) Processing helix chain 'F' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER F 193 " --> pdb=" O PRO F 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE F 194 " --> pdb=" O TYR F 191 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU F 195 " --> pdb=" O ASN F 192 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR F 196 " --> pdb=" O SER F 193 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR F 197 " --> pdb=" O ILE F 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR F 199 " --> pdb=" O THR F 196 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR F 200 " --> pdb=" O THR F 197 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU F 201 " --> pdb=" O HIS F 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU F 202 " --> pdb=" O THR F 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS F 203 " --> pdb=" O THR F 200 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 221 Processing helix chain 'F' and resid 230 through 249 removed outlier: 3.620A pdb=" N ARG F 235 " --> pdb=" O THR F 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU F 236 " --> pdb=" O ASN F 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER F 247 " --> pdb=" O SER F 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU F 248 " --> pdb=" O ILE F 244 " (cutoff:3.500A) Processing helix chain 'F' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN F 264 " --> pdb=" O PHE F 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU F 265 " --> pdb=" O GLN F 262 " (cutoff:3.500A) Processing helix chain 'F' and resid 284 through 288 removed outlier: 4.133A pdb=" N TYR F 288 " --> pdb=" O ALA F 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 284 through 288' Processing helix chain 'F' and resid 294 through 302 removed outlier: 3.681A pdb=" N PHE F 302 " --> pdb=" O THR F 298 " (cutoff:3.500A) Processing helix chain 'F' and resid 304 through 306 No H-bonds generated for 'chain 'F' and resid 304 through 306' Processing helix chain 'F' and resid 313 through 315 No H-bonds generated for 'chain 'F' and resid 313 through 315' Processing helix chain 'F' and resid 333 through 343 Processing helix chain 'F' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU F 392 " --> pdb=" O ALA F 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG F 396 " --> pdb=" O ALA F 393 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS F 400 " --> pdb=" O LEU F 397 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR F 405 " --> pdb=" O ASP F 402 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA F 406 " --> pdb=" O LEU F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 411 through 417 Processing helix chain 'F' and resid 421 through 441 Processing helix chain 'O' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP O 26 " --> pdb=" O GLU O 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 47 through 49 No H-bonds generated for 'chain 'O' and resid 47 through 49' Processing helix chain 'O' and resid 55 through 57 No H-bonds generated for 'chain 'O' and resid 55 through 57' Processing helix chain 'O' and resid 70 through 77 Processing helix chain 'O' and resid 82 through 84 No H-bonds generated for 'chain 'O' and resid 82 through 84' Processing helix chain 'O' and resid 87 through 89 No H-bonds generated for 'chain 'O' and resid 87 through 89' Processing helix chain 'O' and resid 101 through 106 Processing helix chain 'O' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU O 112 " --> pdb=" O GLU O 108 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASP O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER O 115 " --> pdb=" O GLU O 111 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP O 118 " --> pdb=" O ASP O 114 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL O 119 " --> pdb=" O SER O 115 " (cutoff:3.500A) Processing helix chain 'O' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY O 148 " --> pdb=" O GLY O 144 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR O 149 " --> pdb=" O SER O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN O 191 " --> pdb=" O LEU O 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU O 194 " --> pdb=" O HIS O 190 " (cutoff:3.500A) Processing helix chain 'O' and resid 204 through 213 removed outlier: 3.611A pdb=" N CYS O 211 " --> pdb=" O LEU O 207 " (cutoff:3.500A) Processing helix chain 'O' and resid 222 through 236 Processing helix chain 'O' and resid 239 through 241 No H-bonds generated for 'chain 'O' and resid 239 through 241' Processing helix chain 'O' and resid 250 through 254 Processing helix chain 'O' and resid 286 through 293 removed outlier: 3.507A pdb=" N GLN O 292 " --> pdb=" O GLU O 288 " (cutoff:3.500A) Processing helix chain 'O' and resid 305 through 307 No H-bonds generated for 'chain 'O' and resid 305 through 307' Processing helix chain 'O' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN O 334 " --> pdb=" O MET O 330 " (cutoff:3.500A) Processing helix chain 'O' and resid 338 through 340 No H-bonds generated for 'chain 'O' and resid 338 through 340' Processing helix chain 'O' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN O 375 " --> pdb=" O THR O 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG O 380 " --> pdb=" O LEU O 377 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE O 381 " --> pdb=" O PHE O 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR O 386 " --> pdb=" O GLU O 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE O 389 " --> pdb=" O THR O 386 " (cutoff:3.500A) Processing helix chain 'O' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY O 400 " --> pdb=" O HIS O 396 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLU O 401 " --> pdb=" O TRP O 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 396 through 401' Processing helix chain 'O' and resid 405 through 424 removed outlier: 3.635A pdb=" N TYR O 422 " --> pdb=" O LEU O 418 " (cutoff:3.500A) Processing helix chain 'X' and resid 20 through 25 Processing helix chain 'X' and resid 58 through 65 removed outlier: 3.945A pdb=" N ASP X 64 " --> pdb=" O GLN X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 68 through 75 Processing helix chain 'X' and resid 91 through 95 Processing helix chain 'X' and resid 107 through 121 Processing helix chain 'X' and resid 176 through 189 Processing helix chain 'X' and resid 238 through 241 No H-bonds generated for 'chain 'X' and resid 238 through 241' Processing helix chain 'X' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN X 253 " --> pdb=" O ASP X 249 " (cutoff:3.500A) Processing helix chain 'X' and resid 277 through 279 No H-bonds generated for 'chain 'X' and resid 277 through 279' Processing helix chain 'X' and resid 281 through 285 removed outlier: 3.628A pdb=" N ILE X 285 " --> pdb=" O LYS X 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 281 through 285' Processing helix chain 'X' and resid 287 through 290 No H-bonds generated for 'chain 'X' and resid 287 through 290' Processing helix chain 'X' and resid 309 through 323 Processing helix chain 'G' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA G 19 " --> pdb=" O GLN G 15 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU G 22 " --> pdb=" O ASN G 18 " (cutoff:3.500A) Processing helix chain 'G' and resid 55 through 57 No H-bonds generated for 'chain 'G' and resid 55 through 57' Processing helix chain 'G' and resid 81 through 85 Processing helix chain 'G' and resid 117 through 119 No H-bonds generated for 'chain 'G' and resid 117 through 119' Processing helix chain 'G' and resid 121 through 134 removed outlier: 4.082A pdb=" N ASP G 126 " --> pdb=" O ASP G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 150 through 166 removed outlier: 4.358A pdb=" N THR G 156 " --> pdb=" O GLY G 152 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 203 removed outlier: 3.536A pdb=" N SER G 193 " --> pdb=" O PRO G 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE G 194 " --> pdb=" O TYR G 191 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU G 195 " --> pdb=" O ASN G 192 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR G 196 " --> pdb=" O SER G 193 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N THR G 197 " --> pdb=" O ILE G 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR G 199 " --> pdb=" O THR G 196 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR G 200 " --> pdb=" O THR G 197 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU G 201 " --> pdb=" O HIS G 198 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU G 202 " --> pdb=" O THR G 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS G 203 " --> pdb=" O THR G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 221 Processing helix chain 'G' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG G 235 " --> pdb=" O THR G 231 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU G 236 " --> pdb=" O ASN G 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER G 247 " --> pdb=" O SER G 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU G 248 " --> pdb=" O ILE G 244 " (cutoff:3.500A) Processing helix chain 'G' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN G 264 " --> pdb=" O PHE G 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU G 265 " --> pdb=" O GLN G 262 " (cutoff:3.500A) Processing helix chain 'G' and resid 284 through 288 removed outlier: 4.133A pdb=" N TYR G 288 " --> pdb=" O ALA G 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 284 through 288' Processing helix chain 'G' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE G 302 " --> pdb=" O THR G 298 " (cutoff:3.500A) Processing helix chain 'G' and resid 304 through 306 No H-bonds generated for 'chain 'G' and resid 304 through 306' Processing helix chain 'G' and resid 313 through 315 No H-bonds generated for 'chain 'G' and resid 313 through 315' Processing helix chain 'G' and resid 333 through 343 Processing helix chain 'G' and resid 389 through 406 removed outlier: 3.502A pdb=" N GLU G 392 " --> pdb=" O ALA G 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG G 396 " --> pdb=" O ALA G 393 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS G 400 " --> pdb=" O LEU G 397 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR G 405 " --> pdb=" O ASP G 402 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA G 406 " --> pdb=" O LEU G 403 " (cutoff:3.500A) Processing helix chain 'G' and resid 411 through 417 Processing helix chain 'G' and resid 421 through 441 Processing helix chain 'P' and resid 10 through 27 removed outlier: 3.533A pdb=" N ASP P 26 " --> pdb=" O GLU P 22 " (cutoff:3.500A) Processing helix chain 'P' and resid 47 through 49 No H-bonds generated for 'chain 'P' and resid 47 through 49' Processing helix chain 'P' and resid 55 through 57 No H-bonds generated for 'chain 'P' and resid 55 through 57' Processing helix chain 'P' and resid 70 through 77 Processing helix chain 'P' and resid 82 through 84 No H-bonds generated for 'chain 'P' and resid 82 through 84' Processing helix chain 'P' and resid 87 through 89 No H-bonds generated for 'chain 'P' and resid 87 through 89' Processing helix chain 'P' and resid 101 through 106 Processing helix chain 'P' and resid 108 through 125 removed outlier: 3.906A pdb=" N LEU P 112 " --> pdb=" O GLU P 108 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP P 114 " --> pdb=" O ALA P 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER P 115 " --> pdb=" O GLU P 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP P 118 " --> pdb=" O ASP P 114 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL P 119 " --> pdb=" O SER P 115 " (cutoff:3.500A) Processing helix chain 'P' and resid 143 through 158 removed outlier: 3.593A pdb=" N GLY P 148 " --> pdb=" O GLY P 144 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR P 149 " --> pdb=" O SER P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 181 through 195 removed outlier: 3.906A pdb=" N GLN P 191 " --> pdb=" O LEU P 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU P 194 " --> pdb=" O HIS P 190 " (cutoff:3.500A) Processing helix chain 'P' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS P 211 " --> pdb=" O LEU P 207 " (cutoff:3.500A) Processing helix chain 'P' and resid 222 through 236 Processing helix chain 'P' and resid 239 through 241 No H-bonds generated for 'chain 'P' and resid 239 through 241' Processing helix chain 'P' and resid 250 through 254 Processing helix chain 'P' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN P 292 " --> pdb=" O GLU P 288 " (cutoff:3.500A) Processing helix chain 'P' and resid 305 through 307 No H-bonds generated for 'chain 'P' and resid 305 through 307' Processing helix chain 'P' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN P 334 " --> pdb=" O MET P 330 " (cutoff:3.500A) Processing helix chain 'P' and resid 338 through 340 No H-bonds generated for 'chain 'P' and resid 338 through 340' Processing helix chain 'P' and resid 372 through 389 removed outlier: 3.507A pdb=" N GLN P 375 " --> pdb=" O THR P 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG P 380 " --> pdb=" O LEU P 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE P 381 " --> pdb=" O PHE P 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR P 386 " --> pdb=" O GLU P 383 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N PHE P 389 " --> pdb=" O THR P 386 " (cutoff:3.500A) Processing helix chain 'P' and resid 396 through 401 removed outlier: 3.582A pdb=" N GLY P 400 " --> pdb=" O HIS P 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU P 401 " --> pdb=" O TRP P 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 396 through 401' Processing helix chain 'P' and resid 405 through 424 removed outlier: 3.634A pdb=" N TYR P 422 " --> pdb=" O LEU P 418 " (cutoff:3.500A) Processing helix chain 'Z' and resid 20 through 25 Processing helix chain 'Z' and resid 58 through 65 removed outlier: 3.946A pdb=" N ASP Z 64 " --> pdb=" O GLN Z 60 " (cutoff:3.500A) Processing helix chain 'Z' and resid 68 through 75 Processing helix chain 'Z' and resid 91 through 95 Processing helix chain 'Z' and resid 107 through 121 Processing helix chain 'Z' and resid 176 through 189 Processing helix chain 'Z' and resid 238 through 241 No H-bonds generated for 'chain 'Z' and resid 238 through 241' Processing helix chain 'Z' and resid 246 through 269 removed outlier: 3.815A pdb=" N ASN Z 253 " --> pdb=" O ASP Z 249 " (cutoff:3.500A) Processing helix chain 'Z' and resid 277 through 279 No H-bonds generated for 'chain 'Z' and resid 277 through 279' Processing helix chain 'Z' and resid 281 through 285 removed outlier: 3.627A pdb=" N ILE Z 285 " --> pdb=" O LYS Z 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 281 through 285' Processing helix chain 'Z' and resid 287 through 290 No H-bonds generated for 'chain 'Z' and resid 287 through 290' Processing helix chain 'Z' and resid 309 through 323 Processing helix chain 'H' and resid 10 through 27 removed outlier: 3.834A pdb=" N ALA H 19 " --> pdb=" O GLN H 15 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU H 22 " --> pdb=" O ASN H 18 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 57 No H-bonds generated for 'chain 'H' and resid 55 through 57' Processing helix chain 'H' and resid 81 through 85 Processing helix chain 'H' and resid 117 through 119 No H-bonds generated for 'chain 'H' and resid 117 through 119' Processing helix chain 'H' and resid 121 through 134 removed outlier: 4.083A pdb=" N ASP H 126 " --> pdb=" O ASP H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 4.358A pdb=" N THR H 156 " --> pdb=" O GLY H 152 " (cutoff:3.500A) Processing helix chain 'H' and resid 188 through 203 removed outlier: 3.535A pdb=" N SER H 193 " --> pdb=" O PRO H 190 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE H 194 " --> pdb=" O TYR H 191 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU H 195 " --> pdb=" O ASN H 192 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR H 196 " --> pdb=" O SER H 193 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N THR H 197 " --> pdb=" O ILE H 194 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR H 199 " --> pdb=" O THR H 196 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR H 200 " --> pdb=" O THR H 197 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU H 201 " --> pdb=" O HIS H 198 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU H 202 " --> pdb=" O THR H 199 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS H 203 " --> pdb=" O THR H 200 " (cutoff:3.500A) Processing helix chain 'H' and resid 212 through 221 Processing helix chain 'H' and resid 230 through 249 removed outlier: 3.621A pdb=" N ARG H 235 " --> pdb=" O THR H 231 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LEU H 236 " --> pdb=" O ASN H 232 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER H 247 " --> pdb=" O SER H 243 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEU H 248 " --> pdb=" O ILE H 244 " (cutoff:3.500A) Processing helix chain 'H' and resid 258 through 265 removed outlier: 3.891A pdb=" N ASN H 264 " --> pdb=" O PHE H 261 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU H 265 " --> pdb=" O GLN H 262 " (cutoff:3.500A) Processing helix chain 'H' and resid 284 through 288 removed outlier: 4.132A pdb=" N TYR H 288 " --> pdb=" O ALA H 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 284 through 288' Processing helix chain 'H' and resid 294 through 302 removed outlier: 3.682A pdb=" N PHE H 302 " --> pdb=" O THR H 298 " (cutoff:3.500A) Processing helix chain 'H' and resid 304 through 306 No H-bonds generated for 'chain 'H' and resid 304 through 306' Processing helix chain 'H' and resid 313 through 315 No H-bonds generated for 'chain 'H' and resid 313 through 315' Processing helix chain 'H' and resid 333 through 343 Processing helix chain 'H' and resid 389 through 406 removed outlier: 3.503A pdb=" N GLU H 392 " --> pdb=" O ALA H 389 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG H 396 " --> pdb=" O ALA H 393 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS H 400 " --> pdb=" O LEU H 397 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR H 405 " --> pdb=" O ASP H 402 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA H 406 " --> pdb=" O LEU H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 411 through 417 Processing helix chain 'H' and resid 421 through 441 Processing helix chain 'R' and resid 10 through 27 removed outlier: 3.534A pdb=" N ASP R 26 " --> pdb=" O GLU R 22 " (cutoff:3.500A) Processing helix chain 'R' and resid 47 through 49 No H-bonds generated for 'chain 'R' and resid 47 through 49' Processing helix chain 'R' and resid 55 through 57 No H-bonds generated for 'chain 'R' and resid 55 through 57' Processing helix chain 'R' and resid 70 through 77 Processing helix chain 'R' and resid 82 through 84 No H-bonds generated for 'chain 'R' and resid 82 through 84' Processing helix chain 'R' and resid 87 through 89 No H-bonds generated for 'chain 'R' and resid 87 through 89' Processing helix chain 'R' and resid 101 through 106 Processing helix chain 'R' and resid 108 through 125 removed outlier: 3.905A pdb=" N LEU R 112 " --> pdb=" O GLU R 108 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP R 114 " --> pdb=" O ALA R 110 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER R 115 " --> pdb=" O GLU R 111 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP R 118 " --> pdb=" O ASP R 114 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL R 119 " --> pdb=" O SER R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 143 through 158 removed outlier: 3.592A pdb=" N GLY R 148 " --> pdb=" O GLY R 144 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR R 149 " --> pdb=" O SER R 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 181 through 195 removed outlier: 3.907A pdb=" N GLN R 191 " --> pdb=" O LEU R 187 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLU R 194 " --> pdb=" O HIS R 190 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 213 removed outlier: 3.610A pdb=" N CYS R 211 " --> pdb=" O LEU R 207 " (cutoff:3.500A) Processing helix chain 'R' and resid 222 through 236 Processing helix chain 'R' and resid 239 through 241 No H-bonds generated for 'chain 'R' and resid 239 through 241' Processing helix chain 'R' and resid 250 through 254 Processing helix chain 'R' and resid 286 through 293 removed outlier: 3.508A pdb=" N GLN R 292 " --> pdb=" O GLU R 288 " (cutoff:3.500A) Processing helix chain 'R' and resid 305 through 307 No H-bonds generated for 'chain 'R' and resid 305 through 307' Processing helix chain 'R' and resid 323 through 335 removed outlier: 4.188A pdb=" N GLN R 334 " --> pdb=" O MET R 330 " (cutoff:3.500A) Processing helix chain 'R' and resid 338 through 340 No H-bonds generated for 'chain 'R' and resid 338 through 340' Processing helix chain 'R' and resid 372 through 389 removed outlier: 3.506A pdb=" N GLN R 375 " --> pdb=" O THR R 372 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG R 380 " --> pdb=" O LEU R 377 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE R 381 " --> pdb=" O PHE R 378 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR R 386 " --> pdb=" O GLU R 383 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE R 389 " --> pdb=" O THR R 386 " (cutoff:3.500A) Processing helix chain 'R' and resid 396 through 401 removed outlier: 3.581A pdb=" N GLY R 400 " --> pdb=" O HIS R 396 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU R 401 " --> pdb=" O TRP R 397 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 396 through 401' Processing helix chain 'R' and resid 405 through 424 removed outlier: 3.633A pdb=" N TYR R 422 " --> pdb=" O LEU R 418 " (cutoff:3.500A) Processing helix chain 'a' and resid 20 through 25 Processing helix chain 'a' and resid 58 through 65 removed outlier: 3.945A pdb=" N ASP a 64 " --> pdb=" O GLN a 60 " (cutoff:3.500A) Processing helix chain 'a' and resid 68 through 75 Processing helix chain 'a' and resid 91 through 95 Processing helix chain 'a' and resid 107 through 121 Processing helix chain 'a' and resid 176 through 189 Processing helix chain 'a' and resid 238 through 241 No H-bonds generated for 'chain 'a' and resid 238 through 241' Processing helix chain 'a' and resid 246 through 269 removed outlier: 3.816A pdb=" N ASN a 253 " --> pdb=" O ASP a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 277 through 279 No H-bonds generated for 'chain 'a' and resid 277 through 279' Processing helix chain 'a' and resid 281 through 285 removed outlier: 3.628A pdb=" N ILE a 285 " --> pdb=" O LYS a 281 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 281 through 285' Processing helix chain 'a' and resid 287 through 290 No H-bonds generated for 'chain 'a' and resid 287 through 290' Processing helix chain 'a' and resid 309 through 323 Processing sheet with id= A, first strand: chain 'I' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE I 99 " --> pdb=" O ALA I 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE I 73 " --> pdb=" O ILE I 99 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N VAL I 72 " --> pdb=" O CYS I 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER I 6 " --> pdb=" O VAL I 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL I 74 " --> pdb=" O SER I 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS I 8 " --> pdb=" O VAL I 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE I 5 " --> pdb=" O GLN I 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE I 141 " --> pdb=" O ILE I 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE I 7 " --> pdb=" O PHE I 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL I 143 " --> pdb=" O ILE I 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL I 9 " --> pdb=" O VAL I 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER I 171 " --> pdb=" O PHE I 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL I 143 " --> pdb=" O SER I 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU I 173 " --> pdb=" O VAL I 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS I 206 " --> pdb=" O GLU I 174 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N SER I 176 " --> pdb=" O CYS I 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE I 208 " --> pdb=" O SER I 176 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'I' and resid 59 through 61 Processing sheet with id= C, first strand: chain 'I' and resid 274 through 279 removed outlier: 3.653A pdb=" N ALA I 380 " --> pdb=" O ARG I 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU I 324 " --> pdb=" O CYS I 382 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LYS I 358 " --> pdb=" O LEU I 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR I 325 " --> pdb=" O LYS I 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY I 360 " --> pdb=" O TYR I 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY I 327 " --> pdb=" O GLY I 360 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'Q' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE Q 64 " --> pdb=" O ILE Q 4 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N HIS Q 6 " --> pdb=" O ILE Q 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL Q 5 " --> pdb=" O GLN Q 131 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N PHE Q 133 " --> pdb=" O VAL Q 5 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE Q 7 " --> pdb=" O PHE Q 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU Q 135 " --> pdb=" O ILE Q 7 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE Q 163 " --> pdb=" O PHE Q 133 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N LEU Q 135 " --> pdb=" O ILE Q 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN Q 165 " --> pdb=" O LEU Q 135 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N HIS Q 137 " --> pdb=" O ASN Q 165 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N PHE Q 167 " --> pdb=" O HIS Q 137 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'Q' and resid 51 through 54 Processing sheet with id= F, first strand: chain 'Q' and resid 269 through 271 removed outlier: 3.807A pdb=" N THR Q 312 " --> pdb=" O ASN Q 370 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'Y' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE Y 82 " --> pdb=" O THR Y 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL Y 299 " --> pdb=" O PHE Y 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA Y 83 " --> pdb=" O VAL Y 230 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'Y' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS Y 32 " --> pdb=" O VAL Y 40 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR Y 38 " --> pdb=" O GLN Y 34 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'Y' and resid 155 through 157 Processing sheet with id= J, first strand: chain 'A' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE A 99 " --> pdb=" O ALA A 71 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N PHE A 73 " --> pdb=" O ILE A 99 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N VAL A 72 " --> pdb=" O CYS A 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER A 6 " --> pdb=" O VAL A 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL A 74 " --> pdb=" O SER A 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS A 8 " --> pdb=" O VAL A 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE A 5 " --> pdb=" O GLN A 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE A 141 " --> pdb=" O ILE A 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE A 7 " --> pdb=" O PHE A 141 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N VAL A 143 " --> pdb=" O ILE A 7 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N VAL A 9 " --> pdb=" O VAL A 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER A 171 " --> pdb=" O PHE A 141 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL A 143 " --> pdb=" O SER A 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU A 173 " --> pdb=" O VAL A 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS A 206 " --> pdb=" O GLU A 174 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N SER A 176 " --> pdb=" O CYS A 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE A 208 " --> pdb=" O SER A 176 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'A' and resid 59 through 61 Processing sheet with id= L, first strand: chain 'A' and resid 274 through 279 removed outlier: 3.654A pdb=" N ALA A 380 " --> pdb=" O ARG A 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU A 324 " --> pdb=" O CYS A 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS A 358 " --> pdb=" O LEU A 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR A 325 " --> pdb=" O LYS A 358 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N GLY A 360 " --> pdb=" O TYR A 325 " (cutoff:3.500A) removed outlier: 7.726A pdb=" N GLY A 327 " --> pdb=" O GLY A 360 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'J' and resid 63 through 65 removed outlier: 8.536A pdb=" N ILE J 64 " --> pdb=" O ILE J 4 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N HIS J 6 " --> pdb=" O ILE J 64 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N VAL J 5 " --> pdb=" O GLN J 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE J 133 " --> pdb=" O VAL J 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE J 7 " --> pdb=" O PHE J 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU J 135 " --> pdb=" O ILE J 7 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE J 163 " --> pdb=" O PHE J 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU J 135 " --> pdb=" O ILE J 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN J 165 " --> pdb=" O LEU J 135 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N HIS J 137 " --> pdb=" O ASN J 165 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N PHE J 167 " --> pdb=" O HIS J 137 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'J' and resid 51 through 54 Processing sheet with id= O, first strand: chain 'J' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR J 312 " --> pdb=" O ASN J 370 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'S' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE S 82 " --> pdb=" O THR S 297 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL S 299 " --> pdb=" O PHE S 82 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA S 83 " --> pdb=" O VAL S 230 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'S' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS S 32 " --> pdb=" O VAL S 40 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR S 38 " --> pdb=" O GLN S 34 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'S' and resid 155 through 157 Processing sheet with id= S, first strand: chain 'B' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE B 99 " --> pdb=" O ALA B 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE B 73 " --> pdb=" O ILE B 99 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N VAL B 72 " --> pdb=" O CYS B 4 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER B 6 " --> pdb=" O VAL B 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL B 74 " --> pdb=" O SER B 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS B 8 " --> pdb=" O VAL B 74 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N ILE B 5 " --> pdb=" O GLN B 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE B 141 " --> pdb=" O ILE B 5 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ILE B 7 " --> pdb=" O PHE B 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL B 143 " --> pdb=" O ILE B 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL B 9 " --> pdb=" O VAL B 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER B 171 " --> pdb=" O PHE B 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL B 143 " --> pdb=" O SER B 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU B 173 " --> pdb=" O VAL B 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS B 206 " --> pdb=" O GLU B 174 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N SER B 176 " --> pdb=" O CYS B 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE B 208 " --> pdb=" O SER B 176 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'B' and resid 59 through 61 Processing sheet with id= U, first strand: chain 'B' and resid 274 through 279 removed outlier: 3.654A pdb=" N ALA B 380 " --> pdb=" O ARG B 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B 324 " --> pdb=" O CYS B 382 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LYS B 358 " --> pdb=" O LEU B 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR B 325 " --> pdb=" O LYS B 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY B 360 " --> pdb=" O TYR B 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY B 327 " --> pdb=" O GLY B 360 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'K' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE K 64 " --> pdb=" O ILE K 4 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N HIS K 6 " --> pdb=" O ILE K 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL K 5 " --> pdb=" O GLN K 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE K 133 " --> pdb=" O VAL K 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE K 7 " --> pdb=" O PHE K 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU K 135 " --> pdb=" O ILE K 7 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE K 163 " --> pdb=" O PHE K 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU K 135 " --> pdb=" O ILE K 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN K 165 " --> pdb=" O LEU K 135 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N HIS K 137 " --> pdb=" O ASN K 165 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N PHE K 167 " --> pdb=" O HIS K 137 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'K' and resid 51 through 54 Processing sheet with id= X, first strand: chain 'K' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR K 312 " --> pdb=" O ASN K 370 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'T' and resid 10 through 15 removed outlier: 4.138A pdb=" N PHE T 82 " --> pdb=" O THR T 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL T 299 " --> pdb=" O PHE T 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA T 83 " --> pdb=" O VAL T 230 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'T' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS T 32 " --> pdb=" O VAL T 40 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR T 38 " --> pdb=" O GLN T 34 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'T' and resid 155 through 157 Processing sheet with id= AB, first strand: chain 'C' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE C 99 " --> pdb=" O ALA C 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE C 73 " --> pdb=" O ILE C 99 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N VAL C 72 " --> pdb=" O CYS C 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER C 6 " --> pdb=" O VAL C 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL C 74 " --> pdb=" O SER C 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS C 8 " --> pdb=" O VAL C 74 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N ILE C 5 " --> pdb=" O GLN C 139 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N PHE C 141 " --> pdb=" O ILE C 5 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ILE C 7 " --> pdb=" O PHE C 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL C 143 " --> pdb=" O ILE C 7 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N VAL C 9 " --> pdb=" O VAL C 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER C 171 " --> pdb=" O PHE C 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL C 143 " --> pdb=" O SER C 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU C 173 " --> pdb=" O VAL C 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS C 206 " --> pdb=" O GLU C 174 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N SER C 176 " --> pdb=" O CYS C 206 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N PHE C 208 " --> pdb=" O SER C 176 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'C' and resid 59 through 61 Processing sheet with id= AD, first strand: chain 'C' and resid 274 through 279 removed outlier: 3.654A pdb=" N ALA C 380 " --> pdb=" O ARG C 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU C 324 " --> pdb=" O CYS C 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS C 358 " --> pdb=" O LEU C 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR C 325 " --> pdb=" O LYS C 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY C 360 " --> pdb=" O TYR C 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY C 327 " --> pdb=" O GLY C 360 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'L' and resid 63 through 65 removed outlier: 8.536A pdb=" N ILE L 64 " --> pdb=" O ILE L 4 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N HIS L 6 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL L 5 " --> pdb=" O GLN L 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE L 133 " --> pdb=" O VAL L 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE L 7 " --> pdb=" O PHE L 133 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N LEU L 135 " --> pdb=" O ILE L 7 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE L 163 " --> pdb=" O PHE L 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU L 135 " --> pdb=" O ILE L 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN L 165 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N HIS L 137 " --> pdb=" O ASN L 165 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N PHE L 167 " --> pdb=" O HIS L 137 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'L' and resid 51 through 54 Processing sheet with id= AG, first strand: chain 'L' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR L 312 " --> pdb=" O ASN L 370 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'U' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE U 82 " --> pdb=" O THR U 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL U 299 " --> pdb=" O PHE U 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA U 83 " --> pdb=" O VAL U 230 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'U' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS U 32 " --> pdb=" O VAL U 40 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR U 38 " --> pdb=" O GLN U 34 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'U' and resid 155 through 157 Processing sheet with id= AK, first strand: chain 'D' and resid 98 through 100 removed outlier: 7.491A pdb=" N ILE D 99 " --> pdb=" O ALA D 71 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N PHE D 73 " --> pdb=" O ILE D 99 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N VAL D 72 " --> pdb=" O CYS D 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER D 6 " --> pdb=" O VAL D 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL D 74 " --> pdb=" O SER D 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS D 8 " --> pdb=" O VAL D 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE D 5 " --> pdb=" O GLN D 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE D 141 " --> pdb=" O ILE D 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE D 7 " --> pdb=" O PHE D 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL D 143 " --> pdb=" O ILE D 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL D 9 " --> pdb=" O VAL D 143 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N SER D 171 " --> pdb=" O PHE D 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL D 143 " --> pdb=" O SER D 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU D 173 " --> pdb=" O VAL D 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS D 206 " --> pdb=" O GLU D 174 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N SER D 176 " --> pdb=" O CYS D 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE D 208 " --> pdb=" O SER D 176 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'D' and resid 59 through 61 Processing sheet with id= AM, first strand: chain 'D' and resid 274 through 279 removed outlier: 3.653A pdb=" N ALA D 380 " --> pdb=" O ARG D 326 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU D 324 " --> pdb=" O CYS D 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS D 358 " --> pdb=" O LEU D 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR D 325 " --> pdb=" O LYS D 358 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N GLY D 360 " --> pdb=" O TYR D 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY D 327 " --> pdb=" O GLY D 360 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'M' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE M 64 " --> pdb=" O ILE M 4 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N HIS M 6 " --> pdb=" O ILE M 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL M 5 " --> pdb=" O GLN M 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE M 133 " --> pdb=" O VAL M 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE M 7 " --> pdb=" O PHE M 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU M 135 " --> pdb=" O ILE M 7 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ILE M 163 " --> pdb=" O PHE M 133 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N LEU M 135 " --> pdb=" O ILE M 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN M 165 " --> pdb=" O LEU M 135 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N HIS M 137 " --> pdb=" O ASN M 165 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N PHE M 167 " --> pdb=" O HIS M 137 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'M' and resid 51 through 54 Processing sheet with id= AP, first strand: chain 'M' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR M 312 " --> pdb=" O ASN M 370 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'V' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE V 82 " --> pdb=" O THR V 297 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL V 299 " --> pdb=" O PHE V 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA V 83 " --> pdb=" O VAL V 230 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'V' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS V 32 " --> pdb=" O VAL V 40 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR V 38 " --> pdb=" O GLN V 34 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'V' and resid 155 through 157 Processing sheet with id= AT, first strand: chain 'E' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE E 99 " --> pdb=" O ALA E 71 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N PHE E 73 " --> pdb=" O ILE E 99 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N VAL E 72 " --> pdb=" O CYS E 4 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER E 6 " --> pdb=" O VAL E 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL E 74 " --> pdb=" O SER E 6 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N HIS E 8 " --> pdb=" O VAL E 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE E 5 " --> pdb=" O GLN E 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE E 141 " --> pdb=" O ILE E 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE E 7 " --> pdb=" O PHE E 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL E 143 " --> pdb=" O ILE E 7 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N VAL E 9 " --> pdb=" O VAL E 143 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N SER E 171 " --> pdb=" O PHE E 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL E 143 " --> pdb=" O SER E 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU E 173 " --> pdb=" O VAL E 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS E 206 " --> pdb=" O GLU E 174 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N SER E 176 " --> pdb=" O CYS E 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE E 208 " --> pdb=" O SER E 176 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'E' and resid 59 through 61 Processing sheet with id= AV, first strand: chain 'E' and resid 274 through 279 removed outlier: 3.654A pdb=" N ALA E 380 " --> pdb=" O ARG E 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU E 324 " --> pdb=" O CYS E 382 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N LYS E 358 " --> pdb=" O LEU E 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR E 325 " --> pdb=" O LYS E 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY E 360 " --> pdb=" O TYR E 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY E 327 " --> pdb=" O GLY E 360 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'N' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE N 64 " --> pdb=" O ILE N 4 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N HIS N 6 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL N 5 " --> pdb=" O GLN N 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE N 133 " --> pdb=" O VAL N 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE N 7 " --> pdb=" O PHE N 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU N 135 " --> pdb=" O ILE N 7 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE N 163 " --> pdb=" O PHE N 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU N 135 " --> pdb=" O ILE N 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN N 165 " --> pdb=" O LEU N 135 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N HIS N 137 " --> pdb=" O ASN N 165 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N PHE N 167 " --> pdb=" O HIS N 137 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'N' and resid 51 through 54 Processing sheet with id= AY, first strand: chain 'N' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR N 312 " --> pdb=" O ASN N 370 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'W' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE W 82 " --> pdb=" O THR W 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL W 299 " --> pdb=" O PHE W 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA W 83 " --> pdb=" O VAL W 230 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'W' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS W 32 " --> pdb=" O VAL W 40 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N THR W 38 " --> pdb=" O GLN W 34 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'W' and resid 155 through 157 Processing sheet with id= BC, first strand: chain 'F' and resid 98 through 100 removed outlier: 7.491A pdb=" N ILE F 99 " --> pdb=" O ALA F 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE F 73 " --> pdb=" O ILE F 99 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N VAL F 72 " --> pdb=" O CYS F 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER F 6 " --> pdb=" O VAL F 72 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N VAL F 74 " --> pdb=" O SER F 6 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N HIS F 8 " --> pdb=" O VAL F 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE F 5 " --> pdb=" O GLN F 139 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N PHE F 141 " --> pdb=" O ILE F 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE F 7 " --> pdb=" O PHE F 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL F 143 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL F 9 " --> pdb=" O VAL F 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER F 171 " --> pdb=" O PHE F 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL F 143 " --> pdb=" O SER F 171 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N LEU F 173 " --> pdb=" O VAL F 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS F 206 " --> pdb=" O GLU F 174 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N SER F 176 " --> pdb=" O CYS F 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE F 208 " --> pdb=" O SER F 176 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'F' and resid 59 through 61 Processing sheet with id= BE, first strand: chain 'F' and resid 274 through 279 removed outlier: 3.653A pdb=" N ALA F 380 " --> pdb=" O ARG F 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU F 324 " --> pdb=" O CYS F 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS F 358 " --> pdb=" O LEU F 323 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N TYR F 325 " --> pdb=" O LYS F 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY F 360 " --> pdb=" O TYR F 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY F 327 " --> pdb=" O GLY F 360 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'O' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE O 64 " --> pdb=" O ILE O 4 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N HIS O 6 " --> pdb=" O ILE O 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL O 5 " --> pdb=" O GLN O 131 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N PHE O 133 " --> pdb=" O VAL O 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE O 7 " --> pdb=" O PHE O 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU O 135 " --> pdb=" O ILE O 7 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ILE O 163 " --> pdb=" O PHE O 133 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N LEU O 135 " --> pdb=" O ILE O 163 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ASN O 165 " --> pdb=" O LEU O 135 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N HIS O 137 " --> pdb=" O ASN O 165 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N PHE O 167 " --> pdb=" O HIS O 137 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'O' and resid 51 through 54 Processing sheet with id= BH, first strand: chain 'O' and resid 269 through 271 removed outlier: 3.807A pdb=" N THR O 312 " --> pdb=" O ASN O 370 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'X' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE X 82 " --> pdb=" O THR X 297 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL X 299 " --> pdb=" O PHE X 82 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA X 83 " --> pdb=" O VAL X 230 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'X' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS X 32 " --> pdb=" O VAL X 40 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N THR X 38 " --> pdb=" O GLN X 34 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'X' and resid 155 through 157 Processing sheet with id= BL, first strand: chain 'G' and resid 98 through 100 removed outlier: 7.492A pdb=" N ILE G 99 " --> pdb=" O ALA G 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE G 73 " --> pdb=" O ILE G 99 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N VAL G 72 " --> pdb=" O CYS G 4 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER G 6 " --> pdb=" O VAL G 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL G 74 " --> pdb=" O SER G 6 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N HIS G 8 " --> pdb=" O VAL G 74 " (cutoff:3.500A) removed outlier: 8.085A pdb=" N ILE G 5 " --> pdb=" O GLN G 139 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N PHE G 141 " --> pdb=" O ILE G 5 " (cutoff:3.500A) removed outlier: 7.739A pdb=" N ILE G 7 " --> pdb=" O PHE G 141 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N VAL G 143 " --> pdb=" O ILE G 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL G 9 " --> pdb=" O VAL G 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER G 171 " --> pdb=" O PHE G 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL G 143 " --> pdb=" O SER G 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU G 173 " --> pdb=" O VAL G 143 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N CYS G 206 " --> pdb=" O GLU G 174 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N SER G 176 " --> pdb=" O CYS G 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE G 208 " --> pdb=" O SER G 176 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'G' and resid 59 through 61 Processing sheet with id= BN, first strand: chain 'G' and resid 274 through 279 removed outlier: 3.653A pdb=" N ALA G 380 " --> pdb=" O ARG G 326 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU G 324 " --> pdb=" O CYS G 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS G 358 " --> pdb=" O LEU G 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR G 325 " --> pdb=" O LYS G 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY G 360 " --> pdb=" O TYR G 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY G 327 " --> pdb=" O GLY G 360 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'P' and resid 63 through 65 removed outlier: 8.536A pdb=" N ILE P 64 " --> pdb=" O ILE P 4 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N HIS P 6 " --> pdb=" O ILE P 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL P 5 " --> pdb=" O GLN P 131 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N PHE P 133 " --> pdb=" O VAL P 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE P 7 " --> pdb=" O PHE P 133 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N LEU P 135 " --> pdb=" O ILE P 7 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N ILE P 163 " --> pdb=" O PHE P 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU P 135 " --> pdb=" O ILE P 163 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ASN P 165 " --> pdb=" O LEU P 135 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N HIS P 137 " --> pdb=" O ASN P 165 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N PHE P 167 " --> pdb=" O HIS P 137 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'P' and resid 51 through 54 Processing sheet with id= BQ, first strand: chain 'P' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR P 312 " --> pdb=" O ASN P 370 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'Z' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE Z 82 " --> pdb=" O THR Z 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL Z 299 " --> pdb=" O PHE Z 82 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA Z 83 " --> pdb=" O VAL Z 230 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'Z' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS Z 32 " --> pdb=" O VAL Z 40 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR Z 38 " --> pdb=" O GLN Z 34 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'Z' and resid 155 through 157 Processing sheet with id= BU, first strand: chain 'H' and resid 98 through 100 removed outlier: 7.491A pdb=" N ILE H 99 " --> pdb=" O ALA H 71 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N PHE H 73 " --> pdb=" O ILE H 99 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N VAL H 72 " --> pdb=" O CYS H 4 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER H 6 " --> pdb=" O VAL H 72 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL H 74 " --> pdb=" O SER H 6 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N HIS H 8 " --> pdb=" O VAL H 74 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N ILE H 5 " --> pdb=" O GLN H 139 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N PHE H 141 " --> pdb=" O ILE H 5 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ILE H 7 " --> pdb=" O PHE H 141 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL H 143 " --> pdb=" O ILE H 7 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N VAL H 9 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N SER H 171 " --> pdb=" O PHE H 141 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL H 143 " --> pdb=" O SER H 171 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N LEU H 173 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N CYS H 206 " --> pdb=" O GLU H 174 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N SER H 176 " --> pdb=" O CYS H 206 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N PHE H 208 " --> pdb=" O SER H 176 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'H' and resid 59 through 61 Processing sheet with id= BW, first strand: chain 'H' and resid 274 through 279 removed outlier: 3.653A pdb=" N ALA H 380 " --> pdb=" O ARG H 326 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU H 324 " --> pdb=" O CYS H 382 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N LYS H 358 " --> pdb=" O LEU H 323 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TYR H 325 " --> pdb=" O LYS H 358 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N GLY H 360 " --> pdb=" O TYR H 325 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N GLY H 327 " --> pdb=" O GLY H 360 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'R' and resid 63 through 65 removed outlier: 8.537A pdb=" N ILE R 64 " --> pdb=" O ILE R 4 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N HIS R 6 " --> pdb=" O ILE R 64 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N VAL R 5 " --> pdb=" O GLN R 131 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N PHE R 133 " --> pdb=" O VAL R 5 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE R 7 " --> pdb=" O PHE R 133 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU R 135 " --> pdb=" O ILE R 7 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ILE R 163 " --> pdb=" O PHE R 133 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU R 135 " --> pdb=" O ILE R 163 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ASN R 165 " --> pdb=" O LEU R 135 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N HIS R 137 " --> pdb=" O ASN R 165 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N PHE R 167 " --> pdb=" O HIS R 137 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'R' and resid 51 through 54 Processing sheet with id= BZ, first strand: chain 'R' and resid 269 through 271 removed outlier: 3.808A pdb=" N THR R 312 " --> pdb=" O ASN R 370 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'a' and resid 10 through 15 removed outlier: 4.139A pdb=" N PHE a 82 " --> pdb=" O THR a 297 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL a 299 " --> pdb=" O PHE a 82 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA a 83 " --> pdb=" O VAL a 230 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'a' and resid 32 through 34 removed outlier: 3.697A pdb=" N LYS a 32 " --> pdb=" O VAL a 40 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N THR a 38 " --> pdb=" O GLN a 34 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'a' and resid 155 through 157 3051 hydrogen bonds defined for protein. 8262 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: 36.11 Time building geometry restraints manager: 30.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 28295 1.36 - 1.49: 21505 1.49 - 1.63: 35133 1.63 - 1.76: 27 1.76 - 1.90: 891 Bond restraints: 85851 Sorted by residual: bond pdb=" C1' G2P L 502 " pdb=" C2' G2P L 502 " ideal model delta sigma weight residual 1.537 1.268 0.269 2.00e-02 2.50e+03 1.81e+02 bond pdb=" C1' G2P N 502 " pdb=" C2' G2P N 502 " ideal model delta sigma weight residual 1.537 1.268 0.269 2.00e-02 2.50e+03 1.80e+02 bond pdb=" C1' G2P Q 502 " pdb=" C2' G2P Q 502 " ideal model delta sigma weight residual 1.537 1.268 0.269 2.00e-02 2.50e+03 1.80e+02 bond pdb=" C1' G2P K 502 " pdb=" C2' G2P K 502 " ideal model delta sigma weight residual 1.537 1.269 0.268 2.00e-02 2.50e+03 1.80e+02 bond pdb=" C1' G2P R 502 " pdb=" C2' G2P R 502 " ideal model delta sigma weight residual 1.537 1.269 0.268 2.00e-02 2.50e+03 1.80e+02 ... (remaining 85846 not shown) Histogram of bond angle deviations from ideal: 99.98 - 107.25: 3104 107.25 - 114.53: 48489 114.53 - 121.81: 44920 121.81 - 129.08: 19129 129.08 - 136.36: 782 Bond angle restraints: 116424 Sorted by residual: angle pdb=" PA ATP V 401 " pdb=" O3A ATP V 401 " pdb=" PB ATP V 401 " ideal model delta sigma weight residual 136.83 118.78 18.05 1.00e+00 1.00e+00 3.26e+02 angle pdb=" PA ATP T 401 " pdb=" O3A ATP T 401 " pdb=" PB ATP T 401 " ideal model delta sigma weight residual 136.83 118.78 18.05 1.00e+00 1.00e+00 3.26e+02 angle pdb=" PA ATP W 401 " pdb=" O3A ATP W 401 " pdb=" PB ATP W 401 " ideal model delta sigma weight residual 136.83 118.80 18.03 1.00e+00 1.00e+00 3.25e+02 angle pdb=" PA ATP Z 401 " pdb=" O3A ATP Z 401 " pdb=" PB ATP Z 401 " ideal model delta sigma weight residual 136.83 118.80 18.03 1.00e+00 1.00e+00 3.25e+02 angle pdb=" PA ATP X 401 " pdb=" O3A ATP X 401 " pdb=" PB ATP X 401 " ideal model delta sigma weight residual 136.83 118.83 18.00 1.00e+00 1.00e+00 3.24e+02 ... (remaining 116419 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.04: 49892 30.04 - 60.07: 1561 60.07 - 90.11: 288 90.11 - 120.14: 0 120.14 - 150.18: 18 Dihedral angle restraints: 51759 sinusoidal: 21069 harmonic: 30690 Sorted by residual: dihedral pdb=" C8 GTP N 501 " pdb=" C1' GTP N 501 " pdb=" N9 GTP N 501 " pdb=" O4' GTP N 501 " ideal model delta sinusoidal sigma weight residual 104.59 -45.59 150.18 1 2.00e+01 2.50e-03 4.48e+01 dihedral pdb=" C8 GTP J 501 " pdb=" C1' GTP J 501 " pdb=" N9 GTP J 501 " pdb=" O4' GTP J 501 " ideal model delta sinusoidal sigma weight residual 104.59 -45.59 150.18 1 2.00e+01 2.50e-03 4.48e+01 dihedral pdb=" C8 GTP Q 501 " pdb=" C1' GTP Q 501 " pdb=" N9 GTP Q 501 " pdb=" O4' GTP Q 501 " ideal model delta sinusoidal sigma weight residual 104.59 -45.58 150.18 1 2.00e+01 2.50e-03 4.48e+01 ... (remaining 51756 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 10155 0.050 - 0.100: 2032 0.100 - 0.149: 563 0.149 - 0.199: 57 0.199 - 0.249: 9 Chirality restraints: 12816 Sorted by residual: chirality pdb=" C3' G2P J 502 " pdb=" C2' G2P J 502 " pdb=" C4' G2P J 502 " pdb=" O3' G2P J 502 " both_signs ideal model delta sigma weight residual False -2.71 -2.46 -0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" C3' G2P O 502 " pdb=" C2' G2P O 502 " pdb=" C4' G2P O 502 " pdb=" O3' G2P O 502 " both_signs ideal model delta sigma weight residual False -2.71 -2.46 -0.25 2.00e-01 2.50e+01 1.54e+00 chirality pdb=" C3' G2P N 502 " pdb=" C2' G2P N 502 " pdb=" C4' G2P N 502 " pdb=" O3' G2P N 502 " both_signs ideal model delta sigma weight residual False -2.71 -2.46 -0.25 2.00e-01 2.50e+01 1.53e+00 ... (remaining 12813 not shown) Planarity restraints: 15075 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP N 31 " 0.036 5.00e-02 4.00e+02 5.38e-02 4.63e+00 pdb=" N PRO N 32 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO N 32 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO N 32 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP Q 31 " 0.036 5.00e-02 4.00e+02 5.37e-02 4.62e+00 pdb=" N PRO Q 32 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO Q 32 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO Q 32 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP O 31 " 0.036 5.00e-02 4.00e+02 5.37e-02 4.61e+00 pdb=" N PRO O 32 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO O 32 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO O 32 " 0.030 5.00e-02 4.00e+02 ... (remaining 15072 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 2140 2.68 - 3.24: 86062 3.24 - 3.79: 134187 3.79 - 4.35: 194912 4.35 - 4.90: 307087 Nonbonded interactions: 724388 Sorted by model distance: nonbonded pdb=" OH TYR F 405 " pdb=" OE2 GLU F 421 " model vdw 2.126 2.440 nonbonded pdb=" OH TYR A 405 " pdb=" OE2 GLU A 421 " model vdw 2.127 2.440 nonbonded pdb=" OH TYR D 405 " pdb=" OE2 GLU D 421 " model vdw 2.127 2.440 nonbonded pdb=" OH TYR E 405 " pdb=" OE2 GLU E 421 " model vdw 2.127 2.440 nonbonded pdb=" OH TYR G 405 " pdb=" OE2 GLU G 421 " model vdw 2.127 2.440 ... (remaining 724383 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' } 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: 9.780 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: 0.090 Extract box with map and model: 28.240 Check model and map are aligned: 0.910 Set scattering table: 0.580 Process input model: 180.350 Find NCS groups from input model: 5.050 Set up NCS constraints: 0.890 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: 0.010 Load rotamer database and sin/cos tables:2.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 228.200 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6237 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 : 0.008 0.269 85851 Z= 0.494 Angle : 0.878 18.054 116424 Z= 0.509 Chirality : 0.046 0.249 12816 Planarity : 0.004 0.054 15075 Dihedral : 15.083 150.181 32067 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 3.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 2.12 % Allowed : 7.48 % Favored : 90.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.83 (0.06), residues: 10530 helix: -2.88 (0.05), residues: 4401 sheet: -2.07 (0.12), residues: 1602 loop : -2.17 (0.08), residues: 4527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 352 HIS 0.004 0.001 HIS F 94 PHE 0.015 0.001 PHE S 208 TYR 0.017 0.001 TYR E 178 ARG 0.004 0.001 ARG C 345 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3440 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 3246 time to evaluate : 7.241 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: I 14 VAL cc_start: 0.7887 (p) cc_final: 0.7539 (p) REVERT: I 20 CYS cc_start: 0.7180 (t) cc_final: 0.5146 (t) REVERT: I 21 TRP cc_start: 0.8064 (m100) cc_final: 0.7790 (m100) REVERT: I 22 GLU cc_start: 0.7460 (tm-30) cc_final: 0.7076 (tp30) REVERT: I 24 TYR cc_start: 0.7247 (m-10) cc_final: 0.6507 (m-80) REVERT: I 31 GLN cc_start: 0.7166 (mt0) cc_final: 0.6774 (mt0) REVERT: I 75 ASP cc_start: 0.6422 (t0) cc_final: 0.6010 (t0) REVERT: I 91 GLN cc_start: 0.7123 (mm110) cc_final: 0.6380 (mm110) REVERT: I 103 GLU cc_start: 0.6324 (OUTLIER) cc_final: 0.5805 (tm-30) REVERT: I 108 ASN cc_start: 0.6933 (t0) cc_final: 0.6210 (t0) REVERT: I 121 ILE cc_start: 0.7904 (pt) cc_final: 0.7502 (pt) REVERT: I 127 ARG cc_start: 0.6222 (tpt-90) cc_final: 0.5327 (tpt-90) REVERT: I 131 LEU cc_start: 0.8850 (mm) cc_final: 0.8387 (mp) REVERT: I 134 GLN cc_start: 0.8411 (tm-30) cc_final: 0.8133 (tp-100) REVERT: I 139 GLN cc_start: 0.7582 (mm-40) cc_final: 0.7267 (mm-40) REVERT: I 155 PHE cc_start: 0.6987 (t80) cc_final: 0.6761 (t80) REVERT: I 162 ARG cc_start: 0.7320 (mtp180) cc_final: 0.6755 (mtp180) REVERT: I 194 ILE cc_start: 0.8667 (tt) cc_final: 0.8401 (tp) REVERT: I 211 ASP cc_start: 0.6804 (t70) cc_final: 0.6444 (t0) REVERT: I 215 ILE cc_start: 0.7898 (tt) cc_final: 0.7662 (tp) REVERT: I 218 ILE cc_start: 0.7712 (mt) cc_final: 0.7511 (mm) REVERT: I 230 TYR cc_start: 0.7312 (m-80) cc_final: 0.6942 (m-80) REVERT: I 237 ILE cc_start: 0.7088 (mm) cc_final: 0.6860 (tp) REVERT: I 278 TYR cc_start: 0.7849 (t80) cc_final: 0.7530 (t80) REVERT: I 308 MET cc_start: 0.7969 (mmm) cc_final: 0.7391 (mmm) REVERT: I 326 ARG cc_start: 0.6958 (mtp180) cc_final: 0.6638 (mtp180) REVERT: I 344 LYS cc_start: 0.7984 (ttmt) cc_final: 0.7780 (mtpp) REVERT: I 358 LYS cc_start: 0.7299 (ttmm) cc_final: 0.6555 (ttmm) REVERT: I 359 VAL cc_start: 0.8706 (p) cc_final: 0.8288 (t) REVERT: I 379 ARG cc_start: 0.7185 (ptp90) cc_final: 0.6920 (ptp-170) REVERT: I 383 MET cc_start: 0.7092 (tmm) cc_final: 0.6615 (tmm) REVERT: I 394 TRP cc_start: 0.7249 (m100) cc_final: 0.6688 (m100) REVERT: I 398 ASP cc_start: 0.7598 (t70) cc_final: 0.6990 (t70) REVERT: I 430 ASP cc_start: 0.6627 (t70) cc_final: 0.6257 (t70) REVERT: I 431 MET cc_start: 0.7593 (tpp) cc_final: 0.7023 (tpt) REVERT: Q 11 GLN cc_start: 0.5257 (tt0) cc_final: 0.4955 (tt0) REVERT: Q 14 ASN cc_start: 0.7214 (m-40) cc_final: 0.6580 (m-40) REVERT: Q 19 LYS cc_start: 0.8225 (tppt) cc_final: 0.7981 (tppt) REVERT: Q 22 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6899 (tm-30) REVERT: Q 48 ASN cc_start: 0.7747 (p0) cc_final: 0.7511 (p0) REVERT: Q 62 ARG cc_start: 0.7408 (mtm-85) cc_final: 0.7161 (ptp-110) REVERT: Q 103 LYS cc_start: 0.7669 (mttt) cc_final: 0.7191 (mttp) REVERT: Q 123 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7555 (mm-30) REVERT: Q 128 ASP cc_start: 0.6025 (t70) cc_final: 0.5677 (t70) REVERT: Q 158 GLU cc_start: 0.7108 (tm-30) cc_final: 0.6877 (tm-30) REVERT: Q 161 ASP cc_start: 0.7719 (p0) cc_final: 0.7117 (p0) REVERT: Q 164 MET cc_start: 0.7153 (tpp) cc_final: 0.6882 (tpp) REVERT: Q 165 ASN cc_start: 0.7366 (t0) cc_final: 0.6997 (t0) REVERT: Q 174 LYS cc_start: 0.7828 (mppt) cc_final: 0.7306 (mppt) REVERT: Q 181 GLU cc_start: 0.6736 (mt-10) cc_final: 0.6513 (mt-10) REVERT: Q 184 ASN cc_start: 0.7434 (m-40) cc_final: 0.6886 (m-40) REVERT: Q 195 ASN cc_start: 0.7812 (m-40) cc_final: 0.7545 (m-40) REVERT: Q 204 ASN cc_start: 0.7674 (m-40) cc_final: 0.7468 (m-40) REVERT: Q 247 ASN cc_start: 0.7172 (m110) cc_final: 0.6888 (m-40) REVERT: Q 257 MET cc_start: 0.6753 (mmm) cc_final: 0.6442 (mmm) REVERT: Q 264 HIS cc_start: 0.7729 (p-80) cc_final: 0.7299 (p-80) REVERT: Q 267 MET cc_start: 0.7298 (ttp) cc_final: 0.7063 (ttp) REVERT: Q 293 MET cc_start: 0.7007 (mmm) cc_final: 0.6761 (mmm) REVERT: Q 297 LYS cc_start: 0.7710 (mmtm) cc_final: 0.7425 (mmtm) REVERT: Q 324 LYS cc_start: 0.6925 (tttm) cc_final: 0.6603 (tttm) REVERT: Q 332 ASN cc_start: 0.7330 (m-40) cc_final: 0.6803 (m-40) REVERT: Q 355 ASP cc_start: 0.7659 (m-30) cc_final: 0.7398 (m-30) REVERT: Q 379 LYS cc_start: 0.7972 (ttmt) cc_final: 0.7305 (ttpp) REVERT: Q 383 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7357 (mt-10) REVERT: Q 384 GLN cc_start: 0.7488 (mt0) cc_final: 0.6991 (mt0) REVERT: Y 9 ILE cc_start: 0.7577 (mt) cc_final: 0.7311 (mt) REVERT: Y 60 GLN cc_start: 0.7296 (mt0) cc_final: 0.6753 (tp40) REVERT: Y 64 ASP cc_start: 0.5402 (m-30) cc_final: 0.4735 (p0) REVERT: Y 118 TYR cc_start: 0.6372 (t80) cc_final: 0.6172 (t80) REVERT: Y 185 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7080 (mt-10) REVERT: Y 197 MET cc_start: 0.7672 (mmm) cc_final: 0.7278 (mmm) REVERT: Y 220 GLU cc_start: 0.8125 (tp30) cc_final: 0.7789 (tp30) REVERT: Y 254 ILE cc_start: 0.7103 (mt) cc_final: 0.6845 (mt) REVERT: Y 256 LYS cc_start: 0.7239 (tptp) cc_final: 0.6833 (ttmm) REVERT: Y 282 MET cc_start: 0.7411 (tpt) cc_final: 0.7153 (tpt) REVERT: Y 311 GLU cc_start: 0.7689 (pm20) cc_final: 0.7431 (mp0) REVERT: Y 313 LYS cc_start: 0.8071 (mtmt) cc_final: 0.7719 (tptt) REVERT: A 20 CYS cc_start: 0.7861 (t) cc_final: 0.7284 (t) REVERT: A 22 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7474 (tp30) REVERT: A 91 GLN cc_start: 0.6725 (mm110) cc_final: 0.6008 (mm110) REVERT: A 108 ASN cc_start: 0.7417 (t0) cc_final: 0.6883 (t0) REVERT: A 116 ILE cc_start: 0.8495 (mm) cc_final: 0.8287 (mm) REVERT: A 119 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7727 (pp20) REVERT: A 124 VAL cc_start: 0.8238 (m) cc_final: 0.7985 (t) REVERT: A 130 LYS cc_start: 0.8096 (tmmt) cc_final: 0.7791 (tmmt) REVERT: A 155 PHE cc_start: 0.6862 (t80) cc_final: 0.6559 (t80) REVERT: A 163 LEU cc_start: 0.7856 (mm) cc_final: 0.7434 (tt) REVERT: A 189 GLU cc_start: 0.6572 (pm20) cc_final: 0.6111 (pm20) REVERT: A 195 LEU cc_start: 0.7456 (mt) cc_final: 0.7228 (mm) REVERT: A 198 HIS cc_start: 0.6321 (t-90) cc_final: 0.5977 (t-90) REVERT: A 215 ILE cc_start: 0.7285 (tt) cc_final: 0.6912 (tp) REVERT: A 221 ARG cc_start: 0.6982 (ttm110) cc_final: 0.6662 (ttm110) REVERT: A 223 LEU cc_start: 0.7068 (tp) cc_final: 0.6764 (tp) REVERT: A 239 GLN cc_start: 0.7885 (tp40) cc_final: 0.7392 (tp40) REVERT: A 290 GLU cc_start: 0.5032 (tm-30) cc_final: 0.4596 (tm-30) REVERT: A 308 MET cc_start: 0.7575 (mmm) cc_final: 0.7048 (mmm) REVERT: A 314 ARG cc_start: 0.7557 (mtt90) cc_final: 0.6767 (mtt90) REVERT: A 319 MET cc_start: 0.5641 (tpt) cc_final: 0.5150 (tpt) REVERT: A 322 CYS cc_start: 0.7606 (t) cc_final: 0.7182 (t) REVERT: A 326 ARG cc_start: 0.7181 (mtp180) cc_final: 0.6555 (tpp80) REVERT: A 358 LYS cc_start: 0.7265 (ttmm) cc_final: 0.7037 (mmtt) REVERT: A 407 LYS cc_start: 0.8479 (mmmt) cc_final: 0.8258 (mmmm) REVERT: J 3 GLU cc_start: 0.6994 (mm-30) cc_final: 0.6510 (mm-30) REVERT: J 8 GLN cc_start: 0.6153 (mt0) cc_final: 0.5482 (mt0) REVERT: J 22 GLU cc_start: 0.6396 (tm-30) cc_final: 0.6160 (tm-30) REVERT: J 45 GLU cc_start: 0.6660 (tp30) cc_final: 0.6229 (tp30) REVERT: J 49 VAL cc_start: 0.7266 (p) cc_final: 0.6803 (p) REVERT: J 62 ARG cc_start: 0.7196 (mtm-85) cc_final: 0.6173 (mtm-85) REVERT: J 72 THR cc_start: 0.7985 (p) cc_final: 0.7761 (p) REVERT: J 74 ASP cc_start: 0.8021 (m-30) cc_final: 0.7628 (m-30) REVERT: J 92 PHE cc_start: 0.7484 (p90) cc_final: 0.7090 (p90) REVERT: J 99 ASN cc_start: 0.5914 (m-40) cc_final: 0.5629 (m-40) REVERT: J 123 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7616 (mm-30) REVERT: J 134 GLN cc_start: 0.6956 (tt0) cc_final: 0.6304 (tt0) REVERT: J 150 LEU cc_start: 0.8281 (tp) cc_final: 0.7921 (tp) REVERT: J 154 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7767 (mmtm) REVERT: J 161 ASP cc_start: 0.7756 (p0) cc_final: 0.7249 (p0) REVERT: J 164 MET cc_start: 0.7210 (tpp) cc_final: 0.6739 (tpp) REVERT: J 167 PHE cc_start: 0.7090 (m-80) cc_final: 0.6761 (m-80) REVERT: J 181 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6730 (mt-10) REVERT: J 183 TYR cc_start: 0.7069 (m-80) cc_final: 0.6603 (m-10) REVERT: J 190 HIS cc_start: 0.7523 (t70) cc_final: 0.6783 (t70) REVERT: J 198 GLU cc_start: 0.6758 (mp0) cc_final: 0.6282 (mp0) REVERT: J 204 ASN cc_start: 0.7730 (m-40) cc_final: 0.7287 (m110) REVERT: J 233 MET cc_start: 0.6874 (mtp) cc_final: 0.6586 (mtp) REVERT: J 245 GLN cc_start: 0.7677 (mt0) cc_final: 0.7173 (mt0) REVERT: J 257 MET cc_start: 0.6325 (mmm) cc_final: 0.5997 (mmm) REVERT: J 290 THR cc_start: 0.8103 (m) cc_final: 0.7376 (p) REVERT: J 292 GLN cc_start: 0.8311 (tt0) cc_final: 0.7970 (tt0) REVERT: J 295 ASP cc_start: 0.7577 (t70) cc_final: 0.7118 (t70) REVERT: J 298 ASN cc_start: 0.8020 (t0) cc_final: 0.7252 (t0) REVERT: J 299 MET cc_start: 0.6501 (mmp) cc_final: 0.6161 (ptt) REVERT: J 329 GLN cc_start: 0.7333 (mm-40) cc_final: 0.6809 (mm-40) REVERT: J 331 LEU cc_start: 0.8325 (tp) cc_final: 0.8116 (tp) REVERT: J 367 PHE cc_start: 0.7239 (t80) cc_final: 0.6661 (t80) REVERT: J 379 LYS cc_start: 0.7912 (ttmt) cc_final: 0.7579 (ttmt) REVERT: J 395 LEU cc_start: 0.6874 (mt) cc_final: 0.6665 (mt) REVERT: J 404 ASP cc_start: 0.7534 (t0) cc_final: 0.6973 (t70) REVERT: J 407 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6485 (mt-10) REVERT: J 421 GLU cc_start: 0.7310 (pt0) cc_final: 0.6417 (pt0) REVERT: S 10 LYS cc_start: 0.6179 (mttt) cc_final: 0.5848 (mptt) REVERT: S 108 ILE cc_start: 0.8119 (mt) cc_final: 0.7814 (mt) REVERT: S 122 MET cc_start: 0.3760 (mmm) cc_final: 0.3347 (mmm) REVERT: S 166 LYS cc_start: 0.7501 (tmmt) cc_final: 0.7296 (tmmt) REVERT: S 206 SER cc_start: 0.6416 (m) cc_final: 0.5941 (t) REVERT: S 209 LEU cc_start: 0.5430 (tp) cc_final: 0.5151 (tp) REVERT: S 253 ASN cc_start: 0.6008 (p0) cc_final: 0.5425 (m-40) REVERT: S 275 VAL cc_start: 0.7847 (t) cc_final: 0.7593 (t) REVERT: S 282 MET cc_start: 0.7913 (tpt) cc_final: 0.7688 (tpt) REVERT: B 5 ILE cc_start: 0.7808 (pt) cc_final: 0.7223 (pt) REVERT: B 14 VAL cc_start: 0.7497 (p) cc_final: 0.7145 (m) REVERT: B 18 ASN cc_start: 0.7589 (m-40) cc_final: 0.7309 (m-40) REVERT: B 31 GLN cc_start: 0.7149 (mt0) cc_final: 0.6810 (mt0) REVERT: B 91 GLN cc_start: 0.7788 (mm110) cc_final: 0.7424 (mp10) REVERT: B 96 GLU cc_start: 0.5957 (tt0) cc_final: 0.5654 (tp30) REVERT: B 103 GLU cc_start: 0.4668 (OUTLIER) cc_final: 0.4127 (tm-30) REVERT: B 108 ASN cc_start: 0.7440 (t0) cc_final: 0.7153 (t0) REVERT: B 113 HIS cc_start: 0.7054 (t-90) cc_final: 0.6416 (t-90) REVERT: B 116 ILE cc_start: 0.8354 (mm) cc_final: 0.8056 (mm) REVERT: B 121 ILE cc_start: 0.8024 (pt) cc_final: 0.7772 (pt) REVERT: B 127 ARG cc_start: 0.6452 (tpt-90) cc_final: 0.5650 (tpt170) REVERT: B 131 LEU cc_start: 0.8382 (mm) cc_final: 0.8110 (mt) REVERT: B 139 GLN cc_start: 0.7848 (mm-40) cc_final: 0.7203 (mm110) REVERT: B 175 PHE cc_start: 0.6913 (m-80) cc_final: 0.6481 (m-10) REVERT: B 183 VAL cc_start: 0.6194 (t) cc_final: 0.5975 (t) REVERT: B 194 ILE cc_start: 0.8567 (tt) cc_final: 0.8326 (tp) REVERT: B 195 LEU cc_start: 0.7572 (mt) cc_final: 0.7254 (mp) REVERT: B 215 ILE cc_start: 0.8009 (tt) cc_final: 0.7701 (pt) REVERT: B 222 ASN cc_start: 0.8022 (m-40) cc_final: 0.7571 (m-40) REVERT: B 233 LEU cc_start: 0.8215 (mp) cc_final: 0.7774 (mp) REVERT: B 250 PHE cc_start: 0.7648 (m-80) cc_final: 0.7050 (m-80) REVERT: B 255 ASN cc_start: 0.7955 (m110) cc_final: 0.7556 (m-40) REVERT: B 265 LEU cc_start: 0.7401 (mp) cc_final: 0.7027 (mp) REVERT: B 303 GLU cc_start: 0.6672 (pt0) cc_final: 0.6010 (pt0) REVERT: B 308 MET cc_start: 0.8222 (mmm) cc_final: 0.7841 (mmt) REVERT: B 324 LEU cc_start: 0.7933 (mp) cc_final: 0.7686 (mp) REVERT: B 382 CYS cc_start: 0.6632 (t) cc_final: 0.6263 (t) REVERT: B 383 MET cc_start: 0.7415 (tmm) cc_final: 0.7009 (tmm) REVERT: B 434 LEU cc_start: 0.8836 (tt) cc_final: 0.8618 (tp) REVERT: B 436 LYS cc_start: 0.7910 (tmmt) cc_final: 0.7180 (tmmt) REVERT: K 3 GLU cc_start: 0.7459 (mm-30) cc_final: 0.7236 (mm-30) REVERT: K 6 HIS cc_start: 0.7569 (t70) cc_final: 0.7302 (t70) REVERT: K 8 GLN cc_start: 0.6910 (mt0) cc_final: 0.6383 (mt0) REVERT: K 68 LEU cc_start: 0.5212 (mt) cc_final: 0.4888 (mp) REVERT: K 74 ASP cc_start: 0.7104 (m-30) cc_final: 0.6882 (m-30) REVERT: K 83 GLN cc_start: 0.7443 (mm-40) cc_final: 0.6944 (mm-40) REVERT: K 105 HIS cc_start: 0.5442 (t70) cc_final: 0.4741 (t70) REVERT: K 127 CYS cc_start: 0.5696 (OUTLIER) cc_final: 0.5229 (p) REVERT: K 150 LEU cc_start: 0.8257 (tp) cc_final: 0.7928 (tp) REVERT: K 170 MET cc_start: 0.7349 (ptm) cc_final: 0.7040 (mtm) REVERT: K 184 ASN cc_start: 0.7748 (m-40) cc_final: 0.7447 (m-40) REVERT: K 228 LEU cc_start: 0.7752 (tp) cc_final: 0.7294 (tp) REVERT: K 237 THR cc_start: 0.7622 (p) cc_final: 0.7055 (p) REVERT: K 241 ARG cc_start: 0.6668 (mtm110) cc_final: 0.6007 (ptm-80) REVERT: K 245 GLN cc_start: 0.8139 (mt0) cc_final: 0.7833 (mt0) REVERT: K 267 MET cc_start: 0.7119 (ttp) cc_final: 0.6652 (ttp) REVERT: K 288 GLU cc_start: 0.6490 (tt0) cc_final: 0.6259 (tt0) REVERT: K 293 MET cc_start: 0.6251 (mmm) cc_final: 0.5967 (mmm) REVERT: K 299 MET cc_start: 0.6680 (mmp) cc_final: 0.5884 (mmp) REVERT: K 316 ILE cc_start: 0.8030 (mp) cc_final: 0.7531 (mp) REVERT: K 318 ARG cc_start: 0.6857 (mtp180) cc_final: 0.5677 (mtm-85) REVERT: K 323 MET cc_start: 0.7317 (mmm) cc_final: 0.6346 (tpp) REVERT: K 327 ASP cc_start: 0.6436 (m-30) cc_final: 0.5277 (m-30) REVERT: K 331 LEU cc_start: 0.7742 (tp) cc_final: 0.7470 (tp) REVERT: K 345 ILE cc_start: 0.5355 (mt) cc_final: 0.4774 (mt) REVERT: K 353 VAL cc_start: 0.8239 (OUTLIER) cc_final: 0.7752 (t) REVERT: K 366 THR cc_start: 0.7400 (m) cc_final: 0.7050 (p) REVERT: K 367 PHE cc_start: 0.7265 (t80) cc_final: 0.6308 (t80) REVERT: K 390 ARG cc_start: 0.7618 (tmt170) cc_final: 0.7283 (tmt-80) REVERT: K 406 MET cc_start: 0.6915 (ptm) cc_final: 0.5943 (ppp) REVERT: K 407 GLU cc_start: 0.7890 (mt-10) cc_final: 0.6359 (mt-10) REVERT: T 16 ARG cc_start: 0.6026 (ptt90) cc_final: 0.5699 (ptt90) REVERT: T 54 SER cc_start: 0.7748 (t) cc_final: 0.7496 (p) REVERT: T 74 LEU cc_start: 0.6481 (mt) cc_final: 0.6258 (mt) REVERT: T 120 TYR cc_start: 0.5818 (m-10) cc_final: 0.5503 (m-80) REVERT: T 147 ASP cc_start: 0.6964 (t0) cc_final: 0.6152 (t0) REVERT: T 256 LYS cc_start: 0.7762 (tptp) cc_final: 0.7471 (ttpp) REVERT: T 278 ARG cc_start: 0.6058 (mtt-85) cc_final: 0.5303 (mmt90) REVERT: T 282 MET cc_start: 0.7775 (tpt) cc_final: 0.7519 (tpt) REVERT: T 287 GLN cc_start: 0.7673 (tm-30) cc_final: 0.7143 (tm-30) REVERT: T 300 ILE cc_start: 0.5097 (pt) cc_final: 0.4762 (pt) REVERT: C 9 VAL cc_start: 0.7464 (t) cc_final: 0.7233 (t) REVERT: C 14 VAL cc_start: 0.7562 (p) cc_final: 0.7334 (t) REVERT: C 15 GLN cc_start: 0.7071 (mt0) cc_final: 0.6869 (mm-40) REVERT: C 21 TRP cc_start: 0.8736 (m100) cc_final: 0.8483 (m100) REVERT: C 30 ILE cc_start: 0.7065 (mt) cc_final: 0.6813 (mt) REVERT: C 31 GLN cc_start: 0.7585 (mt0) cc_final: 0.7207 (tt0) REVERT: C 56 ASN cc_start: 0.6810 (t0) cc_final: 0.5792 (t0) REVERT: C 61 GLU cc_start: 0.7324 (tm-30) cc_final: 0.7036 (tm-30) REVERT: C 108 ASN cc_start: 0.7548 (t0) cc_final: 0.7254 (t0) REVERT: C 118 LYS cc_start: 0.7687 (mttt) cc_final: 0.7191 (mttt) REVERT: C 124 VAL cc_start: 0.8906 (m) cc_final: 0.8642 (p) REVERT: C 127 ARG cc_start: 0.6584 (tpt-90) cc_final: 0.5687 (tpt170) REVERT: C 131 LEU cc_start: 0.8490 (mm) cc_final: 0.8220 (mt) REVERT: C 139 GLN cc_start: 0.7819 (mm-40) cc_final: 0.7436 (mm110) REVERT: C 161 GLU cc_start: 0.7064 (tm-30) cc_final: 0.6628 (tm-30) REVERT: C 175 PHE cc_start: 0.6557 (m-80) cc_final: 0.6155 (m-10) REVERT: C 177 ILE cc_start: 0.7599 (mt) cc_final: 0.7399 (mm) REVERT: C 191 TYR cc_start: 0.7380 (m-80) cc_final: 0.7065 (m-80) REVERT: C 192 ASN cc_start: 0.8436 (m-40) cc_final: 0.7890 (m-40) REVERT: C 233 LEU cc_start: 0.8446 (mp) cc_final: 0.8019 (tt) REVERT: C 247 SER cc_start: 0.4891 (t) cc_final: 0.4593 (t) REVERT: C 255 ASN cc_start: 0.7848 (m110) cc_final: 0.7618 (m-40) REVERT: C 308 MET cc_start: 0.8371 (mmm) cc_final: 0.7262 (mpp) REVERT: C 322 CYS cc_start: 0.7450 (t) cc_final: 0.6972 (t) REVERT: C 342 LYS cc_start: 0.8067 (mtpp) cc_final: 0.7456 (mtmm) REVERT: C 348 GLN cc_start: 0.7837 (pt0) cc_final: 0.7372 (pm20) REVERT: C 379 ARG cc_start: 0.7380 (ptp90) cc_final: 0.6917 (mtp180) REVERT: C 382 CYS cc_start: 0.7077 (t) cc_final: 0.6818 (t) REVERT: C 383 MET cc_start: 0.7476 (tmm) cc_final: 0.7063 (tmm) REVERT: C 390 ILE cc_start: 0.7275 (mm) cc_final: 0.7070 (mm) REVERT: C 404 MET cc_start: 0.6870 (mtm) cc_final: 0.6192 (mtm) REVERT: C 410 PHE cc_start: 0.7393 (m-80) cc_final: 0.6966 (m-10) REVERT: C 413 TRP cc_start: 0.7165 (m100) cc_final: 0.5816 (m100) REVERT: C 431 MET cc_start: 0.6580 (tpp) cc_final: 0.6300 (tpp) REVERT: C 434 LEU cc_start: 0.8731 (tt) cc_final: 0.8215 (tt) REVERT: C 435 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7442 (mm-30) REVERT: C 436 LYS cc_start: 0.8008 (tmmt) cc_final: 0.7417 (tmmt) REVERT: L 72 THR cc_start: 0.8230 (p) cc_final: 0.7459 (p) REVERT: L 73 MET cc_start: 0.7897 (mmt) cc_final: 0.7337 (mmt) REVERT: L 74 ASP cc_start: 0.7470 (m-30) cc_final: 0.7270 (m-30) REVERT: L 83 GLN cc_start: 0.7409 (mm-40) cc_final: 0.7189 (mm-40) REVERT: L 88 ASP cc_start: 0.7054 (t70) cc_final: 0.6699 (t0) REVERT: L 117 LEU cc_start: 0.7640 (tp) cc_final: 0.7408 (tp) REVERT: L 164 MET cc_start: 0.7198 (tpp) cc_final: 0.6929 (tpp) REVERT: L 170 MET cc_start: 0.7471 (ptm) cc_final: 0.7090 (ptp) REVERT: L 191 GLN cc_start: 0.7341 (mp-120) cc_final: 0.6763 (mp-120) REVERT: L 219 THR cc_start: 0.5842 (OUTLIER) cc_final: 0.5552 (p) REVERT: L 247 ASN cc_start: 0.7058 (m110) cc_final: 0.6706 (m-40) REVERT: L 260 PHE cc_start: 0.7830 (m-80) cc_final: 0.7438 (m-10) REVERT: L 267 MET cc_start: 0.7556 (ttp) cc_final: 0.6827 (ttp) REVERT: L 288 GLU cc_start: 0.6438 (tt0) cc_final: 0.5537 (tm-30) REVERT: L 293 MET cc_start: 0.6034 (mmm) cc_final: 0.5788 (mmm) REVERT: L 296 SER cc_start: 0.7653 (m) cc_final: 0.7283 (p) REVERT: L 298 ASN cc_start: 0.8293 (t0) cc_final: 0.8016 (t0) REVERT: L 367 PHE cc_start: 0.7344 (t80) cc_final: 0.6791 (t80) REVERT: L 375 GLN cc_start: 0.6411 (pt0) cc_final: 0.5331 (pt0) REVERT: L 376 GLU cc_start: 0.7348 (mp0) cc_final: 0.7048 (mp0) REVERT: L 397 TRP cc_start: 0.5496 (m100) cc_final: 0.5290 (m100) REVERT: L 407 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7669 (mt-10) REVERT: L 426 GLN cc_start: 0.6400 (tt0) cc_final: 0.6198 (mt0) REVERT: U 59 GLU cc_start: 0.6968 (mt-10) cc_final: 0.6709 (mm-30) REVERT: U 118 TYR cc_start: 0.5781 (t80) cc_final: 0.5501 (t80) REVERT: U 247 VAL cc_start: 0.7831 (m) cc_final: 0.7620 (p) REVERT: U 265 ILE cc_start: 0.8057 (mm) cc_final: 0.7690 (tp) REVERT: U 278 ARG cc_start: 0.5774 (mtt-85) cc_final: 0.5056 (mmt180) REVERT: U 281 LYS cc_start: 0.6922 (ptpt) cc_final: 0.6712 (ptpt) REVERT: U 282 MET cc_start: 0.7814 (tpt) cc_final: 0.7303 (tpp) REVERT: U 312 THR cc_start: 0.5302 (m) cc_final: 0.4970 (m) REVERT: U 317 LEU cc_start: 0.7684 (mt) cc_final: 0.7481 (mt) REVERT: D 3 GLU cc_start: 0.5764 (mp0) cc_final: 0.5544 (mp0) REVERT: D 14 VAL cc_start: 0.7714 (p) cc_final: 0.7339 (p) REVERT: D 22 GLU cc_start: 0.7656 (tm-30) cc_final: 0.7261 (tp30) REVERT: D 31 GLN cc_start: 0.6988 (mt0) cc_final: 0.6521 (mt0) REVERT: D 103 GLU cc_start: 0.6087 (OUTLIER) cc_final: 0.5608 (tm-30) REVERT: D 108 ASN cc_start: 0.6943 (t0) cc_final: 0.6212 (t0) REVERT: D 139 GLN cc_start: 0.7493 (mm-40) cc_final: 0.7040 (mp10) REVERT: D 141 PHE cc_start: 0.7891 (m-80) cc_final: 0.7643 (m-80) REVERT: D 151 THR cc_start: 0.6367 (p) cc_final: 0.6141 (p) REVERT: D 155 PHE cc_start: 0.7139 (t80) cc_final: 0.6553 (t80) REVERT: D 162 ARG cc_start: 0.7448 (mtp180) cc_final: 0.7118 (mmm160) REVERT: D 167 TYR cc_start: 0.8212 (m-80) cc_final: 0.7981 (m-10) REVERT: D 188 VAL cc_start: 0.7699 (m) cc_final: 0.7496 (m) REVERT: D 191 TYR cc_start: 0.7296 (m-80) cc_final: 0.7010 (m-10) REVERT: D 194 ILE cc_start: 0.8518 (tt) cc_final: 0.8283 (tp) REVERT: D 205 ASP cc_start: 0.7604 (m-30) cc_final: 0.7317 (m-30) REVERT: D 215 ILE cc_start: 0.8023 (tt) cc_final: 0.7518 (tt) REVERT: D 217 ASP cc_start: 0.6257 (t70) cc_final: 0.4124 (t0) REVERT: D 220 ARG cc_start: 0.7725 (ttp80) cc_final: 0.7358 (ttp80) REVERT: D 221 ARG cc_start: 0.6958 (ttm110) cc_final: 0.6402 (ttm110) REVERT: D 232 ASN cc_start: 0.7142 (m110) cc_final: 0.6874 (m110) REVERT: D 233 LEU cc_start: 0.7230 (mp) cc_final: 0.6658 (tt) REVERT: D 236 LEU cc_start: 0.6757 (OUTLIER) cc_final: 0.6501 (tt) REVERT: D 261 PHE cc_start: 0.7656 (m-10) cc_final: 0.7080 (m-10) REVERT: D 278 TYR cc_start: 0.8261 (t80) cc_final: 0.8021 (t80) REVERT: D 319 MET cc_start: 0.6798 (tpt) cc_final: 0.6363 (tpt) REVERT: D 348 GLN cc_start: 0.8629 (pt0) cc_final: 0.8247 (pt0) REVERT: D 357 PHE cc_start: 0.7739 (m-80) cc_final: 0.6846 (m-80) REVERT: D 379 ARG cc_start: 0.7262 (ptp90) cc_final: 0.6911 (ptp-170) REVERT: D 382 CYS cc_start: 0.6703 (t) cc_final: 0.6174 (t) REVERT: D 383 MET cc_start: 0.6776 (tmm) cc_final: 0.6261 (tmm) REVERT: D 400 LYS cc_start: 0.8249 (ptpt) cc_final: 0.8037 (ptmt) REVERT: D 410 PHE cc_start: 0.8087 (m-80) cc_final: 0.7759 (m-80) REVERT: D 414 TYR cc_start: 0.8008 (m-80) cc_final: 0.7770 (m-10) REVERT: D 436 LYS cc_start: 0.7579 (tmmt) cc_final: 0.7341 (tmmt) REVERT: M 3 GLU cc_start: 0.7049 (mm-30) cc_final: 0.6153 (mm-30) REVERT: M 6 HIS cc_start: 0.7792 (t70) cc_final: 0.7049 (t70) REVERT: M 11 GLN cc_start: 0.5936 (tt0) cc_final: 0.5568 (tt0) REVERT: M 14 ASN cc_start: 0.6799 (m-40) cc_final: 0.6028 (m-40) REVERT: M 19 LYS cc_start: 0.8080 (tppt) cc_final: 0.7166 (tppt) REVERT: M 22 GLU cc_start: 0.7480 (tm-30) cc_final: 0.7031 (tm-30) REVERT: M 36 TYR cc_start: 0.7739 (t80) cc_final: 0.7192 (t80) REVERT: M 48 ASN cc_start: 0.7565 (p0) cc_final: 0.6272 (p0) REVERT: M 49 VAL cc_start: 0.7536 (p) cc_final: 0.7151 (p) REVERT: M 59 TYR cc_start: 0.6898 (m-80) cc_final: 0.6685 (m-80) REVERT: M 73 MET cc_start: 0.7470 (mmt) cc_final: 0.7050 (mmt) REVERT: M 74 ASP cc_start: 0.7387 (m-30) cc_final: 0.7065 (m-30) REVERT: M 86 ARG cc_start: 0.7810 (ttm-80) cc_final: 0.7488 (mmt180) REVERT: M 88 ASP cc_start: 0.6662 (t70) cc_final: 0.6404 (t0) REVERT: M 103 LYS cc_start: 0.7366 (mttt) cc_final: 0.7094 (mttm) REVERT: M 154 LYS cc_start: 0.7801 (mmtt) cc_final: 0.7407 (mtpp) REVERT: M 158 GLU cc_start: 0.7515 (tm-30) cc_final: 0.7208 (mp0) REVERT: M 161 ASP cc_start: 0.7584 (p0) cc_final: 0.6951 (p0) REVERT: M 164 MET cc_start: 0.7228 (tpp) cc_final: 0.6851 (tpp) REVERT: M 174 LYS cc_start: 0.8055 (mppt) cc_final: 0.7641 (mppt) REVERT: M 177 ASP cc_start: 0.7761 (m-30) cc_final: 0.7439 (m-30) REVERT: M 180 VAL cc_start: 0.7809 (OUTLIER) cc_final: 0.7499 (t) REVERT: M 187 LEU cc_start: 0.7445 (mt) cc_final: 0.7174 (mp) REVERT: M 194 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7079 (mm-30) REVERT: M 195 ASN cc_start: 0.7929 (m-40) cc_final: 0.7579 (m-40) REVERT: M 204 ASN cc_start: 0.7617 (m-40) cc_final: 0.7111 (m-40) REVERT: M 224 ASP cc_start: 0.7063 (m-30) cc_final: 0.6828 (m-30) REVERT: M 225 LEU cc_start: 0.7830 (mt) cc_final: 0.6850 (tt) REVERT: M 241 ARG cc_start: 0.6615 (mtm110) cc_final: 0.6179 (ttp-110) REVERT: M 257 MET cc_start: 0.7089 (mmm) cc_final: 0.6532 (mmm) REVERT: M 267 MET cc_start: 0.7224 (ttp) cc_final: 0.6770 (ttp) REVERT: M 276 ARG cc_start: 0.7120 (tpt90) cc_final: 0.6565 (tpt90) REVERT: M 288 GLU cc_start: 0.7521 (tt0) cc_final: 0.6707 (tt0) REVERT: M 294 PHE cc_start: 0.7871 (m-80) cc_final: 0.7587 (m-80) REVERT: M 295 ASP cc_start: 0.7495 (t70) cc_final: 0.7120 (t70) REVERT: M 296 SER cc_start: 0.8275 (m) cc_final: 0.7959 (t) REVERT: M 303 CYS cc_start: 0.7527 (m) cc_final: 0.7246 (m) REVERT: M 323 MET cc_start: 0.7555 (mmm) cc_final: 0.7091 (tpt) REVERT: M 362 LYS cc_start: 0.6452 (tppt) cc_final: 0.6216 (tppt) REVERT: M 366 THR cc_start: 0.7716 (m) cc_final: 0.6983 (p) REVERT: M 379 LYS cc_start: 0.7909 (ttmt) cc_final: 0.7481 (ttpp) REVERT: M 397 TRP cc_start: 0.6974 (m100) cc_final: 0.6481 (m100) REVERT: M 407 GLU cc_start: 0.6659 (mt-10) cc_final: 0.6424 (mt-10) REVERT: M 412 GLU cc_start: 0.7001 (tm-30) cc_final: 0.6665 (tm-30) REVERT: M 424 GLN cc_start: 0.7738 (tt0) cc_final: 0.7489 (tt0) REVERT: V 59 GLU cc_start: 0.6425 (mt-10) cc_final: 0.5354 (mp0) REVERT: V 60 GLN cc_start: 0.7215 (mt0) cc_final: 0.6505 (tm-30) REVERT: V 64 ASP cc_start: 0.5090 (m-30) cc_final: 0.4631 (p0) REVERT: V 154 SER cc_start: 0.7587 (t) cc_final: 0.7298 (p) REVERT: V 180 MET cc_start: 0.7625 (mmt) cc_final: 0.7152 (mmt) REVERT: V 185 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7343 (mt-10) REVERT: V 254 ILE cc_start: 0.7546 (mt) cc_final: 0.7309 (mt) REVERT: V 256 LYS cc_start: 0.7016 (tptp) cc_final: 0.6751 (mtpp) REVERT: V 300 ILE cc_start: 0.4913 (pt) cc_final: 0.4626 (pt) REVERT: V 309 GLU cc_start: 0.7759 (pp20) cc_final: 0.7557 (pp20) REVERT: E 20 CYS cc_start: 0.8084 (t) cc_final: 0.5402 (t) REVERT: E 22 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7283 (tm-30) REVERT: E 24 TYR cc_start: 0.7256 (m-10) cc_final: 0.6953 (m-10) REVERT: E 108 ASN cc_start: 0.7174 (t0) cc_final: 0.6837 (t0) REVERT: E 116 ILE cc_start: 0.8275 (mm) cc_final: 0.8056 (mm) REVERT: E 130 LYS cc_start: 0.8174 (tmmt) cc_final: 0.7613 (tmmt) REVERT: E 131 LEU cc_start: 0.8153 (mm) cc_final: 0.7264 (mt) REVERT: E 136 THR cc_start: 0.7448 (OUTLIER) cc_final: 0.6751 (m) REVERT: E 155 PHE cc_start: 0.6894 (t80) cc_final: 0.6467 (t80) REVERT: E 160 MET cc_start: 0.7498 (mmm) cc_final: 0.7200 (mmt) REVERT: E 189 GLU cc_start: 0.6996 (pm20) cc_final: 0.6475 (pm20) REVERT: E 191 TYR cc_start: 0.7423 (m-80) cc_final: 0.6823 (m-80) REVERT: E 205 ASP cc_start: 0.6867 (m-30) cc_final: 0.6524 (m-30) REVERT: E 220 ARG cc_start: 0.7442 (ttp80) cc_final: 0.7220 (ttp80) REVERT: E 223 LEU cc_start: 0.7694 (tp) cc_final: 0.7378 (tp) REVERT: E 226 GLU cc_start: 0.6124 (pm20) cc_final: 0.5405 (pm20) REVERT: E 230 TYR cc_start: 0.6997 (m-80) cc_final: 0.6143 (m-10) REVERT: E 232 ASN cc_start: 0.6765 (m110) cc_final: 0.6487 (m110) REVERT: E 236 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7425 (pp) REVERT: E 308 MET cc_start: 0.7841 (mmm) cc_final: 0.7535 (mmm) REVERT: E 312 ASP cc_start: 0.7007 (t70) cc_final: 0.5623 (t70) REVERT: E 314 ARG cc_start: 0.7638 (mtt90) cc_final: 0.6798 (mtt90) REVERT: E 333 ASP cc_start: 0.7437 (p0) cc_final: 0.6881 (p0) REVERT: E 342 LYS cc_start: 0.8216 (mtpp) cc_final: 0.7850 (mtmm) REVERT: E 344 LYS cc_start: 0.8192 (ttmt) cc_final: 0.7944 (ttmt) REVERT: E 350 VAL cc_start: 0.8703 (t) cc_final: 0.7998 (m) REVERT: E 358 LYS cc_start: 0.7012 (ttmm) cc_final: 0.6611 (ttmm) REVERT: E 383 MET cc_start: 0.5462 (tmm) cc_final: 0.4798 (tmm) REVERT: E 384 LEU cc_start: 0.7438 (mm) cc_final: 0.6745 (mm) REVERT: E 398 ASP cc_start: 0.7201 (t70) cc_final: 0.6843 (t0) REVERT: E 404 MET cc_start: 0.6310 (mtm) cc_final: 0.5568 (mtm) REVERT: E 410 PHE cc_start: 0.7743 (m-80) cc_final: 0.7492 (m-10) REVERT: N 19 LYS cc_start: 0.7903 (tppt) cc_final: 0.7413 (tppt) REVERT: N 62 ARG cc_start: 0.7025 (mtm-85) cc_final: 0.5533 (mpp80) REVERT: N 74 ASP cc_start: 0.8062 (m-30) cc_final: 0.7692 (m-30) REVERT: N 92 PHE cc_start: 0.7693 (p90) cc_final: 0.7393 (p90) REVERT: N 100 ASN cc_start: 0.6420 (t0) cc_final: 0.6103 (t0) REVERT: N 103 LYS cc_start: 0.7290 (mttt) cc_final: 0.6873 (ttmm) REVERT: N 117 LEU cc_start: 0.7117 (tp) cc_final: 0.6571 (mp) REVERT: N 123 GLU cc_start: 0.8380 (mm-30) cc_final: 0.7607 (tp30) REVERT: N 134 GLN cc_start: 0.6991 (tt0) cc_final: 0.6789 (tt0) REVERT: N 161 ASP cc_start: 0.7316 (p0) cc_final: 0.6923 (p0) REVERT: N 164 MET cc_start: 0.7321 (tpp) cc_final: 0.6801 (tpp) REVERT: N 167 PHE cc_start: 0.7079 (m-80) cc_final: 0.6514 (m-10) REVERT: N 174 LYS cc_start: 0.7891 (mppt) cc_final: 0.7397 (mppt) REVERT: N 190 HIS cc_start: 0.7434 (t70) cc_final: 0.7053 (t70) REVERT: N 192 LEU cc_start: 0.7787 (mt) cc_final: 0.7462 (mm) REVERT: N 194 GLU cc_start: 0.6834 (mm-30) cc_final: 0.6467 (mm-30) REVERT: N 204 ASN cc_start: 0.7304 (m-40) cc_final: 0.6946 (m-40) REVERT: N 216 LYS cc_start: 0.6642 (mttt) cc_final: 0.6406 (mttt) REVERT: N 233 MET cc_start: 0.7032 (mtp) cc_final: 0.6726 (mtp) REVERT: N 257 MET cc_start: 0.5825 (mmm) cc_final: 0.5566 (mmm) REVERT: N 259 PRO cc_start: 0.8322 (Cg_endo) cc_final: 0.7723 (Cg_exo) REVERT: N 265 PHE cc_start: 0.8146 (m-80) cc_final: 0.7870 (m-10) REVERT: N 266 PHE cc_start: 0.7333 (m-80) cc_final: 0.6976 (m-80) REVERT: N 276 ARG cc_start: 0.7372 (tpt90) cc_final: 0.6959 (tpt90) REVERT: N 289 LEU cc_start: 0.7424 (mp) cc_final: 0.6865 (mp) REVERT: N 290 THR cc_start: 0.8415 (m) cc_final: 0.7094 (p) REVERT: N 292 GLN cc_start: 0.8029 (tt0) cc_final: 0.7024 (tm-30) REVERT: N 293 MET cc_start: 0.6244 (mmm) cc_final: 0.5325 (mmm) REVERT: N 298 ASN cc_start: 0.8312 (t0) cc_final: 0.7211 (t0) REVERT: N 300 MET cc_start: 0.7378 (mtt) cc_final: 0.7018 (mtm) REVERT: N 316 ILE cc_start: 0.8294 (mp) cc_final: 0.7558 (mp) REVERT: N 329 GLN cc_start: 0.7518 (mm-40) cc_final: 0.7057 (mm-40) REVERT: N 332 ASN cc_start: 0.7991 (m-40) cc_final: 0.7680 (m-40) REVERT: N 350 LYS cc_start: 0.6916 (tptp) cc_final: 0.6165 (tppt) REVERT: N 366 THR cc_start: 0.7674 (m) cc_final: 0.7204 (p) REVERT: N 389 PHE cc_start: 0.6799 (t80) cc_final: 0.6588 (t80) REVERT: N 392 LYS cc_start: 0.7769 (mtmm) cc_final: 0.7565 (mtmm) REVERT: N 407 GLU cc_start: 0.6945 (mt-10) cc_final: 0.6667 (mt-10) REVERT: N 421 GLU cc_start: 0.7180 (pt0) cc_final: 0.6677 (tm-30) REVERT: W 9 ILE cc_start: 0.6984 (mt) cc_final: 0.6741 (mt) REVERT: W 18 LEU cc_start: 0.6783 (mt) cc_final: 0.6522 (mm) REVERT: W 59 GLU cc_start: 0.6366 (mt-10) cc_final: 0.5970 (mp0) REVERT: W 95 MET cc_start: 0.4770 (mmm) cc_final: 0.4065 (mmm) REVERT: W 116 PHE cc_start: 0.6556 (m-80) cc_final: 0.5950 (m-80) REVERT: W 118 TYR cc_start: 0.5566 (t80) cc_final: 0.5312 (t80) REVERT: W 119 ILE cc_start: 0.6983 (mt) cc_final: 0.6706 (mt) REVERT: W 166 LYS cc_start: 0.7694 (tmmt) cc_final: 0.7417 (tppt) REVERT: W 241 THR cc_start: 0.6326 (p) cc_final: 0.5993 (p) REVERT: W 280 SER cc_start: 0.6818 (t) cc_final: 0.6436 (p) REVERT: W 310 SER cc_start: 0.8016 (p) cc_final: 0.7778 (p) REVERT: F 14 VAL cc_start: 0.7354 (p) cc_final: 0.6719 (t) REVERT: F 18 ASN cc_start: 0.7282 (m-40) cc_final: 0.6797 (m-40) REVERT: F 24 TYR cc_start: 0.6347 (m-10) cc_final: 0.5550 (m-10) REVERT: F 31 GLN cc_start: 0.6796 (mt0) cc_final: 0.6300 (mt0) REVERT: F 91 GLN cc_start: 0.7485 (mm110) cc_final: 0.6839 (mp10) REVERT: F 108 ASN cc_start: 0.7124 (t0) cc_final: 0.6611 (t0) REVERT: F 116 ILE cc_start: 0.8028 (mm) cc_final: 0.7660 (mm) REVERT: F 119 GLU cc_start: 0.7070 (OUTLIER) cc_final: 0.6785 (tm-30) REVERT: F 124 VAL cc_start: 0.8522 (m) cc_final: 0.8301 (p) REVERT: F 125 LEU cc_start: 0.7916 (pp) cc_final: 0.7255 (tp) REVERT: F 161 GLU cc_start: 0.6811 (tm-30) cc_final: 0.6556 (tm-30) REVERT: F 175 PHE cc_start: 0.6986 (m-80) cc_final: 0.6767 (m-10) REVERT: F 217 ASP cc_start: 0.6313 (t70) cc_final: 0.6079 (t70) REVERT: F 233 LEU cc_start: 0.7932 (mp) cc_final: 0.7632 (mp) REVERT: F 244 ILE cc_start: 0.8174 (pt) cc_final: 0.7662 (tt) REVERT: F 255 ASN cc_start: 0.7728 (m110) cc_final: 0.7258 (m-40) REVERT: F 277 THR cc_start: 0.8147 (t) cc_final: 0.7368 (p) REVERT: F 306 ASN cc_start: 0.6878 (m-40) cc_final: 0.6567 (m-40) REVERT: F 310 LYS cc_start: 0.7535 (mmmt) cc_final: 0.7317 (mmmt) REVERT: F 348 GLN cc_start: 0.7622 (pt0) cc_final: 0.7161 (pm20) REVERT: F 382 CYS cc_start: 0.6808 (t) cc_final: 0.6294 (t) REVERT: F 383 MET cc_start: 0.7435 (tmm) cc_final: 0.6921 (tmm) REVERT: F 398 ASP cc_start: 0.7077 (t70) cc_final: 0.6851 (t0) REVERT: F 405 TYR cc_start: 0.7916 (t80) cc_final: 0.7497 (t80) REVERT: F 435 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7736 (mm-30) REVERT: F 436 LYS cc_start: 0.7741 (tmmt) cc_final: 0.7390 (tmmt) REVERT: O 5 VAL cc_start: 0.7693 (t) cc_final: 0.7488 (t) REVERT: O 8 GLN cc_start: 0.6490 (mt0) cc_final: 0.5962 (mt0) REVERT: O 65 LEU cc_start: 0.7626 (mp) cc_final: 0.7393 (mt) REVERT: O 92 PHE cc_start: 0.7697 (p90) cc_final: 0.7252 (p90) REVERT: O 128 ASP cc_start: 0.6025 (t70) cc_final: 0.5749 (t70) REVERT: O 191 GLN cc_start: 0.6818 (mp-120) cc_final: 0.6341 (mp-120) REVERT: O 195 ASN cc_start: 0.6331 (m-40) cc_final: 0.6022 (m-40) REVERT: O 241 ARG cc_start: 0.6396 (mtm110) cc_final: 0.6050 (mtp180) REVERT: O 245 GLN cc_start: 0.8127 (mt0) cc_final: 0.7328 (mm-40) REVERT: O 247 ASN cc_start: 0.6812 (m110) cc_final: 0.6592 (m110) REVERT: O 257 MET cc_start: 0.6053 (mmm) cc_final: 0.5581 (mmm) REVERT: O 267 MET cc_start: 0.6948 (ttp) cc_final: 0.6601 (ttp) REVERT: O 281 TYR cc_start: 0.7294 (m-80) cc_final: 0.6951 (t80) REVERT: O 288 GLU cc_start: 0.6545 (tt0) cc_final: 0.6294 (tt0) REVERT: O 296 SER cc_start: 0.7898 (m) cc_final: 0.7541 (t) REVERT: O 323 MET cc_start: 0.6965 (mmm) cc_final: 0.6720 (tpt) REVERT: O 376 GLU cc_start: 0.7110 (mp0) cc_final: 0.6907 (mp0) REVERT: O 384 GLN cc_start: 0.6903 (mt0) cc_final: 0.6407 (mt0) REVERT: O 407 GLU cc_start: 0.7525 (mt-10) cc_final: 0.6672 (mt-10) REVERT: O 417 ASP cc_start: 0.6218 (m-30) cc_final: 0.5711 (t0) REVERT: X 54 SER cc_start: 0.8074 (t) cc_final: 0.7703 (p) REVERT: X 154 SER cc_start: 0.6768 (t) cc_final: 0.6554 (p) REVERT: X 199 GLU cc_start: 0.6025 (OUTLIER) cc_final: 0.5669 (pm20) REVERT: X 238 VAL cc_start: 0.5721 (p) cc_final: 0.5497 (t) REVERT: X 282 MET cc_start: 0.7709 (tpt) cc_final: 0.7140 (tpp) REVERT: X 287 GLN cc_start: 0.7151 (tm-30) cc_final: 0.6759 (tm-30) REVERT: X 317 LEU cc_start: 0.7194 (mt) cc_final: 0.6991 (mt) REVERT: X 327 ASN cc_start: 0.1717 (OUTLIER) cc_final: 0.0861 (p0) REVERT: G 3 GLU cc_start: 0.5359 (mp0) cc_final: 0.4661 (mp0) REVERT: G 14 VAL cc_start: 0.7904 (p) cc_final: 0.7564 (t) REVERT: G 22 GLU cc_start: 0.7352 (tm-30) cc_final: 0.7039 (tp30) REVERT: G 54 SER cc_start: 0.7910 (p) cc_final: 0.7664 (p) REVERT: G 83 GLU cc_start: 0.7006 (OUTLIER) cc_final: 0.6457 (tp30) REVERT: G 91 GLN cc_start: 0.7260 (mm110) cc_final: 0.6653 (mm110) REVERT: G 103 GLU cc_start: 0.6077 (OUTLIER) cc_final: 0.5565 (tm-30) REVERT: G 108 ASN cc_start: 0.6682 (t0) cc_final: 0.5736 (t0) REVERT: G 119 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7221 (pp20) REVERT: G 136 THR cc_start: 0.7843 (OUTLIER) cc_final: 0.7345 (p) REVERT: G 139 GLN cc_start: 0.7424 (mm-40) cc_final: 0.6979 (mp10) REVERT: G 162 ARG cc_start: 0.7028 (mtp180) cc_final: 0.6684 (mtt180) REVERT: G 182 GLN cc_start: 0.6552 (pm20) cc_final: 0.6319 (pm20) REVERT: G 194 ILE cc_start: 0.8525 (tt) cc_final: 0.8317 (tp) REVERT: G 211 ASP cc_start: 0.6458 (t70) cc_final: 0.6180 (t0) REVERT: G 215 ILE cc_start: 0.7909 (tt) cc_final: 0.7600 (tp) REVERT: G 230 TYR cc_start: 0.6948 (m-80) cc_final: 0.6548 (m-80) REVERT: G 233 LEU cc_start: 0.7300 (mp) cc_final: 0.6952 (tt) REVERT: G 270 ARG cc_start: 0.7134 (mtm180) cc_final: 0.6882 (tpp80) REVERT: G 282 ILE cc_start: 0.8284 (mm) cc_final: 0.8034 (mm) REVERT: G 340 THR cc_start: 0.7845 (p) cc_final: 0.7633 (p) REVERT: G 378 GLN cc_start: 0.7949 (mm110) cc_final: 0.7687 (mm-40) REVERT: G 379 ARG cc_start: 0.7446 (ptp90) cc_final: 0.7043 (ptp-170) REVERT: G 383 MET cc_start: 0.7212 (tmm) cc_final: 0.6718 (tmm) REVERT: G 398 ASP cc_start: 0.7382 (t70) cc_final: 0.6425 (t0) REVERT: G 419 MET cc_start: 0.4022 (mmp) cc_final: 0.3682 (mmt) REVERT: G 434 LEU cc_start: 0.7596 (tt) cc_final: 0.7349 (mt) REVERT: P 12 CYS cc_start: 0.5896 (t) cc_final: 0.4985 (t) REVERT: P 14 ASN cc_start: 0.6898 (m-40) cc_final: 0.6198 (m110) REVERT: P 15 GLN cc_start: 0.7008 (mm-40) cc_final: 0.6625 (tp-100) REVERT: P 19 LYS cc_start: 0.8062 (tppt) cc_final: 0.7760 (tppt) REVERT: P 22 GLU cc_start: 0.7125 (tm-30) cc_final: 0.6487 (tp30) REVERT: P 36 TYR cc_start: 0.7659 (t80) cc_final: 0.7449 (t80) REVERT: P 47 ILE cc_start: 0.8521 (tt) cc_final: 0.8212 (mt) REVERT: P 60 VAL cc_start: 0.7905 (p) cc_final: 0.7702 (t) REVERT: P 68 LEU cc_start: 0.7395 (mt) cc_final: 0.7192 (mm) REVERT: P 74 ASP cc_start: 0.7267 (m-30) cc_final: 0.6940 (m-30) REVERT: P 122 LYS cc_start: 0.8267 (ttpt) cc_final: 0.8032 (tttt) REVERT: P 123 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7907 (mm-30) REVERT: P 154 LYS cc_start: 0.7524 (mmtt) cc_final: 0.6934 (mtpp) REVERT: P 174 LYS cc_start: 0.7642 (mppt) cc_final: 0.7148 (mppt) REVERT: P 177 ASP cc_start: 0.7408 (m-30) cc_final: 0.6922 (m-30) REVERT: P 197 ASP cc_start: 0.8188 (m-30) cc_final: 0.7816 (m-30) REVERT: P 198 GLU cc_start: 0.6772 (mp0) cc_final: 0.6369 (mt-10) REVERT: P 200 TYR cc_start: 0.6755 (m-80) cc_final: 0.6523 (m-80) REVERT: P 207 LEU cc_start: 0.7851 (OUTLIER) cc_final: 0.7218 (tp) REVERT: P 208 TYR cc_start: 0.6368 (m-80) cc_final: 0.6039 (m-80) REVERT: P 225 LEU cc_start: 0.7283 (mt) cc_final: 0.6781 (mt) REVERT: P 245 GLN cc_start: 0.7740 (mt0) cc_final: 0.7325 (mm-40) REVERT: P 257 MET cc_start: 0.7465 (mmm) cc_final: 0.7010 (mmm) REVERT: P 264 HIS cc_start: 0.7393 (p-80) cc_final: 0.7128 (p-80) REVERT: P 276 ARG cc_start: 0.7077 (tpt90) cc_final: 0.6787 (tpt90) REVERT: P 296 SER cc_start: 0.8505 (m) cc_final: 0.8221 (t) REVERT: P 303 CYS cc_start: 0.7489 (m) cc_final: 0.7166 (m) REVERT: P 318 ARG cc_start: 0.7454 (mtp180) cc_final: 0.7088 (ttp-170) REVERT: P 321 MET cc_start: 0.7590 (ptp) cc_final: 0.7371 (ptm) REVERT: P 323 MET cc_start: 0.7509 (mmm) cc_final: 0.6143 (tpt) REVERT: P 327 ASP cc_start: 0.7223 (m-30) cc_final: 0.6804 (m-30) REVERT: P 355 ASP cc_start: 0.7649 (m-30) cc_final: 0.7428 (m-30) REVERT: P 379 LYS cc_start: 0.7701 (ttmt) cc_final: 0.6503 (ttpp) REVERT: P 383 GLU cc_start: 0.7427 (mt-10) cc_final: 0.6962 (mt-10) REVERT: P 385 PHE cc_start: 0.8013 (t80) cc_final: 0.7642 (t80) REVERT: P 407 GLU cc_start: 0.6550 (mt-10) cc_final: 0.6002 (mt-10) REVERT: Z 9 ILE cc_start: 0.7021 (mt) cc_final: 0.6732 (mt) REVERT: Z 48 PHE cc_start: 0.5619 (m-80) cc_final: 0.5344 (m-80) REVERT: Z 60 GLN cc_start: 0.7267 (mt0) cc_final: 0.6907 (tp40) REVERT: Z 64 ASP cc_start: 0.5624 (m-30) cc_final: 0.5070 (p0) REVERT: Z 131 LYS cc_start: 0.5890 (pttt) cc_final: 0.5532 (ptmm) REVERT: Z 154 SER cc_start: 0.7652 (t) cc_final: 0.7201 (p) REVERT: Z 157 GLU cc_start: 0.6408 (mt-10) cc_final: 0.6173 (mt-10) REVERT: Z 180 MET cc_start: 0.7297 (mmt) cc_final: 0.7091 (mmt) REVERT: Z 185 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7034 (mt-10) REVERT: Z 199 GLU cc_start: 0.5410 (OUTLIER) cc_final: 0.4939 (pp20) REVERT: Z 265 ILE cc_start: 0.7795 (mm) cc_final: 0.7483 (tp) REVERT: Z 282 MET cc_start: 0.7539 (tpt) cc_final: 0.7238 (tpt) REVERT: Z 300 ILE cc_start: 0.4555 (pt) cc_final: 0.3953 (mt) REVERT: Z 311 GLU cc_start: 0.7166 (pm20) cc_final: 0.6896 (mp0) REVERT: Z 313 LYS cc_start: 0.7403 (mtmt) cc_final: 0.7156 (tptt) REVERT: H 36 MET cc_start: 0.6267 (mmt) cc_final: 0.5639 (tmm) REVERT: H 75 ASP cc_start: 0.6020 (t0) cc_final: 0.5745 (t0) REVERT: H 108 ASN cc_start: 0.7022 (t0) cc_final: 0.6423 (t0) REVERT: H 116 ILE cc_start: 0.8269 (mm) cc_final: 0.7904 (mm) REVERT: H 169 LYS cc_start: 0.7265 (pptt) cc_final: 0.6709 (tppt) REVERT: H 189 GLU cc_start: 0.6240 (pm20) cc_final: 0.5899 (pm20) REVERT: H 192 ASN cc_start: 0.7808 (m-40) cc_final: 0.7569 (m-40) REVERT: H 198 HIS cc_start: 0.6179 (t-90) cc_final: 0.5945 (t-90) REVERT: H 215 ILE cc_start: 0.7176 (tt) cc_final: 0.6907 (tt) REVERT: H 230 TYR cc_start: 0.7227 (m-80) cc_final: 0.6896 (m-80) REVERT: H 235 ARG cc_start: 0.6295 (mtt-85) cc_final: 0.6075 (mtt-85) REVERT: H 239 GLN cc_start: 0.7528 (tp40) cc_final: 0.7196 (mm-40) REVERT: H 291 GLN cc_start: 0.5614 (tt0) cc_final: 0.5244 (mm-40) REVERT: H 314 ARG cc_start: 0.7561 (mtt90) cc_final: 0.6923 (mtt90) REVERT: H 319 MET cc_start: 0.5931 (tpt) cc_final: 0.5189 (tpt) REVERT: H 322 CYS cc_start: 0.7372 (t) cc_final: 0.6832 (t) REVERT: H 326 ARG cc_start: 0.7332 (mtp180) cc_final: 0.6263 (mmm-85) REVERT: H 350 VAL cc_start: 0.8468 (t) cc_final: 0.7512 (m) REVERT: H 358 LYS cc_start: 0.7528 (ttmm) cc_final: 0.7143 (mmtt) REVERT: H 383 MET cc_start: 0.5550 (tmm) cc_final: 0.5128 (tmm) REVERT: H 384 LEU cc_start: 0.6931 (mm) cc_final: 0.6599 (mm) REVERT: H 386 ASN cc_start: 0.6453 (t0) cc_final: 0.6253 (t0) REVERT: H 390 ILE cc_start: 0.8342 (mm) cc_final: 0.8112 (mm) REVERT: H 413 TRP cc_start: 0.7038 (m100) cc_final: 0.5634 (m100) REVERT: H 414 TYR cc_start: 0.7673 (m-80) cc_final: 0.7406 (m-10) REVERT: H 423 GLU cc_start: 0.7093 (pm20) cc_final: 0.6721 (pm20) REVERT: H 431 MET cc_start: 0.7000 (tpp) cc_final: 0.5738 (tpp) REVERT: H 436 LYS cc_start: 0.7950 (tmmt) cc_final: 0.7627 (tmmt) REVERT: R 21 TRP cc_start: 0.7352 (m100) cc_final: 0.4461 (m100) REVERT: R 22 GLU cc_start: 0.5994 (tm-30) cc_final: 0.5775 (tm-30) REVERT: R 48 ASN cc_start: 0.6856 (p0) cc_final: 0.5549 (t0) REVERT: R 49 VAL cc_start: 0.6893 (p) cc_final: 0.6623 (t) REVERT: R 53 GLU cc_start: 0.5620 (tm-30) cc_final: 0.5292 (tm-30) REVERT: R 59 TYR cc_start: 0.6664 (m-80) cc_final: 0.6203 (m-80) REVERT: R 117 LEU cc_start: 0.6780 (tp) cc_final: 0.6402 (mt) REVERT: R 167 PHE cc_start: 0.7433 (m-80) cc_final: 0.6929 (m-10) REVERT: R 174 LYS cc_start: 0.7978 (mppt) cc_final: 0.7579 (mppt) REVERT: R 180 VAL cc_start: 0.6934 (OUTLIER) cc_final: 0.6726 (t) REVERT: R 190 HIS cc_start: 0.7431 (t70) cc_final: 0.7039 (t70) REVERT: R 204 ASN cc_start: 0.7705 (m-40) cc_final: 0.7432 (m-40) REVERT: R 233 MET cc_start: 0.6935 (mtp) cc_final: 0.6600 (mtp) REVERT: R 245 GLN cc_start: 0.7440 (mt0) cc_final: 0.6579 (mp10) REVERT: R 257 MET cc_start: 0.6535 (mmm) cc_final: 0.6230 (mmm) REVERT: R 264 HIS cc_start: 0.6977 (p-80) cc_final: 0.6613 (p-80) REVERT: R 270 PHE cc_start: 0.7294 (t80) cc_final: 0.6997 (t80) REVERT: R 289 LEU cc_start: 0.7014 (mp) cc_final: 0.6461 (mp) REVERT: R 290 THR cc_start: 0.8068 (m) cc_final: 0.7868 (p) REVERT: R 295 ASP cc_start: 0.7909 (t70) cc_final: 0.7573 (t70) REVERT: R 298 ASN cc_start: 0.8003 (t0) cc_final: 0.7513 (t0) REVERT: R 318 ARG cc_start: 0.6854 (mtp180) cc_final: 0.6538 (ttm170) REVERT: R 385 PHE cc_start: 0.7802 (t80) cc_final: 0.7436 (t80) REVERT: R 388 MET cc_start: 0.7424 (mtp) cc_final: 0.7167 (mtm) REVERT: R 392 LYS cc_start: 0.7083 (mtmm) cc_final: 0.6707 (mtmm) REVERT: R 421 GLU cc_start: 0.7049 (pt0) cc_final: 0.6711 (pt0) REVERT: a 12 MET cc_start: 0.4407 (mtt) cc_final: 0.4067 (mtp) REVERT: a 59 GLU cc_start: 0.6291 (mt-10) cc_final: 0.6046 (pm20) REVERT: a 108 ILE cc_start: 0.7353 (mt) cc_final: 0.6829 (mt) REVERT: a 166 LYS cc_start: 0.7494 (tmmt) cc_final: 0.7061 (tmmt) REVERT: a 170 GLU cc_start: 0.4205 (mm-30) cc_final: 0.3904 (mm-30) REVERT: a 253 ASN cc_start: 0.5850 (p0) cc_final: 0.5471 (m-40) outliers start: 194 outliers final: 58 residues processed: 3375 average time/residue: 0.7952 time to fit residues: 4541.2601 Evaluate side-chains 3011 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 2932 time to evaluate : 7.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 881 optimal weight: 3.9990 chunk 791 optimal weight: 0.0270 chunk 439 optimal weight: 10.0000 chunk 270 optimal weight: 0.9990 chunk 533 optimal weight: 8.9990 chunk 422 optimal weight: 5.9990 chunk 818 optimal weight: 4.9990 chunk 316 optimal weight: 6.9990 chunk 497 optimal weight: 0.2980 chunk 609 optimal weight: 2.9990 chunk 948 optimal weight: 9.9990 overall best weight: 1.6644 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 18 ASN I 28 HIS I 56 ASN I 222 ASN I 262 GLN I 306 ASN I 335 ASN I 348 GLN Q 100 ASN Q 137 HIS Q 247 ASN ** Q 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 218 GLN A 222 ASN A 262 GLN A 291 GLN A 348 GLN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 HIS J 247 ASN ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 214 GLN S 218 GLN B 222 ASN B 262 GLN B 348 GLN K 137 HIS ** K 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 370 ASN K 423 GLN T 156 HIS T 218 GLN ** C 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 232 ASN C 262 GLN C 306 ASN ** C 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 137 HIS L 190 HIS ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 370 ASN ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 218 GLN D 8 HIS D 262 GLN D 335 ASN M 99 ASN ** M 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 HIS M 247 ASN M 396 HIS V 218 GLN E 262 GLN N 89 ASN ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 HIS N 247 ASN W 156 HIS W 214 GLN W 218 GLN W 253 ASN F 139 GLN F 262 GLN F 289 HIS F 335 ASN ** O 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 424 GLN O 426 GLN X 86 GLN X 117 ASN ** X 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 218 GLN ** G 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 HIS G 134 GLN G 262 GLN ** G 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 HIS P 190 HIS P 247 ASN ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 396 HIS Z 218 GLN ** Z 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 262 GLN ** R 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 137 HIS ** R 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 156 HIS a 218 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6394 moved from start: 0.2756 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 85851 Z= 0.216 Angle : 0.590 10.347 116424 Z= 0.304 Chirality : 0.044 0.191 12816 Planarity : 0.004 0.068 15075 Dihedral : 10.733 161.534 12231 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 0.07 % Allowed : 3.00 % Favored : 96.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -1.96 (0.07), residues: 10530 helix: -0.78 (0.07), residues: 4104 sheet: -1.26 (0.13), residues: 1467 loop : -1.69 (0.08), residues: 4959 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP K 344 HIS 0.011 0.001 HIS F 289 PHE 0.024 0.002 PHE S 33 TYR 0.032 0.002 TYR F 178 ARG 0.016 0.001 ARG U 278 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3067 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 3061 time to evaluate : 6.877 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: I 20 CYS cc_start: 0.8074 (t) cc_final: 0.6026 (t) REVERT: I 24 TYR cc_start: 0.7230 (m-10) cc_final: 0.6539 (m-80) REVERT: I 28 HIS cc_start: 0.7343 (m-70) cc_final: 0.6511 (m-70) REVERT: I 31 GLN cc_start: 0.7084 (mt0) cc_final: 0.6602 (mt0) REVERT: I 75 ASP cc_start: 0.6414 (t0) cc_final: 0.6031 (t0) REVERT: I 108 ASN cc_start: 0.7027 (t0) cc_final: 0.6339 (t0) REVERT: I 113 HIS cc_start: 0.6924 (t-90) cc_final: 0.6716 (t-90) REVERT: I 119 GLU cc_start: 0.7611 (pp20) cc_final: 0.7300 (pp20) REVERT: I 121 ILE cc_start: 0.8162 (pt) cc_final: 0.7896 (pt) REVERT: I 134 GLN cc_start: 0.8384 (tm-30) cc_final: 0.8130 (tp-100) REVERT: I 139 GLN cc_start: 0.7567 (mm-40) cc_final: 0.7151 (mp10) REVERT: I 155 PHE cc_start: 0.7339 (t80) cc_final: 0.6746 (t80) REVERT: I 158 LEU cc_start: 0.8270 (tp) cc_final: 0.8064 (tp) REVERT: I 184 SER cc_start: 0.6692 (t) cc_final: 0.6373 (t) REVERT: I 189 GLU cc_start: 0.6409 (pm20) cc_final: 0.6089 (pm20) REVERT: I 191 TYR cc_start: 0.7623 (m-80) cc_final: 0.7222 (m-80) REVERT: I 194 ILE cc_start: 0.8739 (tt) cc_final: 0.8514 (tp) REVERT: I 211 ASP cc_start: 0.6937 (t70) cc_final: 0.6531 (t0) REVERT: I 218 ILE cc_start: 0.8123 (mt) cc_final: 0.7893 (mm) REVERT: I 223 LEU cc_start: 0.7259 (tp) cc_final: 0.6888 (tp) REVERT: I 230 TYR cc_start: 0.7285 (m-10) cc_final: 0.7017 (m-80) REVERT: I 232 ASN cc_start: 0.6680 (m110) cc_final: 0.6184 (m110) REVERT: I 249 ARG cc_start: 0.7467 (mtm110) cc_final: 0.6738 (ptm-80) REVERT: I 261 PHE cc_start: 0.7817 (m-10) cc_final: 0.7509 (m-10) REVERT: I 298 THR cc_start: 0.7824 (m) cc_final: 0.7200 (p) REVERT: I 308 MET cc_start: 0.7887 (mmm) cc_final: 0.7324 (mtp) REVERT: I 312 ASP cc_start: 0.7000 (t70) cc_final: 0.6611 (t70) REVERT: I 323 LEU cc_start: 0.7960 (mp) cc_final: 0.7752 (mp) REVERT: I 344 LYS cc_start: 0.8282 (ttmt) cc_final: 0.8026 (mtpp) REVERT: I 359 VAL cc_start: 0.8514 (p) cc_final: 0.8248 (t) REVERT: I 362 ASN cc_start: 0.7710 (t0) cc_final: 0.7358 (t0) REVERT: I 378 GLN cc_start: 0.7554 (mm110) cc_final: 0.7307 (mm110) REVERT: I 379 ARG cc_start: 0.7407 (ptp90) cc_final: 0.7147 (mtp180) REVERT: I 383 MET cc_start: 0.6975 (tmm) cc_final: 0.6327 (tmm) REVERT: I 394 TRP cc_start: 0.7209 (m100) cc_final: 0.6781 (m100) REVERT: I 398 ASP cc_start: 0.8047 (t70) cc_final: 0.7820 (t0) REVERT: I 404 MET cc_start: 0.6715 (mtm) cc_final: 0.6494 (mtm) REVERT: I 407 LYS cc_start: 0.7787 (mmmm) cc_final: 0.7579 (mmmm) REVERT: I 410 PHE cc_start: 0.8288 (m-10) cc_final: 0.8067 (m-10) REVERT: I 419 MET cc_start: 0.5753 (tpt) cc_final: 0.5351 (mmp) REVERT: I 431 MET cc_start: 0.7957 (tpp) cc_final: 0.6568 (tpt) REVERT: Q 14 ASN cc_start: 0.7412 (m-40) cc_final: 0.7045 (m-40) REVERT: Q 22 GLU cc_start: 0.7188 (tm-30) cc_final: 0.6717 (tm-30) REVERT: Q 66 VAL cc_start: 0.7379 (t) cc_final: 0.6994 (m) REVERT: Q 72 THR cc_start: 0.8094 (p) cc_final: 0.7534 (p) REVERT: Q 88 ASP cc_start: 0.6670 (t70) cc_final: 0.6402 (t70) REVERT: Q 116 VAL cc_start: 0.8722 (m) cc_final: 0.8516 (p) REVERT: Q 123 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7660 (mm-30) REVERT: Q 154 LYS cc_start: 0.7824 (mmtt) cc_final: 0.6326 (mmmm) REVERT: Q 157 GLU cc_start: 0.6889 (pp20) cc_final: 0.6238 (pp20) REVERT: Q 158 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6284 (mm-30) REVERT: Q 161 ASP cc_start: 0.7549 (p0) cc_final: 0.6998 (p0) REVERT: Q 164 MET cc_start: 0.7590 (tpp) cc_final: 0.6876 (tpp) REVERT: Q 165 ASN cc_start: 0.7245 (t0) cc_final: 0.6637 (t0) REVERT: Q 174 LYS cc_start: 0.7759 (mppt) cc_final: 0.7324 (mppt) REVERT: Q 181 GLU cc_start: 0.7333 (mt-10) cc_final: 0.7059 (mt-10) REVERT: Q 184 ASN cc_start: 0.7159 (m-40) cc_final: 0.6748 (m-40) REVERT: Q 191 GLN cc_start: 0.7674 (mp-120) cc_final: 0.7456 (mp-120) REVERT: Q 192 LEU cc_start: 0.8511 (mt) cc_final: 0.8307 (mt) REVERT: Q 198 GLU cc_start: 0.7016 (mt-10) cc_final: 0.6444 (tt0) REVERT: Q 210 ILE cc_start: 0.7236 (mm) cc_final: 0.7008 (mm) REVERT: Q 216 LYS cc_start: 0.5644 (mtmm) cc_final: 0.5154 (mtmm) REVERT: Q 256 ASN cc_start: 0.8253 (m-40) cc_final: 0.7719 (m110) REVERT: Q 257 MET cc_start: 0.7340 (mmm) cc_final: 0.6614 (mmm) REVERT: Q 264 HIS cc_start: 0.7911 (p-80) cc_final: 0.7292 (p-80) REVERT: Q 267 MET cc_start: 0.7498 (ttp) cc_final: 0.7196 (ttp) REVERT: Q 281 TYR cc_start: 0.7119 (m-80) cc_final: 0.6747 (m-10) REVERT: Q 288 GLU cc_start: 0.7410 (tt0) cc_final: 0.7128 (tt0) REVERT: Q 297 LYS cc_start: 0.7614 (mmtm) cc_final: 0.7166 (mmtm) REVERT: Q 312 THR cc_start: 0.7953 (t) cc_final: 0.7116 (p) REVERT: Q 331 LEU cc_start: 0.7505 (tp) cc_final: 0.7288 (tp) REVERT: Q 332 ASN cc_start: 0.7696 (m-40) cc_final: 0.7264 (m-40) REVERT: Q 355 ASP cc_start: 0.7630 (m-30) cc_final: 0.7213 (t70) REVERT: Q 379 LYS cc_start: 0.8143 (ttmt) cc_final: 0.7730 (ttmm) REVERT: Q 384 GLN cc_start: 0.7251 (mt0) cc_final: 0.6778 (mt0) REVERT: Q 388 MET cc_start: 0.7119 (mmm) cc_final: 0.6905 (mmm) REVERT: Q 396 HIS cc_start: 0.6911 (p90) cc_final: 0.6695 (p90) REVERT: Q 407 GLU cc_start: 0.6606 (mt-10) cc_final: 0.6171 (mt-10) REVERT: Y 20 GLU cc_start: 0.6780 (tm-30) cc_final: 0.6556 (tm-30) REVERT: Y 60 GLN cc_start: 0.7358 (mt0) cc_final: 0.6936 (tp40) REVERT: Y 82 PHE cc_start: 0.6416 (p90) cc_final: 0.6155 (p90) REVERT: Y 95 MET cc_start: 0.5764 (mmp) cc_final: 0.5385 (mmt) REVERT: Y 98 LYS cc_start: 0.6371 (tttm) cc_final: 0.6101 (tttm) REVERT: Y 154 SER cc_start: 0.7712 (t) cc_final: 0.7102 (p) REVERT: Y 166 LYS cc_start: 0.7699 (tmmt) cc_final: 0.6808 (mttp) REVERT: Y 185 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7418 (mt-10) REVERT: Y 197 MET cc_start: 0.7893 (mmm) cc_final: 0.7426 (mmm) REVERT: Y 199 GLU cc_start: 0.7318 (pm20) cc_final: 0.7067 (pp20) REVERT: Y 205 HIS cc_start: 0.6079 (m-70) cc_final: 0.5832 (m-70) REVERT: Y 256 LYS cc_start: 0.7064 (tptp) cc_final: 0.6780 (tppp) REVERT: Y 282 MET cc_start: 0.7781 (tpt) cc_final: 0.7573 (tpt) REVERT: Y 311 GLU cc_start: 0.7919 (pm20) cc_final: 0.7582 (mp0) REVERT: Y 313 LYS cc_start: 0.8077 (mtmt) cc_final: 0.7849 (tptt) REVERT: A 20 CYS cc_start: 0.8120 (t) cc_final: 0.7489 (t) REVERT: A 24 TYR cc_start: 0.7180 (m-80) cc_final: 0.6928 (m-80) REVERT: A 83 GLU cc_start: 0.7439 (tm-30) cc_final: 0.7044 (tm-30) REVERT: A 91 GLN cc_start: 0.6948 (mm110) cc_final: 0.6343 (mm110) REVERT: A 107 ASN cc_start: 0.6445 (m-40) cc_final: 0.5934 (m-40) REVERT: A 108 ASN cc_start: 0.7496 (t0) cc_final: 0.6849 (t0) REVERT: A 119 GLU cc_start: 0.7943 (pp20) cc_final: 0.7727 (pp20) REVERT: A 131 LEU cc_start: 0.8168 (mm) cc_final: 0.7856 (mt) REVERT: A 198 HIS cc_start: 0.6628 (t-90) cc_final: 0.6248 (t-90) REVERT: A 218 ILE cc_start: 0.8346 (mt) cc_final: 0.7918 (mm) REVERT: A 230 TYR cc_start: 0.6862 (m-80) cc_final: 0.6563 (m-80) REVERT: A 239 GLN cc_start: 0.7744 (tp40) cc_final: 0.7369 (tp40) REVERT: A 290 GLU cc_start: 0.5194 (tm-30) cc_final: 0.4587 (tm-30) REVERT: A 308 MET cc_start: 0.7422 (mmm) cc_final: 0.6973 (mmm) REVERT: A 309 VAL cc_start: 0.8312 (p) cc_final: 0.8090 (p) REVERT: A 319 MET cc_start: 0.5294 (tpt) cc_final: 0.4868 (tpt) REVERT: A 322 CYS cc_start: 0.7808 (t) cc_final: 0.7550 (t) REVERT: A 379 ARG cc_start: 0.7945 (ptm160) cc_final: 0.7715 (mtp180) REVERT: A 390 ILE cc_start: 0.8087 (mm) cc_final: 0.7687 (tp) REVERT: A 419 MET cc_start: 0.6429 (tpt) cc_final: 0.5869 (mmt) REVERT: A 431 MET cc_start: 0.7864 (mmp) cc_final: 0.7477 (mmp) REVERT: J 3 GLU cc_start: 0.6550 (mm-30) cc_final: 0.6188 (mm-30) REVERT: J 6 HIS cc_start: 0.7349 (t70) cc_final: 0.7075 (t70) REVERT: J 22 GLU cc_start: 0.6573 (tm-30) cc_final: 0.6061 (tm-30) REVERT: J 46 ARG cc_start: 0.7820 (tpp80) cc_final: 0.7605 (tpp80) REVERT: J 62 ARG cc_start: 0.6581 (mtm-85) cc_final: 0.5922 (mpp80) REVERT: J 83 GLN cc_start: 0.7500 (mp-120) cc_final: 0.7089 (mp-120) REVERT: J 86 ARG cc_start: 0.7197 (ttp-110) cc_final: 0.6978 (ttp-110) REVERT: J 88 ASP cc_start: 0.7818 (t0) cc_final: 0.7611 (t0) REVERT: J 92 PHE cc_start: 0.7462 (p90) cc_final: 0.7204 (p90) REVERT: J 106 TYR cc_start: 0.7594 (m-80) cc_final: 0.7249 (m-10) REVERT: J 123 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7642 (mm-30) REVERT: J 134 GLN cc_start: 0.6958 (tt0) cc_final: 0.6475 (tt0) REVERT: J 153 SER cc_start: 0.8320 (t) cc_final: 0.8088 (t) REVERT: J 154 LYS cc_start: 0.8550 (mmtt) cc_final: 0.8283 (mmtm) REVERT: J 181 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7163 (mt-10) REVERT: J 187 LEU cc_start: 0.7967 (mt) cc_final: 0.7685 (mt) REVERT: J 191 GLN cc_start: 0.8521 (mm110) cc_final: 0.8219 (mm-40) REVERT: J 192 LEU cc_start: 0.8177 (mt) cc_final: 0.7955 (mm) REVERT: J 195 ASN cc_start: 0.7506 (m-40) cc_final: 0.7276 (m-40) REVERT: J 204 ASN cc_start: 0.7940 (m-40) cc_final: 0.7322 (m-40) REVERT: J 209 ASP cc_start: 0.6789 (m-30) cc_final: 0.6578 (m-30) REVERT: J 216 LYS cc_start: 0.6073 (mtmt) cc_final: 0.5747 (mtmt) REVERT: J 233 MET cc_start: 0.7192 (mtp) cc_final: 0.6850 (mtp) REVERT: J 245 GLN cc_start: 0.7609 (mt0) cc_final: 0.6910 (mt0) REVERT: J 257 MET cc_start: 0.6643 (mmm) cc_final: 0.6181 (mmm) REVERT: J 267 MET cc_start: 0.7375 (ttp) cc_final: 0.6701 (ttp) REVERT: J 273 LEU cc_start: 0.7422 (mt) cc_final: 0.7127 (mt) REVERT: J 281 TYR cc_start: 0.6769 (m-80) cc_final: 0.6486 (m-10) REVERT: J 290 THR cc_start: 0.8157 (m) cc_final: 0.7912 (p) REVERT: J 292 GLN cc_start: 0.8187 (tt0) cc_final: 0.7893 (tt0) REVERT: J 293 MET cc_start: 0.6900 (ttt) cc_final: 0.6689 (ttt) REVERT: J 295 ASP cc_start: 0.7534 (t70) cc_final: 0.7219 (t70) REVERT: J 299 MET cc_start: 0.6770 (mmp) cc_final: 0.6054 (mmp) REVERT: J 303 CYS cc_start: 0.7151 (m) cc_final: 0.6733 (m) REVERT: J 312 THR cc_start: 0.7736 (t) cc_final: 0.6898 (m) REVERT: J 323 MET cc_start: 0.7642 (mmm) cc_final: 0.6784 (tmm) REVERT: J 330 MET cc_start: 0.6798 (mmm) cc_final: 0.6551 (mmp) REVERT: J 331 LEU cc_start: 0.8097 (tp) cc_final: 0.7801 (tp) REVERT: J 332 ASN cc_start: 0.8286 (m-40) cc_final: 0.7982 (m-40) REVERT: J 353 VAL cc_start: 0.8182 (m) cc_final: 0.7848 (m) REVERT: J 379 LYS cc_start: 0.8053 (ttmt) cc_final: 0.7752 (ttmt) REVERT: J 404 ASP cc_start: 0.7849 (t0) cc_final: 0.7089 (t70) REVERT: J 407 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6514 (mt-10) REVERT: J 421 GLU cc_start: 0.7523 (pt0) cc_final: 0.6694 (pt0) REVERT: J 422 TYR cc_start: 0.7226 (m-80) cc_final: 0.6734 (m-80) REVERT: S 10 LYS cc_start: 0.5965 (mttt) cc_final: 0.5744 (mptt) REVERT: S 60 GLN cc_start: 0.6437 (tm-30) cc_final: 0.6081 (tm-30) REVERT: S 122 MET cc_start: 0.4219 (mmm) cc_final: 0.3691 (mmm) REVERT: S 154 SER cc_start: 0.6904 (t) cc_final: 0.6638 (t) REVERT: S 166 LYS cc_start: 0.7699 (tmmt) cc_final: 0.7183 (tmmt) REVERT: S 197 MET cc_start: 0.6057 (mmm) cc_final: 0.5829 (mmm) REVERT: S 206 SER cc_start: 0.6918 (m) cc_final: 0.6410 (t) REVERT: S 211 ASN cc_start: 0.6740 (m-40) cc_final: 0.6486 (m-40) REVERT: S 253 ASN cc_start: 0.6495 (p0) cc_final: 0.5997 (m-40) REVERT: S 275 VAL cc_start: 0.7917 (t) cc_final: 0.7625 (t) REVERT: S 282 MET cc_start: 0.8043 (tpt) cc_final: 0.7423 (tpt) REVERT: S 286 LEU cc_start: 0.7991 (mm) cc_final: 0.7706 (mm) REVERT: S 313 LYS cc_start: 0.7802 (mtmt) cc_final: 0.7578 (mtmt) REVERT: B 14 VAL cc_start: 0.7754 (p) cc_final: 0.7298 (m) REVERT: B 18 ASN cc_start: 0.7741 (m-40) cc_final: 0.7464 (m-40) REVERT: B 22 GLU cc_start: 0.7293 (tm-30) cc_final: 0.7070 (tp30) REVERT: B 91 GLN cc_start: 0.7786 (mm110) cc_final: 0.7177 (mp10) REVERT: B 96 GLU cc_start: 0.6467 (tt0) cc_final: 0.6095 (tt0) REVERT: B 108 ASN cc_start: 0.7447 (t0) cc_final: 0.7044 (t0) REVERT: B 116 ILE cc_start: 0.8423 (mm) cc_final: 0.8183 (mm) REVERT: B 121 ILE cc_start: 0.8446 (pt) cc_final: 0.8176 (pt) REVERT: B 131 LEU cc_start: 0.8517 (mm) cc_final: 0.8189 (mt) REVERT: B 161 GLU cc_start: 0.7256 (tm-30) cc_final: 0.6971 (tm-30) REVERT: B 175 PHE cc_start: 0.6974 (m-80) cc_final: 0.6627 (m-10) REVERT: B 192 ASN cc_start: 0.8376 (m-40) cc_final: 0.8142 (m-40) REVERT: B 194 ILE cc_start: 0.8651 (tt) cc_final: 0.8427 (mm) REVERT: B 195 LEU cc_start: 0.7959 (mt) cc_final: 0.7641 (mp) REVERT: B 209 MET cc_start: 0.7240 (mmm) cc_final: 0.6819 (mmm) REVERT: B 277 THR cc_start: 0.8306 (t) cc_final: 0.7472 (p) REVERT: B 278 TYR cc_start: 0.7685 (t80) cc_final: 0.7275 (t80) REVERT: B 306 ASN cc_start: 0.8024 (m110) cc_final: 0.7159 (m110) REVERT: B 308 MET cc_start: 0.8257 (mmm) cc_final: 0.7304 (mmm) REVERT: B 324 LEU cc_start: 0.8454 (mp) cc_final: 0.8080 (mp) REVERT: B 378 GLN cc_start: 0.7586 (mm110) cc_final: 0.6907 (mm110) REVERT: B 379 ARG cc_start: 0.7775 (ptp90) cc_final: 0.6933 (mtp180) REVERT: B 382 CYS cc_start: 0.7428 (t) cc_final: 0.7197 (t) REVERT: B 383 MET cc_start: 0.7228 (tmm) cc_final: 0.6987 (tmm) REVERT: B 386 ASN cc_start: 0.7609 (t0) cc_final: 0.6978 (t0) REVERT: B 436 LYS cc_start: 0.7493 (tmmt) cc_final: 0.7072 (tmtt) REVERT: K 8 GLN cc_start: 0.7352 (mt0) cc_final: 0.7087 (mt0) REVERT: K 24 ILE cc_start: 0.8194 (pt) cc_final: 0.7539 (mt) REVERT: K 47 ILE cc_start: 0.7560 (tt) cc_final: 0.7343 (tt) REVERT: K 49 VAL cc_start: 0.6593 (p) cc_final: 0.6341 (m) REVERT: K 59 TYR cc_start: 0.7109 (m-80) cc_final: 0.6714 (m-10) REVERT: K 65 LEU cc_start: 0.7567 (mp) cc_final: 0.7254 (mt) REVERT: K 68 LEU cc_start: 0.5657 (mt) cc_final: 0.5302 (mp) REVERT: K 73 MET cc_start: 0.8017 (mmt) cc_final: 0.7789 (mmt) REVERT: K 74 ASP cc_start: 0.7242 (m-30) cc_final: 0.6884 (m-30) REVERT: K 83 GLN cc_start: 0.7191 (mm-40) cc_final: 0.6982 (mm-40) REVERT: K 105 HIS cc_start: 0.6011 (t70) cc_final: 0.5476 (t70) REVERT: K 154 LYS cc_start: 0.7609 (mttp) cc_final: 0.7390 (mttp) REVERT: K 184 ASN cc_start: 0.8383 (m-40) cc_final: 0.7837 (m-40) REVERT: K 191 GLN cc_start: 0.7606 (mp-120) cc_final: 0.7031 (mp-120) REVERT: K 192 LEU cc_start: 0.7765 (mt) cc_final: 0.7280 (mt) REVERT: K 228 LEU cc_start: 0.7573 (tp) cc_final: 0.7206 (tp) REVERT: K 264 HIS cc_start: 0.7211 (p-80) cc_final: 0.6826 (p-80) REVERT: K 266 PHE cc_start: 0.7623 (m-10) cc_final: 0.6996 (m-10) REVERT: K 267 MET cc_start: 0.7523 (ttp) cc_final: 0.7201 (ttp) REVERT: K 288 GLU cc_start: 0.6690 (tt0) cc_final: 0.6452 (tt0) REVERT: K 293 MET cc_start: 0.6310 (mmm) cc_final: 0.6059 (mmm) REVERT: K 299 MET cc_start: 0.6989 (mmp) cc_final: 0.6236 (mmp) REVERT: K 318 ARG cc_start: 0.6727 (mtp180) cc_final: 0.6083 (ttm170) REVERT: K 323 MET cc_start: 0.7490 (mmm) cc_final: 0.6247 (tpp) REVERT: K 327 ASP cc_start: 0.6619 (m-30) cc_final: 0.5773 (m-30) REVERT: K 330 MET cc_start: 0.6593 (mmp) cc_final: 0.6103 (mmp) REVERT: K 353 VAL cc_start: 0.8201 (p) cc_final: 0.7924 (t) REVERT: K 355 ASP cc_start: 0.7930 (m-30) cc_final: 0.7707 (m-30) REVERT: K 366 THR cc_start: 0.7666 (m) cc_final: 0.7359 (p) REVERT: K 367 PHE cc_start: 0.7308 (t80) cc_final: 0.6416 (t80) REVERT: K 368 ILE cc_start: 0.7507 (mp) cc_final: 0.7300 (mp) REVERT: K 390 ARG cc_start: 0.7914 (tmt170) cc_final: 0.7114 (ttp80) REVERT: K 391 ARG cc_start: 0.5348 (ttp-110) cc_final: 0.4983 (ttp-110) REVERT: K 406 MET cc_start: 0.6711 (ptm) cc_final: 0.6203 (ppp) REVERT: K 407 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7161 (mt-10) REVERT: T 54 SER cc_start: 0.7747 (t) cc_final: 0.7542 (p) REVERT: T 59 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6341 (mm-30) REVERT: T 77 TYR cc_start: 0.6778 (m-80) cc_final: 0.6410 (m-80) REVERT: T 120 TYR cc_start: 0.5823 (m-10) cc_final: 0.5541 (m-80) REVERT: T 147 ASP cc_start: 0.7214 (t0) cc_final: 0.6412 (t0) REVERT: T 180 MET cc_start: 0.6127 (mpp) cc_final: 0.5838 (mpp) REVERT: T 282 MET cc_start: 0.8056 (tpt) cc_final: 0.7608 (tpt) REVERT: T 311 GLU cc_start: 0.7658 (pm20) cc_final: 0.7236 (pm20) REVERT: T 312 THR cc_start: 0.5835 (m) cc_final: 0.5554 (p) REVERT: C 91 GLN cc_start: 0.8130 (mp10) cc_final: 0.7855 (mp10) REVERT: C 96 GLU cc_start: 0.6699 (tt0) cc_final: 0.5943 (tp30) REVERT: C 108 ASN cc_start: 0.7397 (t0) cc_final: 0.7149 (t0) REVERT: C 113 HIS cc_start: 0.7761 (t-170) cc_final: 0.7539 (t-90) REVERT: C 118 LYS cc_start: 0.7822 (mttt) cc_final: 0.7377 (mttt) REVERT: C 124 VAL cc_start: 0.8990 (m) cc_final: 0.8750 (p) REVERT: C 139 GLN cc_start: 0.7821 (mm-40) cc_final: 0.7548 (mm110) REVERT: C 160 MET cc_start: 0.8126 (mmm) cc_final: 0.7583 (mmp) REVERT: C 161 GLU cc_start: 0.7345 (tm-30) cc_final: 0.6905 (tm-30) REVERT: C 192 ASN cc_start: 0.8238 (m-40) cc_final: 0.7856 (m-40) REVERT: C 194 ILE cc_start: 0.8640 (tt) cc_final: 0.8407 (tp) REVERT: C 195 LEU cc_start: 0.7971 (mt) cc_final: 0.7709 (mm) REVERT: C 202 GLU cc_start: 0.5669 (pm20) cc_final: 0.5390 (pm20) REVERT: C 209 MET cc_start: 0.7355 (mmm) cc_final: 0.6877 (mmm) REVERT: C 217 ASP cc_start: 0.6980 (t70) cc_final: 0.6592 (t70) REVERT: C 230 TYR cc_start: 0.7386 (m-80) cc_final: 0.6432 (m-80) REVERT: C 233 LEU cc_start: 0.8339 (mp) cc_final: 0.7887 (tt) REVERT: C 237 ILE cc_start: 0.6764 (tp) cc_final: 0.6399 (tt) REVERT: C 277 THR cc_start: 0.8346 (t) cc_final: 0.7784 (p) REVERT: C 333 ASP cc_start: 0.8298 (p0) cc_final: 0.8048 (p0) REVERT: C 348 GLN cc_start: 0.7873 (pt0) cc_final: 0.7663 (pt0) REVERT: C 378 GLN cc_start: 0.7921 (mm110) cc_final: 0.7715 (mm-40) REVERT: C 379 ARG cc_start: 0.7498 (ptp90) cc_final: 0.7154 (mtp180) REVERT: C 382 CYS cc_start: 0.7728 (t) cc_final: 0.7234 (t) REVERT: C 383 MET cc_start: 0.7388 (tmm) cc_final: 0.6776 (tmm) REVERT: C 404 MET cc_start: 0.6373 (mtm) cc_final: 0.6162 (mtm) REVERT: C 407 LYS cc_start: 0.7255 (mmmt) cc_final: 0.7040 (mmmm) REVERT: C 413 TRP cc_start: 0.7344 (m100) cc_final: 0.6543 (m100) REVERT: C 434 LEU cc_start: 0.8904 (tt) cc_final: 0.8528 (tp) REVERT: C 436 LYS cc_start: 0.7576 (tmmt) cc_final: 0.6992 (tmmt) REVERT: C 437 ASP cc_start: 0.7262 (m-30) cc_final: 0.6923 (m-30) REVERT: L 19 LYS cc_start: 0.7908 (mmpt) cc_final: 0.7545 (mmpt) REVERT: L 73 MET cc_start: 0.7866 (mmt) cc_final: 0.7226 (mmt) REVERT: L 74 ASP cc_start: 0.7223 (m-30) cc_final: 0.6932 (m-30) REVERT: L 88 ASP cc_start: 0.7123 (t70) cc_final: 0.6838 (t0) REVERT: L 100 ASN cc_start: 0.8045 (p0) cc_final: 0.7818 (p0) REVERT: L 164 MET cc_start: 0.7536 (tpp) cc_final: 0.6870 (tpp) REVERT: L 165 ASN cc_start: 0.7864 (t0) cc_final: 0.7604 (t0) REVERT: L 167 PHE cc_start: 0.6970 (m-80) cc_final: 0.5771 (m-80) REVERT: L 170 MET cc_start: 0.7613 (ptm) cc_final: 0.7169 (ptp) REVERT: L 174 LYS cc_start: 0.7958 (mppt) cc_final: 0.7741 (mppt) REVERT: L 191 GLN cc_start: 0.7429 (mp-120) cc_final: 0.6919 (mp-120) REVERT: L 257 MET cc_start: 0.6023 (mmm) cc_final: 0.5065 (mmm) REVERT: L 260 PHE cc_start: 0.8001 (m-80) cc_final: 0.7756 (m-10) REVERT: L 288 GLU cc_start: 0.7073 (tt0) cc_final: 0.6510 (tt0) REVERT: L 296 SER cc_start: 0.7821 (m) cc_final: 0.7532 (t) REVERT: L 323 MET cc_start: 0.7139 (tpp) cc_final: 0.6312 (tmm) REVERT: L 324 LYS cc_start: 0.6545 (tttm) cc_final: 0.6311 (tttm) REVERT: L 327 ASP cc_start: 0.6738 (m-30) cc_final: 0.6449 (m-30) REVERT: L 329 GLN cc_start: 0.7125 (mt0) cc_final: 0.6560 (mt0) REVERT: L 330 MET cc_start: 0.7085 (mmp) cc_final: 0.6606 (mmp) REVERT: L 344 TRP cc_start: 0.7166 (p-90) cc_final: 0.5677 (p-90) REVERT: L 384 GLN cc_start: 0.7622 (mt0) cc_final: 0.6881 (mp10) REVERT: L 407 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7814 (mt-10) REVERT: U 12 MET cc_start: 0.4305 (mtt) cc_final: 0.3849 (mtt) REVERT: U 59 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7035 (mm-30) REVERT: U 118 TYR cc_start: 0.6123 (t80) cc_final: 0.5759 (t80) REVERT: U 140 ASP cc_start: 0.6680 (t70) cc_final: 0.6335 (t0) REVERT: U 247 VAL cc_start: 0.7866 (m) cc_final: 0.7530 (p) REVERT: U 281 LYS cc_start: 0.7315 (ptpt) cc_final: 0.7041 (ptpt) REVERT: U 282 MET cc_start: 0.8034 (tpt) cc_final: 0.7647 (tpt) REVERT: U 307 TYR cc_start: 0.6347 (t80) cc_final: 0.6081 (t80) REVERT: U 312 THR cc_start: 0.6112 (m) cc_final: 0.5792 (p) REVERT: D 14 VAL cc_start: 0.7995 (p) cc_final: 0.7558 (m) REVERT: D 22 GLU cc_start: 0.7464 (tm-30) cc_final: 0.6823 (tm-30) REVERT: D 31 GLN cc_start: 0.6957 (mt0) cc_final: 0.6479 (mt0) REVERT: D 70 ARG cc_start: 0.8222 (ttp-110) cc_final: 0.7733 (ttp-110) REVERT: D 91 GLN cc_start: 0.7697 (mp10) cc_final: 0.7387 (mp10) REVERT: D 108 ASN cc_start: 0.7011 (t0) cc_final: 0.6249 (t0) REVERT: D 139 GLN cc_start: 0.7172 (mm-40) cc_final: 0.6932 (mp10) REVERT: D 155 PHE cc_start: 0.7386 (t80) cc_final: 0.6882 (t80) REVERT: D 161 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6965 (tm-30) REVERT: D 166 ASP cc_start: 0.7459 (t0) cc_final: 0.7043 (t70) REVERT: D 197 THR cc_start: 0.8395 (p) cc_final: 0.7901 (t) REVERT: D 205 ASP cc_start: 0.7345 (m-30) cc_final: 0.6869 (m-30) REVERT: D 232 ASN cc_start: 0.6999 (m110) cc_final: 0.6721 (m110) REVERT: D 254 LEU cc_start: 0.7248 (tp) cc_final: 0.7024 (tp) REVERT: D 255 ASN cc_start: 0.8124 (m110) cc_final: 0.7919 (m110) REVERT: D 319 MET cc_start: 0.6761 (tpt) cc_final: 0.6484 (tpt) REVERT: D 326 ARG cc_start: 0.7714 (ttm-80) cc_final: 0.7341 (ttm110) REVERT: D 348 GLN cc_start: 0.8578 (pt0) cc_final: 0.8205 (pt0) REVERT: D 358 LYS cc_start: 0.7604 (tppt) cc_final: 0.7383 (tppp) REVERT: D 379 ARG cc_start: 0.7421 (ptp90) cc_final: 0.7111 (ptp-170) REVERT: D 383 MET cc_start: 0.6812 (tmm) cc_final: 0.6157 (tmm) REVERT: D 394 TRP cc_start: 0.7607 (m100) cc_final: 0.7246 (m100) REVERT: D 410 PHE cc_start: 0.8162 (m-80) cc_final: 0.7814 (m-80) REVERT: D 423 GLU cc_start: 0.7389 (pm20) cc_final: 0.7086 (pm20) REVERT: D 431 MET cc_start: 0.7871 (tpp) cc_final: 0.7408 (tpp) REVERT: M 6 HIS cc_start: 0.7971 (t70) cc_final: 0.6980 (t70) REVERT: M 11 GLN cc_start: 0.5729 (tt0) cc_final: 0.5418 (tt0) REVERT: M 14 ASN cc_start: 0.6899 (m-40) cc_final: 0.6040 (m-40) REVERT: M 15 GLN cc_start: 0.7677 (mm-40) cc_final: 0.7449 (tp-100) REVERT: M 16 ILE cc_start: 0.8600 (pt) cc_final: 0.8378 (pt) REVERT: M 22 GLU cc_start: 0.7295 (tm-30) cc_final: 0.6951 (tm-30) REVERT: M 31 ASP cc_start: 0.7498 (t70) cc_final: 0.6798 (t70) REVERT: M 73 MET cc_start: 0.7534 (mmt) cc_final: 0.7304 (mmt) REVERT: M 74 ASP cc_start: 0.7337 (m-30) cc_final: 0.6821 (m-30) REVERT: M 86 ARG cc_start: 0.7778 (ttm-80) cc_final: 0.7176 (mmt180) REVERT: M 103 LYS cc_start: 0.7763 (mttt) cc_final: 0.7475 (mttm) REVERT: M 147 MET cc_start: 0.6140 (tmm) cc_final: 0.5626 (tmm) REVERT: M 154 LYS cc_start: 0.8146 (mmtt) cc_final: 0.7834 (mtpp) REVERT: M 158 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7200 (mp0) REVERT: M 161 ASP cc_start: 0.7492 (p0) cc_final: 0.6736 (p0) REVERT: M 170 MET cc_start: 0.6742 (mtm) cc_final: 0.5943 (mpp) REVERT: M 174 LYS cc_start: 0.7967 (mppt) cc_final: 0.7479 (mppt) REVERT: M 191 GLN cc_start: 0.7921 (mp-120) cc_final: 0.7659 (mp10) REVERT: M 194 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7358 (mm-30) REVERT: M 257 MET cc_start: 0.7318 (mmm) cc_final: 0.6846 (tpp) REVERT: M 258 VAL cc_start: 0.7782 (t) cc_final: 0.7575 (t) REVERT: M 267 MET cc_start: 0.7549 (ttp) cc_final: 0.6944 (ttt) REVERT: M 276 ARG cc_start: 0.7241 (tpt90) cc_final: 0.6504 (tpt90) REVERT: M 288 GLU cc_start: 0.7709 (tt0) cc_final: 0.6746 (tt0) REVERT: M 289 LEU cc_start: 0.8100 (mp) cc_final: 0.7866 (mp) REVERT: M 293 MET cc_start: 0.7697 (ttt) cc_final: 0.7261 (ttt) REVERT: M 294 PHE cc_start: 0.7993 (m-80) cc_final: 0.7117 (m-80) REVERT: M 295 ASP cc_start: 0.7627 (t70) cc_final: 0.7257 (t70) REVERT: M 296 SER cc_start: 0.8290 (m) cc_final: 0.7910 (t) REVERT: M 299 MET cc_start: 0.7213 (mmm) cc_final: 0.6968 (mmp) REVERT: M 303 CYS cc_start: 0.7427 (m) cc_final: 0.7144 (m) REVERT: M 307 HIS cc_start: 0.7511 (m90) cc_final: 0.7184 (m-70) REVERT: M 316 ILE cc_start: 0.8301 (mp) cc_final: 0.7930 (mp) REVERT: M 323 MET cc_start: 0.7619 (mmm) cc_final: 0.7091 (tpp) REVERT: M 327 ASP cc_start: 0.7699 (m-30) cc_final: 0.7367 (m-30) REVERT: M 355 ASP cc_start: 0.7539 (m-30) cc_final: 0.7245 (m-30) REVERT: M 362 LYS cc_start: 0.7079 (tppt) cc_final: 0.6263 (tppt) REVERT: M 366 THR cc_start: 0.7979 (m) cc_final: 0.7471 (p) REVERT: M 379 LYS cc_start: 0.8024 (ttmt) cc_final: 0.7645 (ttpp) REVERT: M 385 PHE cc_start: 0.8256 (t80) cc_final: 0.7970 (t80) REVERT: M 389 PHE cc_start: 0.7738 (t80) cc_final: 0.7460 (t80) REVERT: M 407 GLU cc_start: 0.6591 (mt-10) cc_final: 0.6323 (mt-10) REVERT: M 412 GLU cc_start: 0.7453 (tm-30) cc_final: 0.7205 (tm-30) REVERT: M 418 LEU cc_start: 0.8076 (tp) cc_final: 0.7874 (tt) REVERT: M 424 GLN cc_start: 0.8088 (tt0) cc_final: 0.7242 (tm-30) REVERT: V 12 MET cc_start: 0.5000 (mtt) cc_final: 0.4795 (mtt) REVERT: V 59 GLU cc_start: 0.6729 (mt-10) cc_final: 0.5531 (mp0) REVERT: V 60 GLN cc_start: 0.7271 (mt0) cc_final: 0.6585 (tm-30) REVERT: V 64 ASP cc_start: 0.5270 (m-30) cc_final: 0.4797 (p0) REVERT: V 127 GLU cc_start: 0.5021 (mp0) cc_final: 0.4679 (mp0) REVERT: V 129 HIS cc_start: 0.5639 (m-70) cc_final: 0.4730 (t-90) REVERT: V 131 LYS cc_start: 0.6450 (pttt) cc_final: 0.6047 (ptmm) REVERT: V 154 SER cc_start: 0.7862 (t) cc_final: 0.7372 (p) REVERT: V 163 PRO cc_start: 0.6124 (Cg_endo) cc_final: 0.5465 (Cg_exo) REVERT: V 166 LYS cc_start: 0.7448 (ttpp) cc_final: 0.7167 (ttpp) REVERT: V 180 MET cc_start: 0.7552 (mmt) cc_final: 0.7129 (mmt) REVERT: V 185 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7520 (mt-10) REVERT: E 66 LYS cc_start: 0.7051 (mmmm) cc_final: 0.6781 (mmmm) REVERT: E 73 PHE cc_start: 0.7853 (m-10) cc_final: 0.7634 (m-10) REVERT: E 91 GLN cc_start: 0.7502 (mp10) cc_final: 0.7143 (mp10) REVERT: E 107 ASN cc_start: 0.6637 (m-40) cc_final: 0.6205 (m-40) REVERT: E 108 ASN cc_start: 0.7558 (t0) cc_final: 0.6957 (t0) REVERT: E 119 GLU cc_start: 0.7735 (pp20) cc_final: 0.7422 (tm-30) REVERT: E 160 MET cc_start: 0.7719 (mmm) cc_final: 0.7459 (mmp) REVERT: E 223 LEU cc_start: 0.7729 (tp) cc_final: 0.7293 (tp) REVERT: E 230 TYR cc_start: 0.6838 (m-10) cc_final: 0.6379 (m-80) REVERT: E 232 ASN cc_start: 0.6548 (m110) cc_final: 0.6254 (m110) REVERT: E 235 ARG cc_start: 0.6889 (mtp85) cc_final: 0.6593 (mpp80) REVERT: E 237 ILE cc_start: 0.7796 (mt) cc_final: 0.7481 (tp) REVERT: E 249 ARG cc_start: 0.7593 (mtm110) cc_final: 0.7356 (ttp-110) REVERT: E 255 ASN cc_start: 0.7376 (m-40) cc_final: 0.7174 (m-40) REVERT: E 312 ASP cc_start: 0.7672 (t70) cc_final: 0.5523 (t70) REVERT: E 314 ARG cc_start: 0.7833 (mtt90) cc_final: 0.6990 (mtt90) REVERT: E 326 ARG cc_start: 0.7476 (tpp80) cc_final: 0.6447 (mtp85) REVERT: E 333 ASP cc_start: 0.7587 (p0) cc_final: 0.7038 (p0) REVERT: E 342 LYS cc_start: 0.8557 (mtpp) cc_final: 0.8247 (ttmm) REVERT: E 344 LYS cc_start: 0.8421 (ttmt) cc_final: 0.7789 (ttpp) REVERT: E 379 ARG cc_start: 0.8229 (ptp-170) cc_final: 0.7827 (mtp180) REVERT: E 384 LEU cc_start: 0.7492 (mm) cc_final: 0.6724 (mm) REVERT: E 407 LYS cc_start: 0.8782 (mmmm) cc_final: 0.8520 (ttmm) REVERT: E 431 MET cc_start: 0.7556 (mmp) cc_final: 0.7302 (mmp) REVERT: E 438 TYR cc_start: 0.7168 (m-80) cc_final: 0.6826 (m-80) REVERT: N 21 TRP cc_start: 0.7740 (m100) cc_final: 0.6936 (m100) REVERT: N 22 GLU cc_start: 0.7107 (tp30) cc_final: 0.6649 (tp30) REVERT: N 24 ILE cc_start: 0.7330 (pt) cc_final: 0.7061 (pt) REVERT: N 62 ARG cc_start: 0.6380 (mtm-85) cc_final: 0.5935 (mpp80) REVERT: N 83 GLN cc_start: 0.7424 (mp-120) cc_final: 0.7161 (mm-40) REVERT: N 99 ASN cc_start: 0.6924 (m-40) cc_final: 0.6429 (m110) REVERT: N 103 LYS cc_start: 0.7771 (mttt) cc_final: 0.7558 (tppt) REVERT: N 121 ARG cc_start: 0.7409 (mtm180) cc_final: 0.6975 (mtm-85) REVERT: N 133 PHE cc_start: 0.6301 (m-80) cc_final: 0.5243 (m-80) REVERT: N 134 GLN cc_start: 0.6902 (tt0) cc_final: 0.6308 (tt0) REVERT: N 154 LYS cc_start: 0.8239 (mmtt) cc_final: 0.7992 (mmtm) REVERT: N 161 ASP cc_start: 0.7709 (p0) cc_final: 0.7308 (p0) REVERT: N 164 MET cc_start: 0.7298 (tpp) cc_final: 0.6055 (tpp) REVERT: N 165 ASN cc_start: 0.7813 (t0) cc_final: 0.7127 (t0) REVERT: N 167 PHE cc_start: 0.7792 (m-80) cc_final: 0.7356 (m-80) REVERT: N 174 LYS cc_start: 0.7757 (mppt) cc_final: 0.7093 (mppt) REVERT: N 181 GLU cc_start: 0.7397 (mt-10) cc_final: 0.6868 (mt-10) REVERT: N 204 ASN cc_start: 0.7532 (m-40) cc_final: 0.7021 (m-40) REVERT: N 212 PHE cc_start: 0.6410 (m-80) cc_final: 0.6199 (m-80) REVERT: N 216 LYS cc_start: 0.6547 (mttt) cc_final: 0.6296 (mttt) REVERT: N 233 MET cc_start: 0.7730 (mtp) cc_final: 0.7343 (mtp) REVERT: N 241 ARG cc_start: 0.7788 (ttm110) cc_final: 0.7420 (ttp-110) REVERT: N 242 PHE cc_start: 0.7765 (m-80) cc_final: 0.7544 (m-10) REVERT: N 257 MET cc_start: 0.6182 (mmm) cc_final: 0.5579 (mmm) REVERT: N 259 PRO cc_start: 0.8489 (Cg_endo) cc_final: 0.7815 (Cg_exo) REVERT: N 266 PHE cc_start: 0.7545 (m-80) cc_final: 0.6898 (m-80) REVERT: N 276 ARG cc_start: 0.7404 (tpt90) cc_final: 0.6769 (tpt90) REVERT: N 290 THR cc_start: 0.8602 (m) cc_final: 0.8059 (p) REVERT: N 292 GLN cc_start: 0.8081 (tt0) cc_final: 0.7768 (tt0) REVERT: N 293 MET cc_start: 0.6181 (mmm) cc_final: 0.5639 (mmm) REVERT: N 300 MET cc_start: 0.7293 (mtt) cc_final: 0.7034 (mtm) REVERT: N 316 ILE cc_start: 0.8489 (mp) cc_final: 0.8075 (mp) REVERT: N 366 THR cc_start: 0.7987 (m) cc_final: 0.7682 (p) REVERT: N 375 GLN cc_start: 0.7435 (pm20) cc_final: 0.7070 (pm20) REVERT: N 389 PHE cc_start: 0.6908 (t80) cc_final: 0.6598 (t80) REVERT: N 392 LYS cc_start: 0.7805 (mtmm) cc_final: 0.7491 (mtmm) REVERT: N 421 GLU cc_start: 0.7361 (pt0) cc_final: 0.6509 (pt0) REVERT: W 95 MET cc_start: 0.4997 (mmm) cc_final: 0.4096 (mmm) REVERT: W 120 TYR cc_start: 0.6243 (m-10) cc_final: 0.5947 (m-10) REVERT: W 154 SER cc_start: 0.7510 (p) cc_final: 0.7161 (p) REVERT: W 166 LYS cc_start: 0.7891 (tmmt) cc_final: 0.7607 (tmmt) REVERT: W 206 SER cc_start: 0.7066 (m) cc_final: 0.6534 (t) REVERT: W 241 THR cc_start: 0.6624 (p) cc_final: 0.6399 (p) REVERT: W 250 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6823 (mt-10) REVERT: W 265 ILE cc_start: 0.7910 (mm) cc_final: 0.7681 (mt) REVERT: W 280 SER cc_start: 0.6967 (t) cc_final: 0.6590 (p) REVERT: W 282 MET cc_start: 0.7771 (tpt) cc_final: 0.7346 (tpt) REVERT: W 328 THR cc_start: 0.4145 (m) cc_final: 0.3794 (p) REVERT: F 14 VAL cc_start: 0.7442 (p) cc_final: 0.6922 (t) REVERT: F 18 ASN cc_start: 0.7449 (m-40) cc_final: 0.6940 (m-40) REVERT: F 22 GLU cc_start: 0.7358 (tm-30) cc_final: 0.6757 (tp30) REVERT: F 24 TYR cc_start: 0.6454 (m-10) cc_final: 0.5719 (m-10) REVERT: F 31 GLN cc_start: 0.6778 (mt0) cc_final: 0.6442 (tt0) REVERT: F 91 GLN cc_start: 0.7261 (mm110) cc_final: 0.6922 (mp10) REVERT: F 108 ASN cc_start: 0.7217 (t0) cc_final: 0.6998 (t0) REVERT: F 113 HIS cc_start: 0.7373 (t-90) cc_final: 0.7035 (t-90) REVERT: F 124 VAL cc_start: 0.8609 (m) cc_final: 0.8335 (p) REVERT: F 139 GLN cc_start: 0.7618 (mm110) cc_final: 0.7320 (mp10) REVERT: F 175 PHE cc_start: 0.7008 (m-80) cc_final: 0.6726 (m-10) REVERT: F 192 ASN cc_start: 0.8243 (m110) cc_final: 0.8035 (m110) REVERT: F 209 MET cc_start: 0.6962 (mmp) cc_final: 0.6520 (mmm) REVERT: F 217 ASP cc_start: 0.6713 (t70) cc_final: 0.6500 (t70) REVERT: F 230 TYR cc_start: 0.7290 (m-80) cc_final: 0.7016 (m-80) REVERT: F 233 LEU cc_start: 0.7794 (mp) cc_final: 0.7470 (tt) REVERT: F 250 PHE cc_start: 0.7272 (m-80) cc_final: 0.7069 (m-80) REVERT: F 260 GLU cc_start: 0.6960 (mp0) cc_final: 0.6645 (mp0) REVERT: F 278 TYR cc_start: 0.7751 (t80) cc_final: 0.7535 (t80) REVERT: F 299 ASN cc_start: 0.8063 (m-40) cc_final: 0.7786 (m-40) REVERT: F 303 GLU cc_start: 0.7451 (pt0) cc_final: 0.6904 (pt0) REVERT: F 308 MET cc_start: 0.7454 (mmm) cc_final: 0.7180 (mmm) REVERT: F 319 MET cc_start: 0.6483 (tpt) cc_final: 0.6094 (tpt) REVERT: F 322 CYS cc_start: 0.7706 (t) cc_final: 0.7379 (t) REVERT: F 333 ASP cc_start: 0.8070 (p0) cc_final: 0.7797 (p0) REVERT: F 348 GLN cc_start: 0.7641 (pt0) cc_final: 0.7402 (pm20) REVERT: F 358 LYS cc_start: 0.6755 (tttp) cc_final: 0.6296 (ttmm) REVERT: F 379 ARG cc_start: 0.7585 (ptp90) cc_final: 0.7115 (mtp180) REVERT: F 383 MET cc_start: 0.7681 (tmm) cc_final: 0.7072 (tmm) REVERT: F 385 SER cc_start: 0.8494 (t) cc_final: 0.8206 (p) REVERT: F 386 ASN cc_start: 0.7616 (t0) cc_final: 0.7193 (t0) REVERT: F 398 ASP cc_start: 0.7078 (t70) cc_final: 0.6874 (t0) REVERT: O 8 GLN cc_start: 0.7052 (mt0) cc_final: 0.6248 (mt0) REVERT: O 65 LEU cc_start: 0.7777 (mp) cc_final: 0.7523 (mt) REVERT: O 150 LEU cc_start: 0.7985 (tp) cc_final: 0.7707 (mm) REVERT: O 164 MET cc_start: 0.7564 (tpp) cc_final: 0.7184 (tpp) REVERT: O 165 ASN cc_start: 0.7813 (t0) cc_final: 0.7343 (t0) REVERT: O 184 ASN cc_start: 0.8028 (m-40) cc_final: 0.7523 (m110) REVERT: O 191 GLN cc_start: 0.6860 (mp-120) cc_final: 0.6507 (mp-120) REVERT: O 192 LEU cc_start: 0.7010 (mt) cc_final: 0.6627 (mt) REVERT: O 245 GLN cc_start: 0.8106 (mt0) cc_final: 0.7892 (mt0) REVERT: O 247 ASN cc_start: 0.6778 (m110) cc_final: 0.6517 (m110) REVERT: O 257 MET cc_start: 0.6338 (mmm) cc_final: 0.5987 (mmm) REVERT: O 267 MET cc_start: 0.7583 (ttp) cc_final: 0.7203 (ttp) REVERT: O 281 TYR cc_start: 0.7516 (m-80) cc_final: 0.6818 (t80) REVERT: O 288 GLU cc_start: 0.7085 (tt0) cc_final: 0.6513 (tt0) REVERT: O 293 MET cc_start: 0.6293 (tpt) cc_final: 0.5998 (tpt) REVERT: O 303 CYS cc_start: 0.5820 (m) cc_final: 0.5255 (m) REVERT: O 330 MET cc_start: 0.6528 (mmp) cc_final: 0.6120 (mmp) REVERT: O 384 GLN cc_start: 0.6631 (mt0) cc_final: 0.6206 (mp10) REVERT: O 404 ASP cc_start: 0.7197 (t0) cc_final: 0.6848 (t0) REVERT: O 406 MET cc_start: 0.6516 (ppp) cc_final: 0.5425 (ppp) REVERT: O 407 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6182 (mt-10) REVERT: O 421 GLU cc_start: 0.7040 (pt0) cc_final: 0.6748 (pt0) REVERT: X 54 SER cc_start: 0.8023 (t) cc_final: 0.7600 (p) REVERT: X 59 GLU cc_start: 0.7364 (mt-10) cc_final: 0.6576 (tp30) REVERT: X 74 LEU cc_start: 0.5685 (mt) cc_final: 0.4496 (mt) REVERT: X 185 GLU cc_start: 0.6688 (mt-10) cc_final: 0.6227 (mt-10) REVERT: X 281 LYS cc_start: 0.7327 (ptpt) cc_final: 0.6931 (ptpt) REVERT: X 282 MET cc_start: 0.7853 (tpt) cc_final: 0.6969 (tpp) REVERT: X 287 GLN cc_start: 0.7170 (tm-30) cc_final: 0.6898 (tm-30) REVERT: X 307 TYR cc_start: 0.5829 (t80) cc_final: 0.5616 (t80) REVERT: X 311 GLU cc_start: 0.7175 (tt0) cc_final: 0.6788 (pm20) REVERT: G 14 VAL cc_start: 0.7867 (p) cc_final: 0.7423 (t) REVERT: G 28 HIS cc_start: 0.7061 (m170) cc_final: 0.6288 (m-70) REVERT: G 54 SER cc_start: 0.8083 (p) cc_final: 0.7866 (p) REVERT: G 108 ASN cc_start: 0.6800 (t0) cc_final: 0.5749 (t0) REVERT: G 124 VAL cc_start: 0.7905 (m) cc_final: 0.7661 (p) REVERT: G 139 GLN cc_start: 0.7808 (mm-40) cc_final: 0.7348 (mp10) REVERT: G 161 GLU cc_start: 0.7161 (tm-30) cc_final: 0.6374 (tm-30) REVERT: G 162 ARG cc_start: 0.6709 (mtp180) cc_final: 0.6337 (mmm-85) REVERT: G 182 GLN cc_start: 0.6707 (pm20) cc_final: 0.6408 (pm20) REVERT: G 230 TYR cc_start: 0.7125 (m-80) cc_final: 0.6719 (m-10) REVERT: G 233 LEU cc_start: 0.7196 (mp) cc_final: 0.6886 (mp) REVERT: G 249 ARG cc_start: 0.7302 (mtm110) cc_final: 0.7011 (ptm160) REVERT: G 312 ASP cc_start: 0.6956 (t0) cc_final: 0.6700 (t0) REVERT: G 318 TYR cc_start: 0.6841 (m-10) cc_final: 0.6501 (m-10) REVERT: G 324 LEU cc_start: 0.8123 (mp) cc_final: 0.7903 (mp) REVERT: G 348 GLN cc_start: 0.8173 (pt0) cc_final: 0.7930 (pt0) REVERT: G 382 CYS cc_start: 0.7312 (t) cc_final: 0.6461 (m) REVERT: G 383 MET cc_start: 0.7263 (tmm) cc_final: 0.6476 (tmm) REVERT: G 385 SER cc_start: 0.8042 (t) cc_final: 0.7469 (p) REVERT: G 386 ASN cc_start: 0.7584 (t0) cc_final: 0.7043 (t0) REVERT: G 390 ILE cc_start: 0.7598 (mm) cc_final: 0.7375 (mm) REVERT: G 429 GLU cc_start: 0.7186 (tp30) cc_final: 0.6428 (pp20) REVERT: G 431 MET cc_start: 0.7562 (tpt) cc_final: 0.6967 (tpt) REVERT: P 15 GLN cc_start: 0.7574 (mm-40) cc_final: 0.7221 (tp40) REVERT: P 19 LYS cc_start: 0.7801 (tppt) cc_final: 0.7553 (tppt) REVERT: P 22 GLU cc_start: 0.7144 (tm-30) cc_final: 0.6560 (tm-30) REVERT: P 47 ILE cc_start: 0.8730 (tt) cc_final: 0.8374 (tt) REVERT: P 74 ASP cc_start: 0.6977 (m-30) cc_final: 0.6646 (m-30) REVERT: P 83 GLN cc_start: 0.7588 (mm-40) cc_final: 0.7183 (mm-40) REVERT: P 123 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8226 (mm-30) REVERT: P 154 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7477 (mmtt) REVERT: P 170 MET cc_start: 0.7561 (ptm) cc_final: 0.7253 (ptp) REVERT: P 174 LYS cc_start: 0.7620 (mppt) cc_final: 0.7176 (mppt) REVERT: P 191 GLN cc_start: 0.7632 (mp-120) cc_final: 0.7279 (mp-120) REVERT: P 194 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7293 (mm-30) REVERT: P 197 ASP cc_start: 0.8430 (m-30) cc_final: 0.7903 (m-30) REVERT: P 245 GLN cc_start: 0.7866 (mt0) cc_final: 0.7392 (mt0) REVERT: P 256 ASN cc_start: 0.8091 (m-40) cc_final: 0.7754 (m110) REVERT: P 257 MET cc_start: 0.7453 (mmm) cc_final: 0.6922 (mmm) REVERT: P 264 HIS cc_start: 0.7770 (p-80) cc_final: 0.7479 (p-80) REVERT: P 267 MET cc_start: 0.7775 (ttm) cc_final: 0.7562 (ttt) REVERT: P 292 GLN cc_start: 0.8051 (tt0) cc_final: 0.7705 (tm-30) REVERT: P 293 MET cc_start: 0.7783 (ttt) cc_final: 0.7575 (ttt) REVERT: P 296 SER cc_start: 0.8532 (m) cc_final: 0.8073 (t) REVERT: P 306 ARG cc_start: 0.7346 (mtm180) cc_final: 0.6784 (mtm180) REVERT: P 318 ARG cc_start: 0.7226 (mtp180) cc_final: 0.6548 (mtm-85) REVERT: P 323 MET cc_start: 0.7767 (mmm) cc_final: 0.6259 (tpt) REVERT: P 327 ASP cc_start: 0.7544 (m-30) cc_final: 0.7177 (m-30) REVERT: P 379 LYS cc_start: 0.7660 (ttmt) cc_final: 0.7202 (ttpp) REVERT: P 385 PHE cc_start: 0.8169 (t80) cc_final: 0.7797 (t80) REVERT: P 404 ASP cc_start: 0.7892 (t0) cc_final: 0.7322 (t0) REVERT: P 407 GLU cc_start: 0.6402 (mt-10) cc_final: 0.5896 (mt-10) REVERT: P 412 GLU cc_start: 0.7477 (tm-30) cc_final: 0.6750 (tm-30) REVERT: Z 9 ILE cc_start: 0.7333 (mt) cc_final: 0.7072 (mt) REVERT: Z 48 PHE cc_start: 0.5795 (m-80) cc_final: 0.5497 (m-80) REVERT: Z 59 GLU cc_start: 0.6944 (pt0) cc_final: 0.5974 (mp0) REVERT: Z 60 GLN cc_start: 0.7433 (mt0) cc_final: 0.6958 (tp40) REVERT: Z 64 ASP cc_start: 0.5811 (m-30) cc_final: 0.5244 (p0) REVERT: Z 95 MET cc_start: 0.5756 (mmp) cc_final: 0.5465 (mmp) REVERT: Z 154 SER cc_start: 0.7666 (t) cc_final: 0.7098 (p) REVERT: Z 166 LYS cc_start: 0.7326 (tmmt) cc_final: 0.5874 (mttp) REVERT: Z 185 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7318 (mt-10) REVERT: Z 220 GLU cc_start: 0.7943 (tp30) cc_final: 0.7717 (tp30) REVERT: Z 256 LYS cc_start: 0.6354 (mmmm) cc_final: 0.6130 (mmmm) REVERT: Z 265 ILE cc_start: 0.7920 (mm) cc_final: 0.7632 (tp) REVERT: Z 282 MET cc_start: 0.7616 (tpt) cc_final: 0.7287 (tpt) REVERT: Z 300 ILE cc_start: 0.4591 (pt) cc_final: 0.4323 (mt) REVERT: H 28 HIS cc_start: 0.7579 (m90) cc_final: 0.6523 (m90) REVERT: H 70 ARG cc_start: 0.7252 (ttm170) cc_final: 0.7042 (ttm170) REVERT: H 93 PHE cc_start: 0.6685 (m-80) cc_final: 0.6203 (m-80) REVERT: H 108 ASN cc_start: 0.7296 (t0) cc_final: 0.6650 (t0) REVERT: H 116 ILE cc_start: 0.8182 (mm) cc_final: 0.7943 (mm) REVERT: H 119 GLU cc_start: 0.7878 (pp20) cc_final: 0.7596 (pp20) REVERT: H 133 ASP cc_start: 0.7027 (m-30) cc_final: 0.6622 (m-30) REVERT: H 198 HIS cc_start: 0.6232 (t-90) cc_final: 0.5962 (t-90) REVERT: H 230 TYR cc_start: 0.6677 (m-10) cc_final: 0.5521 (m-80) REVERT: H 245 THR cc_start: 0.6831 (t) cc_final: 0.6512 (p) REVERT: H 255 ASN cc_start: 0.7794 (m-40) cc_final: 0.7587 (m-40) REVERT: H 273 PHE cc_start: 0.7772 (m-80) cc_final: 0.7508 (m-10) REVERT: H 291 GLN cc_start: 0.6433 (tt0) cc_final: 0.5807 (mm-40) REVERT: H 310 LYS cc_start: 0.7921 (mmmt) cc_final: 0.7429 (mmtp) REVERT: H 319 MET cc_start: 0.5937 (tpt) cc_final: 0.5217 (tpt) REVERT: H 326 ARG cc_start: 0.7353 (mtp180) cc_final: 0.6580 (mtm180) REVERT: H 350 VAL cc_start: 0.8801 (t) cc_final: 0.8322 (m) REVERT: H 358 LYS cc_start: 0.7481 (tttp) cc_final: 0.7187 (mmtt) REVERT: H 359 VAL cc_start: 0.8353 (p) cc_final: 0.8078 (m) REVERT: H 382 CYS cc_start: 0.6904 (t) cc_final: 0.6620 (t) REVERT: H 398 ASP cc_start: 0.7939 (t0) cc_final: 0.7615 (t0) REVERT: H 414 TYR cc_start: 0.7767 (m-80) cc_final: 0.7427 (m-80) REVERT: H 431 MET cc_start: 0.7041 (tpp) cc_final: 0.6376 (tpp) REVERT: H 436 LYS cc_start: 0.8160 (tmmt) cc_final: 0.7878 (tmmt) REVERT: R 22 GLU cc_start: 0.6003 (tm-30) cc_final: 0.5406 (tm-30) REVERT: R 47 ILE cc_start: 0.7879 (tt) cc_final: 0.7665 (tt) REVERT: R 83 GLN cc_start: 0.7683 (mp-120) cc_final: 0.7046 (mm-40) REVERT: R 99 ASN cc_start: 0.6454 (m-40) cc_final: 0.6002 (m110) REVERT: R 139 LEU cc_start: 0.8364 (mt) cc_final: 0.8092 (mm) REVERT: R 241 ARG cc_start: 0.7351 (ttm110) cc_final: 0.6989 (ttp-110) REVERT: R 245 GLN cc_start: 0.7448 (mt0) cc_final: 0.6584 (mp10) REVERT: R 259 PRO cc_start: 0.8451 (Cg_endo) cc_final: 0.8131 (Cg_exo) REVERT: R 267 MET cc_start: 0.7429 (ttp) cc_final: 0.6777 (ttp) REVERT: R 273 LEU cc_start: 0.7770 (mt) cc_final: 0.7547 (mt) REVERT: R 290 THR cc_start: 0.8008 (m) cc_final: 0.7652 (p) REVERT: R 295 ASP cc_start: 0.7724 (t70) cc_final: 0.7386 (t70) REVERT: R 317 PHE cc_start: 0.7670 (m-80) cc_final: 0.6667 (m-80) REVERT: R 318 ARG cc_start: 0.6917 (mtp180) cc_final: 0.6614 (ttm170) REVERT: R 321 MET cc_start: 0.8143 (ptp) cc_final: 0.7452 (ptp) REVERT: R 323 MET cc_start: 0.7928 (mmm) cc_final: 0.7403 (ttt) REVERT: R 367 PHE cc_start: 0.7207 (t80) cc_final: 0.6887 (t80) REVERT: R 391 ARG cc_start: 0.6748 (mmm-85) cc_final: 0.5620 (mtp85) REVERT: R 392 LYS cc_start: 0.7417 (mtmm) cc_final: 0.7070 (mtmm) REVERT: R 404 ASP cc_start: 0.7670 (t70) cc_final: 0.7170 (t0) REVERT: R 407 GLU cc_start: 0.6027 (tt0) cc_final: 0.4828 (tt0) REVERT: a 60 GLN cc_start: 0.6858 (tm-30) cc_final: 0.6500 (tm-30) REVERT: a 108 ILE cc_start: 0.7739 (mt) cc_final: 0.7379 (mt) REVERT: a 154 SER cc_start: 0.6925 (t) cc_final: 0.6447 (p) REVERT: a 166 LYS cc_start: 0.7553 (tmmt) cc_final: 0.7115 (tmmt) REVERT: a 253 ASN cc_start: 0.6123 (p0) cc_final: 0.5718 (m-40) REVERT: a 281 LYS cc_start: 0.7730 (ptpt) cc_final: 0.7368 (ptpt) REVERT: a 282 MET cc_start: 0.7950 (tpt) cc_final: 0.7346 (tpt) REVERT: a 286 LEU cc_start: 0.7661 (mm) cc_final: 0.7414 (mm) outliers start: 6 outliers final: 2 residues processed: 3063 average time/residue: 0.8334 time to fit residues: 4320.0698 Evaluate side-chains 2828 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2826 time to evaluate : 6.882 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 526 optimal weight: 7.9990 chunk 294 optimal weight: 5.9990 chunk 789 optimal weight: 0.9990 chunk 645 optimal weight: 1.9990 chunk 261 optimal weight: 0.7980 chunk 949 optimal weight: 0.7980 chunk 1026 optimal weight: 6.9990 chunk 845 optimal weight: 0.6980 chunk 941 optimal weight: 9.9990 chunk 323 optimal weight: 9.9990 chunk 761 optimal weight: 3.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 306 ASN ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 HIS Q 307 HIS ** Q 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 ASN A 348 GLN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 ASN ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 299 ASN K 134 GLN ** K 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 384 GLN C 8 HIS C 18 ASN ** C 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 255 ASN C 335 ASN ** L 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 134 GLN L 190 HIS ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 137 HIS M 190 HIS M 396 HIS ** V 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 14 ASN ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 335 ASN O 14 ASN O 134 GLN O 137 HIS ** O 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 298 ASN ** O 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 156 HIS ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 306 ASN ** G 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 ASN ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 396 HIS ** P 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 97 GLN H 234 ASN H 306 ASN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 14 ASN ** R 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 332 ASN ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6400 moved from start: 0.3441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 85851 Z= 0.161 Angle : 0.535 9.352 116424 Z= 0.271 Chirality : 0.043 0.196 12816 Planarity : 0.004 0.062 15075 Dihedral : 10.162 162.371 12231 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 0.05 % Allowed : 2.69 % Favored : 97.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -1.25 (0.08), residues: 10530 helix: -0.20 (0.08), residues: 4167 sheet: -0.73 (0.12), residues: 1701 loop : -1.37 (0.09), residues: 4662 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP E 352 HIS 0.009 0.001 HIS M 190 PHE 0.024 0.001 PHE U 128 TYR 0.033 0.001 TYR G 24 ARG 0.010 0.000 ARG B 326 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3020 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 3015 time to evaluate : 6.932 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: I 20 CYS cc_start: 0.7973 (t) cc_final: 0.6096 (t) REVERT: I 24 TYR cc_start: 0.7264 (m-10) cc_final: 0.6590 (m-80) REVERT: I 31 GLN cc_start: 0.7007 (mt0) cc_final: 0.6540 (mt0) REVERT: I 75 ASP cc_start: 0.6421 (t0) cc_final: 0.6071 (t0) REVERT: I 76 LEU cc_start: 0.6885 (mt) cc_final: 0.6538 (mt) REVERT: I 91 GLN cc_start: 0.7487 (mp10) cc_final: 0.7219 (mp10) REVERT: I 108 ASN cc_start: 0.6994 (t0) cc_final: 0.6413 (t0) REVERT: I 113 HIS cc_start: 0.7036 (t-90) cc_final: 0.6737 (t-90) REVERT: I 119 GLU cc_start: 0.7371 (pp20) cc_final: 0.7107 (pp20) REVERT: I 131 LEU cc_start: 0.8793 (mm) cc_final: 0.8350 (mm) REVERT: I 139 GLN cc_start: 0.7492 (mm-40) cc_final: 0.7132 (mp10) REVERT: I 144 PHE cc_start: 0.7599 (m-80) cc_final: 0.6743 (m-80) REVERT: I 155 PHE cc_start: 0.7293 (t80) cc_final: 0.6827 (t80) REVERT: I 189 GLU cc_start: 0.6595 (pm20) cc_final: 0.6120 (pm20) REVERT: I 191 TYR cc_start: 0.7552 (m-80) cc_final: 0.7172 (m-80) REVERT: I 202 GLU cc_start: 0.6810 (pm20) cc_final: 0.6220 (pm20) REVERT: I 211 ASP cc_start: 0.6854 (t70) cc_final: 0.6499 (t0) REVERT: I 223 LEU cc_start: 0.7133 (tp) cc_final: 0.6862 (tp) REVERT: I 230 TYR cc_start: 0.6808 (m-10) cc_final: 0.5903 (m-10) REVERT: I 232 ASN cc_start: 0.6583 (m110) cc_final: 0.6383 (m-40) REVERT: I 235 ARG cc_start: 0.6273 (mpp80) cc_final: 0.6016 (mpp80) REVERT: I 278 TYR cc_start: 0.8059 (t80) cc_final: 0.7855 (t80) REVERT: I 294 VAL cc_start: 0.7017 (m) cc_final: 0.6726 (m) REVERT: I 298 THR cc_start: 0.7818 (m) cc_final: 0.7376 (p) REVERT: I 308 MET cc_start: 0.7876 (mmm) cc_final: 0.7232 (mmm) REVERT: I 312 ASP cc_start: 0.7108 (t70) cc_final: 0.6520 (t70) REVERT: I 323 LEU cc_start: 0.8149 (mp) cc_final: 0.7892 (mp) REVERT: I 324 LEU cc_start: 0.8500 (mp) cc_final: 0.8267 (mp) REVERT: I 342 LYS cc_start: 0.7669 (mtpp) cc_final: 0.7456 (mtmm) REVERT: I 344 LYS cc_start: 0.8500 (ttmt) cc_final: 0.8257 (mtpp) REVERT: I 359 VAL cc_start: 0.8570 (p) cc_final: 0.8249 (t) REVERT: I 362 ASN cc_start: 0.7846 (t0) cc_final: 0.7400 (m110) REVERT: I 378 GLN cc_start: 0.7673 (mm110) cc_final: 0.7330 (mm110) REVERT: I 379 ARG cc_start: 0.7425 (ptp90) cc_final: 0.7150 (mtp180) REVERT: I 383 MET cc_start: 0.6737 (tmm) cc_final: 0.6292 (tmm) REVERT: I 386 ASN cc_start: 0.7502 (t0) cc_final: 0.7162 (t0) REVERT: I 394 TRP cc_start: 0.7435 (m100) cc_final: 0.7042 (m100) REVERT: I 398 ASP cc_start: 0.7995 (t70) cc_final: 0.7242 (t0) REVERT: I 431 MET cc_start: 0.7815 (tpp) cc_final: 0.7308 (tpt) REVERT: Q 11 GLN cc_start: 0.4952 (tp40) cc_final: 0.4668 (tp-100) REVERT: Q 22 GLU cc_start: 0.7274 (tm-30) cc_final: 0.6889 (tm-30) REVERT: Q 40 SER cc_start: 0.6852 (m) cc_final: 0.6648 (m) REVERT: Q 47 ILE cc_start: 0.8679 (tt) cc_final: 0.8371 (tt) REVERT: Q 48 ASN cc_start: 0.8139 (p0) cc_final: 0.7788 (p0) REVERT: Q 62 ARG cc_start: 0.8163 (ptp-110) cc_final: 0.7928 (ptp-170) REVERT: Q 88 ASP cc_start: 0.6653 (t70) cc_final: 0.6437 (t70) REVERT: Q 150 LEU cc_start: 0.8627 (tp) cc_final: 0.8408 (tp) REVERT: Q 154 LYS cc_start: 0.7905 (mmtt) cc_final: 0.7039 (mmmm) REVERT: Q 157 GLU cc_start: 0.7002 (pp20) cc_final: 0.5942 (pp20) REVERT: Q 158 GLU cc_start: 0.7391 (tm-30) cc_final: 0.6676 (mm-30) REVERT: Q 161 ASP cc_start: 0.7550 (p0) cc_final: 0.6892 (p0) REVERT: Q 164 MET cc_start: 0.7620 (tpp) cc_final: 0.7088 (tpp) REVERT: Q 165 ASN cc_start: 0.7161 (t0) cc_final: 0.6681 (t0) REVERT: Q 174 LYS cc_start: 0.7791 (mppt) cc_final: 0.7335 (mppt) REVERT: Q 181 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6962 (mt-10) REVERT: Q 184 ASN cc_start: 0.7218 (m-40) cc_final: 0.6717 (m-40) REVERT: Q 191 GLN cc_start: 0.7896 (mp-120) cc_final: 0.7569 (mp-120) REVERT: Q 192 LEU cc_start: 0.8479 (mt) cc_final: 0.8151 (mt) REVERT: Q 204 ASN cc_start: 0.7731 (m-40) cc_final: 0.7483 (m-40) REVERT: Q 210 ILE cc_start: 0.7094 (mm) cc_final: 0.6794 (mm) REVERT: Q 216 LYS cc_start: 0.5684 (mtmm) cc_final: 0.5281 (mtmm) REVERT: Q 256 ASN cc_start: 0.8200 (m-40) cc_final: 0.7771 (m110) REVERT: Q 257 MET cc_start: 0.6952 (mmm) cc_final: 0.6361 (mmm) REVERT: Q 264 HIS cc_start: 0.7811 (p-80) cc_final: 0.7570 (p-80) REVERT: Q 267 MET cc_start: 0.7624 (ttp) cc_final: 0.7319 (ttp) REVERT: Q 281 TYR cc_start: 0.7167 (m-80) cc_final: 0.6844 (m-10) REVERT: Q 312 THR cc_start: 0.7943 (t) cc_final: 0.6967 (p) REVERT: Q 324 LYS cc_start: 0.6949 (tttm) cc_final: 0.6510 (tttm) REVERT: Q 330 MET cc_start: 0.7020 (mmm) cc_final: 0.6802 (mmm) REVERT: Q 332 ASN cc_start: 0.7545 (m-40) cc_final: 0.7144 (m-40) REVERT: Q 337 ASN cc_start: 0.8258 (m110) cc_final: 0.7949 (m110) REVERT: Q 355 ASP cc_start: 0.7646 (m-30) cc_final: 0.7281 (t0) REVERT: Q 376 GLU cc_start: 0.7232 (mp0) cc_final: 0.7029 (pt0) REVERT: Q 379 LYS cc_start: 0.8043 (ttmt) cc_final: 0.7696 (ttmm) REVERT: Q 384 GLN cc_start: 0.7226 (mt0) cc_final: 0.6819 (mt0) REVERT: Q 404 ASP cc_start: 0.8262 (t70) cc_final: 0.7817 (t70) REVERT: Q 407 GLU cc_start: 0.6714 (mt-10) cc_final: 0.6415 (mt-10) REVERT: Y 20 GLU cc_start: 0.6882 (tm-30) cc_final: 0.6665 (pp20) REVERT: Y 60 GLN cc_start: 0.7234 (mt0) cc_final: 0.6893 (tp40) REVERT: Y 95 MET cc_start: 0.5803 (mmp) cc_final: 0.5273 (mmt) REVERT: Y 98 LYS cc_start: 0.6439 (tttm) cc_final: 0.6138 (tttm) REVERT: Y 154 SER cc_start: 0.7757 (t) cc_final: 0.7090 (p) REVERT: Y 166 LYS cc_start: 0.7688 (tmmt) cc_final: 0.6872 (mttp) REVERT: Y 185 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7431 (mt-10) REVERT: Y 197 MET cc_start: 0.7891 (mmm) cc_final: 0.7401 (mmm) REVERT: Y 205 HIS cc_start: 0.6121 (m-70) cc_final: 0.5718 (m-70) REVERT: Y 254 ILE cc_start: 0.7431 (OUTLIER) cc_final: 0.7197 (mp) REVERT: Y 256 LYS cc_start: 0.7062 (tptp) cc_final: 0.6681 (mmmm) REVERT: Y 282 MET cc_start: 0.7878 (tpt) cc_final: 0.7581 (tpt) REVERT: A 83 GLU cc_start: 0.7341 (tm-30) cc_final: 0.6948 (tm-30) REVERT: A 91 GLN cc_start: 0.6751 (mm110) cc_final: 0.6160 (mm110) REVERT: A 93 PHE cc_start: 0.5984 (m-80) cc_final: 0.5654 (m-80) REVERT: A 107 ASN cc_start: 0.6466 (m-40) cc_final: 0.6164 (m-40) REVERT: A 108 ASN cc_start: 0.7385 (t0) cc_final: 0.6955 (t0) REVERT: A 144 PHE cc_start: 0.7525 (m-80) cc_final: 0.7292 (m-10) REVERT: A 198 HIS cc_start: 0.6573 (t-90) cc_final: 0.6079 (t-90) REVERT: A 230 TYR cc_start: 0.6524 (m-80) cc_final: 0.6183 (m-10) REVERT: A 308 MET cc_start: 0.7569 (mmm) cc_final: 0.6943 (mmm) REVERT: A 319 MET cc_start: 0.5574 (tpt) cc_final: 0.5201 (tpt) REVERT: A 322 CYS cc_start: 0.7739 (t) cc_final: 0.7528 (t) REVERT: A 333 ASP cc_start: 0.7596 (p0) cc_final: 0.7302 (p0) REVERT: A 390 ILE cc_start: 0.8209 (mm) cc_final: 0.7732 (tp) REVERT: A 419 MET cc_start: 0.6498 (tpt) cc_final: 0.5599 (mmp) REVERT: A 431 MET cc_start: 0.7857 (mmp) cc_final: 0.7452 (mmp) REVERT: J 3 GLU cc_start: 0.6756 (mm-30) cc_final: 0.5970 (mm-30) REVERT: J 6 HIS cc_start: 0.7480 (t70) cc_final: 0.7204 (t70) REVERT: J 22 GLU cc_start: 0.6785 (tm-30) cc_final: 0.6237 (tm-30) REVERT: J 62 ARG cc_start: 0.6657 (mtm-85) cc_final: 0.6203 (mpp80) REVERT: J 86 ARG cc_start: 0.7105 (ttp-110) cc_final: 0.6865 (ttm110) REVERT: J 88 ASP cc_start: 0.7799 (t0) cc_final: 0.7457 (t0) REVERT: J 123 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7597 (mm-30) REVERT: J 134 GLN cc_start: 0.6857 (tt0) cc_final: 0.6325 (tt0) REVERT: J 153 SER cc_start: 0.8205 (t) cc_final: 0.7988 (t) REVERT: J 154 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8206 (mmtm) REVERT: J 174 LYS cc_start: 0.7644 (mppt) cc_final: 0.7375 (mppt) REVERT: J 195 ASN cc_start: 0.7558 (m-40) cc_final: 0.7293 (m-40) REVERT: J 204 ASN cc_start: 0.7923 (m-40) cc_final: 0.7377 (m-40) REVERT: J 216 LYS cc_start: 0.5937 (mtmt) cc_final: 0.5637 (mtmt) REVERT: J 222 TYR cc_start: 0.7138 (m-10) cc_final: 0.6756 (m-80) REVERT: J 233 MET cc_start: 0.7315 (mtp) cc_final: 0.6825 (mtp) REVERT: J 257 MET cc_start: 0.6513 (mmm) cc_final: 0.6156 (mmm) REVERT: J 267 MET cc_start: 0.7308 (ttp) cc_final: 0.6600 (ttp) REVERT: J 281 TYR cc_start: 0.6657 (m-80) cc_final: 0.6450 (m-10) REVERT: J 290 THR cc_start: 0.8396 (m) cc_final: 0.7953 (p) REVERT: J 292 GLN cc_start: 0.8138 (tt0) cc_final: 0.7927 (tt0) REVERT: J 293 MET cc_start: 0.6900 (ttt) cc_final: 0.6652 (ttt) REVERT: J 295 ASP cc_start: 0.7469 (t70) cc_final: 0.7246 (t70) REVERT: J 299 MET cc_start: 0.6223 (mmp) cc_final: 0.5570 (mmp) REVERT: J 303 CYS cc_start: 0.7155 (m) cc_final: 0.6698 (m) REVERT: J 312 THR cc_start: 0.7707 (t) cc_final: 0.6874 (m) REVERT: J 323 MET cc_start: 0.7566 (mmm) cc_final: 0.6530 (tmm) REVERT: J 328 GLU cc_start: 0.6704 (mp0) cc_final: 0.6278 (mp0) REVERT: J 332 ASN cc_start: 0.8267 (m-40) cc_final: 0.7742 (m-40) REVERT: J 367 PHE cc_start: 0.7550 (t80) cc_final: 0.7185 (t80) REVERT: J 379 LYS cc_start: 0.7980 (ttmt) cc_final: 0.7700 (ttmt) REVERT: J 404 ASP cc_start: 0.7896 (t0) cc_final: 0.7132 (t70) REVERT: J 407 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6559 (mt-10) REVERT: J 421 GLU cc_start: 0.7705 (pt0) cc_final: 0.6576 (pt0) REVERT: J 423 GLN cc_start: 0.7644 (tp-100) cc_final: 0.7135 (tp-100) REVERT: S 10 LYS cc_start: 0.5860 (mttt) cc_final: 0.5628 (mptt) REVERT: S 60 GLN cc_start: 0.6327 (tm-30) cc_final: 0.5984 (tm-30) REVERT: S 122 MET cc_start: 0.4293 (mmm) cc_final: 0.3843 (mmm) REVERT: S 154 SER cc_start: 0.7047 (t) cc_final: 0.6764 (t) REVERT: S 166 LYS cc_start: 0.7723 (tmmt) cc_final: 0.7115 (tmmt) REVERT: S 181 ASP cc_start: 0.8044 (m-30) cc_final: 0.7769 (m-30) REVERT: S 197 MET cc_start: 0.6100 (mmm) cc_final: 0.5860 (mmm) REVERT: S 206 SER cc_start: 0.6797 (m) cc_final: 0.6102 (t) REVERT: S 253 ASN cc_start: 0.6630 (p0) cc_final: 0.6044 (m-40) REVERT: S 261 LEU cc_start: 0.7990 (tp) cc_final: 0.7762 (tp) REVERT: S 275 VAL cc_start: 0.7933 (t) cc_final: 0.7628 (t) REVERT: S 282 MET cc_start: 0.8021 (tpt) cc_final: 0.7344 (tpt) REVERT: S 286 LEU cc_start: 0.7969 (mm) cc_final: 0.7631 (mm) REVERT: B 14 VAL cc_start: 0.7716 (p) cc_final: 0.7268 (m) REVERT: B 18 ASN cc_start: 0.7775 (m-40) cc_final: 0.7435 (m-40) REVERT: B 20 CYS cc_start: 0.8394 (t) cc_final: 0.7956 (t) REVERT: B 56 ASN cc_start: 0.7328 (t0) cc_final: 0.7082 (t0) REVERT: B 91 GLN cc_start: 0.7718 (mm110) cc_final: 0.7386 (mp10) REVERT: B 96 GLU cc_start: 0.6407 (tt0) cc_final: 0.5893 (tp30) REVERT: B 108 ASN cc_start: 0.7534 (t0) cc_final: 0.7141 (t0) REVERT: B 131 LEU cc_start: 0.8475 (mm) cc_final: 0.8073 (mt) REVERT: B 139 GLN cc_start: 0.7688 (mm-40) cc_final: 0.7060 (mm110) REVERT: B 161 GLU cc_start: 0.7341 (tm-30) cc_final: 0.6892 (tm-30) REVERT: B 175 PHE cc_start: 0.6960 (m-80) cc_final: 0.6542 (m-80) REVERT: B 192 ASN cc_start: 0.8238 (m-40) cc_final: 0.8026 (m-40) REVERT: B 194 ILE cc_start: 0.8671 (tt) cc_final: 0.8387 (mm) REVERT: B 209 MET cc_start: 0.7244 (mmm) cc_final: 0.6855 (mmp) REVERT: B 233 LEU cc_start: 0.8159 (mp) cc_final: 0.7723 (mp) REVERT: B 261 PHE cc_start: 0.7641 (m-10) cc_final: 0.7337 (m-10) REVERT: B 277 THR cc_start: 0.8230 (t) cc_final: 0.7457 (p) REVERT: B 278 TYR cc_start: 0.7599 (t80) cc_final: 0.7390 (t80) REVERT: B 306 ASN cc_start: 0.8239 (m110) cc_final: 0.7445 (m110) REVERT: B 319 MET cc_start: 0.6451 (tpt) cc_final: 0.6238 (tpt) REVERT: B 323 LEU cc_start: 0.8163 (mp) cc_final: 0.7850 (mp) REVERT: B 324 LEU cc_start: 0.8301 (mp) cc_final: 0.7913 (mp) REVERT: B 378 GLN cc_start: 0.7652 (mm110) cc_final: 0.6979 (mm110) REVERT: B 379 ARG cc_start: 0.7797 (ptp90) cc_final: 0.7029 (mtp180) REVERT: B 383 MET cc_start: 0.7258 (tmm) cc_final: 0.6905 (tmm) REVERT: B 386 ASN cc_start: 0.7375 (t0) cc_final: 0.6830 (t0) REVERT: B 413 TRP cc_start: 0.7003 (m100) cc_final: 0.6778 (m100) REVERT: B 436 LYS cc_start: 0.7424 (tmmt) cc_final: 0.7149 (tmmt) REVERT: K 47 ILE cc_start: 0.7580 (tt) cc_final: 0.7301 (tt) REVERT: K 59 TYR cc_start: 0.7148 (m-80) cc_final: 0.6734 (m-10) REVERT: K 65 LEU cc_start: 0.7450 (mp) cc_final: 0.7164 (mt) REVERT: K 68 LEU cc_start: 0.5942 (mt) cc_final: 0.5524 (mp) REVERT: K 73 MET cc_start: 0.7960 (mmt) cc_final: 0.7458 (mmp) REVERT: K 74 ASP cc_start: 0.7141 (m-30) cc_final: 0.6808 (m-30) REVERT: K 83 GLN cc_start: 0.7276 (mm-40) cc_final: 0.6976 (mm-40) REVERT: K 105 HIS cc_start: 0.5954 (t70) cc_final: 0.5579 (t70) REVERT: K 167 PHE cc_start: 0.7195 (m-80) cc_final: 0.6917 (m-10) REVERT: K 170 MET cc_start: 0.7673 (ptp) cc_final: 0.7091 (pmm) REVERT: K 184 ASN cc_start: 0.8336 (m-40) cc_final: 0.7816 (m-40) REVERT: K 191 GLN cc_start: 0.7586 (mp-120) cc_final: 0.6635 (mp-120) REVERT: K 192 LEU cc_start: 0.7721 (mt) cc_final: 0.7226 (mt) REVERT: K 224 ASP cc_start: 0.7443 (m-30) cc_final: 0.7219 (m-30) REVERT: K 228 LEU cc_start: 0.7476 (tp) cc_final: 0.7168 (tt) REVERT: K 253 LEU cc_start: 0.7285 (mm) cc_final: 0.7071 (mp) REVERT: K 257 MET cc_start: 0.6703 (mtt) cc_final: 0.5640 (mtt) REVERT: K 264 HIS cc_start: 0.7408 (p-80) cc_final: 0.6873 (p-80) REVERT: K 266 PHE cc_start: 0.7538 (m-10) cc_final: 0.6846 (m-10) REVERT: K 267 MET cc_start: 0.7496 (ttp) cc_final: 0.6930 (ttp) REVERT: K 289 LEU cc_start: 0.7439 (mp) cc_final: 0.7096 (mm) REVERT: K 299 MET cc_start: 0.6900 (mmp) cc_final: 0.6083 (mmp) REVERT: K 323 MET cc_start: 0.7497 (mmm) cc_final: 0.6264 (tpp) REVERT: K 327 ASP cc_start: 0.6658 (m-30) cc_final: 0.5661 (m-30) REVERT: K 330 MET cc_start: 0.6670 (mmp) cc_final: 0.6247 (mmp) REVERT: K 353 VAL cc_start: 0.8187 (p) cc_final: 0.7979 (t) REVERT: K 366 THR cc_start: 0.7726 (m) cc_final: 0.7317 (p) REVERT: K 367 PHE cc_start: 0.7564 (t80) cc_final: 0.6746 (t80) REVERT: K 385 PHE cc_start: 0.7715 (t80) cc_final: 0.7198 (t80) REVERT: K 390 ARG cc_start: 0.7838 (tmt170) cc_final: 0.7173 (ttp80) REVERT: K 391 ARG cc_start: 0.5383 (ttp-110) cc_final: 0.4714 (ttm110) REVERT: K 406 MET cc_start: 0.7071 (ptm) cc_final: 0.6258 (ppp) REVERT: K 407 GLU cc_start: 0.8128 (mt-10) cc_final: 0.6422 (mt-10) REVERT: T 59 GLU cc_start: 0.7416 (mt-10) cc_final: 0.6040 (mp0) REVERT: T 74 LEU cc_start: 0.6558 (mt) cc_final: 0.5527 (mt) REVERT: T 77 TYR cc_start: 0.6829 (m-80) cc_final: 0.6523 (m-80) REVERT: T 120 TYR cc_start: 0.5847 (m-10) cc_final: 0.5500 (m-80) REVERT: T 139 LEU cc_start: 0.7391 (mt) cc_final: 0.7033 (mt) REVERT: T 180 MET cc_start: 0.6100 (mpp) cc_final: 0.5804 (mpp) REVERT: T 282 MET cc_start: 0.7944 (tpt) cc_final: 0.7505 (tpt) REVERT: T 311 GLU cc_start: 0.7606 (pm20) cc_final: 0.7088 (pm20) REVERT: T 312 THR cc_start: 0.5794 (m) cc_final: 0.5424 (p) REVERT: C 30 ILE cc_start: 0.7272 (mt) cc_final: 0.6971 (mm) REVERT: C 56 ASN cc_start: 0.7627 (t0) cc_final: 0.7427 (t0) REVERT: C 91 GLN cc_start: 0.8130 (mp10) cc_final: 0.7853 (mp10) REVERT: C 96 GLU cc_start: 0.6847 (tt0) cc_final: 0.6327 (tt0) REVERT: C 108 ASN cc_start: 0.7595 (t0) cc_final: 0.7257 (t0) REVERT: C 118 LYS cc_start: 0.7755 (mttt) cc_final: 0.7299 (mttt) REVERT: C 124 VAL cc_start: 0.9010 (m) cc_final: 0.8737 (p) REVERT: C 141 PHE cc_start: 0.7293 (m-80) cc_final: 0.7065 (m-10) REVERT: C 161 GLU cc_start: 0.7362 (tm-30) cc_final: 0.6884 (tm-30) REVERT: C 192 ASN cc_start: 0.8372 (m-40) cc_final: 0.8132 (m-40) REVERT: C 209 MET cc_start: 0.7421 (mmm) cc_final: 0.7090 (mmm) REVERT: C 217 ASP cc_start: 0.7015 (t70) cc_final: 0.6752 (t70) REVERT: C 232 ASN cc_start: 0.7649 (m-40) cc_final: 0.7449 (m-40) REVERT: C 260 GLU cc_start: 0.7564 (mp0) cc_final: 0.6917 (mp0) REVERT: C 265 LEU cc_start: 0.7562 (mt) cc_final: 0.7296 (mt) REVERT: C 277 THR cc_start: 0.8499 (t) cc_final: 0.7991 (p) REVERT: C 310 LYS cc_start: 0.8162 (mmmt) cc_final: 0.7861 (mmmm) REVERT: C 348 GLN cc_start: 0.7768 (pt0) cc_final: 0.7271 (pm20) REVERT: C 350 VAL cc_start: 0.7680 (t) cc_final: 0.7279 (p) REVERT: C 358 LYS cc_start: 0.7672 (tppp) cc_final: 0.7196 (tppp) REVERT: C 378 GLN cc_start: 0.7932 (mm110) cc_final: 0.7694 (mm-40) REVERT: C 382 CYS cc_start: 0.7761 (t) cc_final: 0.7351 (t) REVERT: C 383 MET cc_start: 0.7166 (tmm) cc_final: 0.6882 (tmm) REVERT: C 428 ARG cc_start: 0.7610 (tpt90) cc_final: 0.7341 (tpt90) REVERT: C 436 LYS cc_start: 0.7525 (tmmt) cc_final: 0.7309 (tmmt) REVERT: C 437 ASP cc_start: 0.7391 (m-30) cc_final: 0.6979 (m-30) REVERT: L 3 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6881 (mm-30) REVERT: L 11 GLN cc_start: 0.6135 (mt0) cc_final: 0.5777 (mt0) REVERT: L 19 LYS cc_start: 0.7884 (mmpt) cc_final: 0.7487 (mmpt) REVERT: L 42 LEU cc_start: 0.7995 (mp) cc_final: 0.7360 (tt) REVERT: L 73 MET cc_start: 0.7898 (mmt) cc_final: 0.7163 (mmt) REVERT: L 74 ASP cc_start: 0.7194 (m-30) cc_final: 0.6939 (m-30) REVERT: L 88 ASP cc_start: 0.7170 (t70) cc_final: 0.6829 (t0) REVERT: L 89 ASN cc_start: 0.7816 (m110) cc_final: 0.7547 (m-40) REVERT: L 157 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7234 (tm-30) REVERT: L 163 ILE cc_start: 0.6925 (mm) cc_final: 0.6714 (mm) REVERT: L 164 MET cc_start: 0.7601 (tpp) cc_final: 0.7127 (tpp) REVERT: L 167 PHE cc_start: 0.6798 (m-80) cc_final: 0.6181 (m-10) REVERT: L 170 MET cc_start: 0.7485 (ptm) cc_final: 0.6886 (pmm) REVERT: L 174 LYS cc_start: 0.8017 (mppt) cc_final: 0.7773 (mppt) REVERT: L 191 GLN cc_start: 0.7578 (mp-120) cc_final: 0.6808 (mp-120) REVERT: L 233 MET cc_start: 0.8000 (mtm) cc_final: 0.7777 (mtm) REVERT: L 260 PHE cc_start: 0.8022 (m-80) cc_final: 0.7729 (m-10) REVERT: L 296 SER cc_start: 0.8290 (m) cc_final: 0.7959 (t) REVERT: L 323 MET cc_start: 0.7147 (tpp) cc_final: 0.5991 (tmm) REVERT: L 324 LYS cc_start: 0.6676 (tttm) cc_final: 0.6398 (tttm) REVERT: L 327 ASP cc_start: 0.6781 (m-30) cc_final: 0.5977 (m-30) REVERT: L 329 GLN cc_start: 0.7295 (mt0) cc_final: 0.6855 (mt0) REVERT: L 330 MET cc_start: 0.7003 (mmp) cc_final: 0.6634 (mmp) REVERT: L 376 GLU cc_start: 0.7342 (mp0) cc_final: 0.7120 (mp0) REVERT: L 384 GLN cc_start: 0.7452 (mt0) cc_final: 0.6928 (mp10) REVERT: L 407 GLU cc_start: 0.7723 (mt-10) cc_final: 0.6114 (mt-10) REVERT: L 410 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8331 (mt-10) REVERT: L 414 ASN cc_start: 0.8228 (t0) cc_final: 0.7918 (t0) REVERT: U 12 MET cc_start: 0.4358 (mtt) cc_final: 0.3947 (mtt) REVERT: U 120 TYR cc_start: 0.7160 (m-80) cc_final: 0.6797 (m-80) REVERT: U 278 ARG cc_start: 0.6207 (ttm170) cc_final: 0.5737 (ttm170) REVERT: U 282 MET cc_start: 0.8084 (tpt) cc_final: 0.7718 (tpt) REVERT: U 307 TYR cc_start: 0.6356 (t80) cc_final: 0.5986 (t80) REVERT: U 312 THR cc_start: 0.6072 (m) cc_final: 0.5599 (p) REVERT: D 14 VAL cc_start: 0.7938 (p) cc_final: 0.7623 (m) REVERT: D 22 GLU cc_start: 0.7370 (tm-30) cc_final: 0.6755 (tm-30) REVERT: D 31 GLN cc_start: 0.7030 (mt0) cc_final: 0.6491 (mt0) REVERT: D 53 ASP cc_start: 0.7564 (m-30) cc_final: 0.7310 (m-30) REVERT: D 70 ARG cc_start: 0.8262 (ttp-110) cc_final: 0.7789 (ttp-110) REVERT: D 91 GLN cc_start: 0.7717 (mp10) cc_final: 0.7414 (mp10) REVERT: D 108 ASN cc_start: 0.6929 (t0) cc_final: 0.6314 (t0) REVERT: D 113 HIS cc_start: 0.7148 (t-90) cc_final: 0.6887 (t-90) REVERT: D 139 GLN cc_start: 0.7012 (mm-40) cc_final: 0.6799 (mp10) REVERT: D 155 PHE cc_start: 0.7480 (t80) cc_final: 0.6900 (t80) REVERT: D 161 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6967 (tm-30) REVERT: D 202 GLU cc_start: 0.6329 (pm20) cc_final: 0.5923 (pm20) REVERT: D 205 ASP cc_start: 0.7406 (m-30) cc_final: 0.6813 (m-30) REVERT: D 209 MET cc_start: 0.7612 (mmm) cc_final: 0.7324 (mpp) REVERT: D 230 TYR cc_start: 0.7395 (m-80) cc_final: 0.7138 (m-80) REVERT: D 232 ASN cc_start: 0.6744 (m110) cc_final: 0.6407 (m110) REVERT: D 254 LEU cc_start: 0.7393 (tp) cc_final: 0.7098 (tp) REVERT: D 260 GLU cc_start: 0.7784 (mp0) cc_final: 0.7471 (mp0) REVERT: D 308 MET cc_start: 0.7760 (mmm) cc_final: 0.7254 (mtt) REVERT: D 319 MET cc_start: 0.6938 (tpt) cc_final: 0.6364 (tpt) REVERT: D 322 CYS cc_start: 0.7897 (t) cc_final: 0.7613 (t) REVERT: D 323 LEU cc_start: 0.8072 (mp) cc_final: 0.7732 (mp) REVERT: D 348 GLN cc_start: 0.8587 (pt0) cc_final: 0.8172 (pt0) REVERT: D 353 CYS cc_start: 0.7800 (t) cc_final: 0.7502 (t) REVERT: D 357 PHE cc_start: 0.7827 (m-80) cc_final: 0.7423 (m-80) REVERT: D 378 GLN cc_start: 0.7859 (mm110) cc_final: 0.7637 (mm110) REVERT: D 379 ARG cc_start: 0.7629 (ptp90) cc_final: 0.7280 (ptp-170) REVERT: D 382 CYS cc_start: 0.7474 (t) cc_final: 0.7179 (t) REVERT: D 383 MET cc_start: 0.7008 (tmm) cc_final: 0.6248 (tmm) REVERT: D 394 TRP cc_start: 0.7647 (m100) cc_final: 0.7268 (m100) REVERT: D 410 PHE cc_start: 0.8109 (m-80) cc_final: 0.7782 (m-80) REVERT: D 420 GLU cc_start: 0.7659 (pt0) cc_final: 0.7355 (pt0) REVERT: D 423 GLU cc_start: 0.7286 (pm20) cc_final: 0.6885 (pm20) REVERT: D 431 MET cc_start: 0.7856 (tpp) cc_final: 0.7515 (tpp) REVERT: M 6 HIS cc_start: 0.7985 (t70) cc_final: 0.7497 (t70) REVERT: M 8 GLN cc_start: 0.6599 (mt0) cc_final: 0.5724 (mt0) REVERT: M 14 ASN cc_start: 0.6817 (m-40) cc_final: 0.5500 (m-40) REVERT: M 15 GLN cc_start: 0.7727 (mm-40) cc_final: 0.7340 (tp-100) REVERT: M 16 ILE cc_start: 0.8559 (pt) cc_final: 0.8295 (pt) REVERT: M 22 GLU cc_start: 0.7392 (tm-30) cc_final: 0.7099 (tp30) REVERT: M 31 ASP cc_start: 0.7436 (t70) cc_final: 0.6787 (t70) REVERT: M 62 ARG cc_start: 0.8253 (ptm160) cc_final: 0.7363 (ttm-80) REVERT: M 73 MET cc_start: 0.7554 (mmt) cc_final: 0.7197 (mmt) REVERT: M 74 ASP cc_start: 0.7426 (m-30) cc_final: 0.6919 (m-30) REVERT: M 86 ARG cc_start: 0.7737 (ttm-80) cc_final: 0.7096 (mmt90) REVERT: M 147 MET cc_start: 0.5811 (tmm) cc_final: 0.5331 (tmm) REVERT: M 154 LYS cc_start: 0.8101 (mmtt) cc_final: 0.7859 (mtpp) REVERT: M 158 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7461 (tp30) REVERT: M 161 ASP cc_start: 0.7337 (p0) cc_final: 0.6684 (p0) REVERT: M 165 ASN cc_start: 0.7241 (t0) cc_final: 0.6539 (t0) REVERT: M 170 MET cc_start: 0.7173 (mtm) cc_final: 0.6102 (mpp) REVERT: M 174 LYS cc_start: 0.8108 (mppt) cc_final: 0.7366 (mppt) REVERT: M 181 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6970 (mt-10) REVERT: M 192 LEU cc_start: 0.8576 (mt) cc_final: 0.8271 (mp) REVERT: M 210 ILE cc_start: 0.7201 (mm) cc_final: 0.6952 (mm) REVERT: M 225 LEU cc_start: 0.7438 (mt) cc_final: 0.7091 (mp) REVERT: M 257 MET cc_start: 0.7089 (mmm) cc_final: 0.6668 (mmm) REVERT: M 267 MET cc_start: 0.7620 (ttp) cc_final: 0.7118 (ttp) REVERT: M 276 ARG cc_start: 0.7276 (tpt90) cc_final: 0.6489 (tpt90) REVERT: M 288 GLU cc_start: 0.7474 (tt0) cc_final: 0.6969 (tt0) REVERT: M 289 LEU cc_start: 0.8039 (mp) cc_final: 0.7788 (mp) REVERT: M 293 MET cc_start: 0.7732 (ttt) cc_final: 0.7512 (ttt) REVERT: M 294 PHE cc_start: 0.7984 (m-80) cc_final: 0.7665 (m-80) REVERT: M 296 SER cc_start: 0.8258 (m) cc_final: 0.7980 (t) REVERT: M 303 CYS cc_start: 0.7195 (m) cc_final: 0.6892 (m) REVERT: M 307 HIS cc_start: 0.7608 (m90) cc_final: 0.7337 (m-70) REVERT: M 316 ILE cc_start: 0.8345 (mp) cc_final: 0.8053 (mp) REVERT: M 323 MET cc_start: 0.7720 (mmm) cc_final: 0.6477 (tpp) REVERT: M 327 ASP cc_start: 0.7802 (m-30) cc_final: 0.7278 (m-30) REVERT: M 331 LEU cc_start: 0.7588 (tp) cc_final: 0.7378 (tp) REVERT: M 337 ASN cc_start: 0.8230 (m110) cc_final: 0.7984 (m-40) REVERT: M 362 LYS cc_start: 0.7146 (tppt) cc_final: 0.6232 (tppt) REVERT: M 363 MET cc_start: 0.7884 (mpp) cc_final: 0.7619 (mpp) REVERT: M 366 THR cc_start: 0.7998 (m) cc_final: 0.7426 (p) REVERT: M 385 PHE cc_start: 0.8245 (t80) cc_final: 0.7882 (t80) REVERT: M 389 PHE cc_start: 0.7783 (t80) cc_final: 0.7551 (t80) REVERT: M 406 MET cc_start: 0.6620 (ptm) cc_final: 0.6346 (ptm) REVERT: M 407 GLU cc_start: 0.6608 (mt-10) cc_final: 0.4490 (mt-10) REVERT: M 412 GLU cc_start: 0.7501 (tm-30) cc_final: 0.7013 (tm-30) REVERT: V 59 GLU cc_start: 0.6579 (mt-10) cc_final: 0.5388 (mp0) REVERT: V 60 GLN cc_start: 0.7284 (mt0) cc_final: 0.6630 (tm-30) REVERT: V 64 ASP cc_start: 0.5302 (m-30) cc_final: 0.4808 (p0) REVERT: V 154 SER cc_start: 0.7836 (t) cc_final: 0.7189 (p) REVERT: V 180 MET cc_start: 0.7526 (mmt) cc_final: 0.7130 (mmt) REVERT: V 185 GLU cc_start: 0.8027 (mt-10) cc_final: 0.7556 (mt-10) REVERT: V 254 ILE cc_start: 0.7996 (mt) cc_final: 0.7767 (mt) REVERT: V 284 ARG cc_start: 0.7765 (mmm-85) cc_final: 0.7506 (mmm-85) REVERT: E 20 CYS cc_start: 0.8287 (t) cc_final: 0.5519 (t) REVERT: E 24 TYR cc_start: 0.7349 (m-10) cc_final: 0.7005 (m-80) REVERT: E 35 GLN cc_start: 0.7678 (pm20) cc_final: 0.6847 (pm20) REVERT: E 61 GLU cc_start: 0.7215 (tm-30) cc_final: 0.6660 (tm-30) REVERT: E 83 GLU cc_start: 0.7319 (tm-30) cc_final: 0.6990 (tm-30) REVERT: E 91 GLN cc_start: 0.7413 (mp10) cc_final: 0.7084 (mp10) REVERT: E 107 ASN cc_start: 0.6786 (m-40) cc_final: 0.6335 (m-40) REVERT: E 108 ASN cc_start: 0.7566 (t0) cc_final: 0.6954 (t0) REVERT: E 131 LEU cc_start: 0.8084 (mt) cc_final: 0.7849 (mt) REVERT: E 160 MET cc_start: 0.7705 (mmm) cc_final: 0.7388 (mmp) REVERT: E 218 ILE cc_start: 0.8263 (mt) cc_final: 0.7990 (mt) REVERT: E 223 LEU cc_start: 0.7854 (tp) cc_final: 0.7327 (tp) REVERT: E 230 TYR cc_start: 0.7028 (m-10) cc_final: 0.5694 (m-10) REVERT: E 232 ASN cc_start: 0.6502 (m110) cc_final: 0.6300 (m110) REVERT: E 237 ILE cc_start: 0.7773 (mt) cc_final: 0.7434 (tp) REVERT: E 249 ARG cc_start: 0.7686 (mtm110) cc_final: 0.7483 (ttp-110) REVERT: E 298 THR cc_start: 0.8621 (m) cc_final: 0.8358 (m) REVERT: E 312 ASP cc_start: 0.7511 (t70) cc_final: 0.7025 (t70) REVERT: E 319 MET cc_start: 0.6771 (tpt) cc_final: 0.6271 (tpt) REVERT: E 333 ASP cc_start: 0.7591 (p0) cc_final: 0.7095 (p0) REVERT: E 344 LYS cc_start: 0.8461 (ttmt) cc_final: 0.8220 (ttmt) REVERT: E 398 ASP cc_start: 0.8009 (t0) cc_final: 0.7741 (t0) REVERT: E 407 LYS cc_start: 0.8785 (mmmm) cc_final: 0.8398 (mtpt) REVERT: E 424 PHE cc_start: 0.7341 (m-80) cc_final: 0.7081 (m-80) REVERT: E 436 LYS cc_start: 0.8392 (tmmt) cc_final: 0.8133 (tmmt) REVERT: N 21 TRP cc_start: 0.7788 (m100) cc_final: 0.7069 (m100) REVERT: N 22 GLU cc_start: 0.6908 (tp30) cc_final: 0.6491 (tp30) REVERT: N 24 ILE cc_start: 0.7308 (pt) cc_final: 0.7046 (pt) REVERT: N 36 TYR cc_start: 0.7339 (t80) cc_final: 0.7134 (t80) REVERT: N 53 GLU cc_start: 0.6318 (tm-30) cc_final: 0.6091 (tm-30) REVERT: N 57 ASN cc_start: 0.7695 (t0) cc_final: 0.7066 (p0) REVERT: N 62 ARG cc_start: 0.6368 (mtm-85) cc_final: 0.5569 (mpp80) REVERT: N 83 GLN cc_start: 0.7409 (mp-120) cc_final: 0.7165 (mm-40) REVERT: N 99 ASN cc_start: 0.6825 (m-40) cc_final: 0.6423 (m110) REVERT: N 103 LYS cc_start: 0.7598 (mttt) cc_final: 0.7208 (tppt) REVERT: N 121 ARG cc_start: 0.7358 (mtm180) cc_final: 0.6824 (mtm-85) REVERT: N 123 GLU cc_start: 0.8353 (mm-30) cc_final: 0.7683 (tp30) REVERT: N 133 PHE cc_start: 0.6431 (m-80) cc_final: 0.5389 (m-80) REVERT: N 134 GLN cc_start: 0.7119 (tt0) cc_final: 0.6533 (tt0) REVERT: N 154 LYS cc_start: 0.8371 (mmtt) cc_final: 0.8013 (mmtm) REVERT: N 161 ASP cc_start: 0.7649 (p0) cc_final: 0.7256 (p0) REVERT: N 164 MET cc_start: 0.7437 (tpp) cc_final: 0.6479 (tpp) REVERT: N 165 ASN cc_start: 0.7727 (t0) cc_final: 0.7153 (t0) REVERT: N 174 LYS cc_start: 0.7806 (mppt) cc_final: 0.7075 (mppt) REVERT: N 180 VAL cc_start: 0.7855 (t) cc_final: 0.7522 (t) REVERT: N 181 GLU cc_start: 0.7410 (mt-10) cc_final: 0.6841 (mt-10) REVERT: N 204 ASN cc_start: 0.7436 (m-40) cc_final: 0.7050 (m-40) REVERT: N 212 PHE cc_start: 0.6387 (m-80) cc_final: 0.6186 (m-80) REVERT: N 216 LYS cc_start: 0.6614 (mttt) cc_final: 0.6300 (mttt) REVERT: N 224 ASP cc_start: 0.6380 (m-30) cc_final: 0.6145 (m-30) REVERT: N 233 MET cc_start: 0.7783 (mtp) cc_final: 0.7315 (mtt) REVERT: N 241 ARG cc_start: 0.7789 (ttm110) cc_final: 0.7443 (ttp-110) REVERT: N 257 MET cc_start: 0.6356 (mmm) cc_final: 0.5603 (tpp) REVERT: N 266 PHE cc_start: 0.7522 (m-80) cc_final: 0.6722 (m-80) REVERT: N 276 ARG cc_start: 0.7495 (tpt90) cc_final: 0.6832 (tpt90) REVERT: N 290 THR cc_start: 0.8442 (m) cc_final: 0.7912 (p) REVERT: N 292 GLN cc_start: 0.8089 (tt0) cc_final: 0.7791 (tt0) REVERT: N 293 MET cc_start: 0.5923 (mmm) cc_final: 0.5205 (mmm) REVERT: N 323 MET cc_start: 0.7602 (mmm) cc_final: 0.7061 (ttt) REVERT: N 330 MET cc_start: 0.7058 (mmm) cc_final: 0.6829 (mmm) REVERT: N 364 SER cc_start: 0.7720 (t) cc_final: 0.7372 (p) REVERT: N 368 ILE cc_start: 0.7984 (mp) cc_final: 0.7630 (mp) REVERT: N 375 GLN cc_start: 0.7430 (pm20) cc_final: 0.7135 (pm20) REVERT: N 381 ILE cc_start: 0.8239 (mt) cc_final: 0.7985 (mm) REVERT: N 389 PHE cc_start: 0.7008 (t80) cc_final: 0.6722 (t80) REVERT: N 392 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7550 (mtmm) REVERT: N 417 ASP cc_start: 0.6632 (m-30) cc_final: 0.4956 (t0) REVERT: N 421 GLU cc_start: 0.7169 (pt0) cc_final: 0.6286 (pt0) REVERT: W 95 MET cc_start: 0.5054 (mmm) cc_final: 0.4247 (mmm) REVERT: W 101 ASP cc_start: 0.6148 (t0) cc_final: 0.5811 (t0) REVERT: W 119 ILE cc_start: 0.7234 (mt) cc_final: 0.7029 (mt) REVERT: W 120 TYR cc_start: 0.6222 (m-10) cc_final: 0.5909 (m-10) REVERT: W 166 LYS cc_start: 0.7808 (tmmt) cc_final: 0.7547 (tmmt) REVERT: W 206 SER cc_start: 0.6951 (m) cc_final: 0.6571 (t) REVERT: W 211 ASN cc_start: 0.5551 (m-40) cc_final: 0.5343 (m-40) REVERT: W 250 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6843 (mt-10) REVERT: W 261 LEU cc_start: 0.7956 (tp) cc_final: 0.7669 (tp) REVERT: W 265 ILE cc_start: 0.7902 (mm) cc_final: 0.7624 (mt) REVERT: W 280 SER cc_start: 0.6837 (t) cc_final: 0.6459 (p) REVERT: W 282 MET cc_start: 0.7702 (tpt) cc_final: 0.7345 (tpt) REVERT: F 14 VAL cc_start: 0.7521 (p) cc_final: 0.6996 (t) REVERT: F 18 ASN cc_start: 0.7578 (m-40) cc_final: 0.7144 (m110) REVERT: F 22 GLU cc_start: 0.7330 (tm-30) cc_final: 0.6950 (tp30) REVERT: F 24 TYR cc_start: 0.6548 (m-10) cc_final: 0.5867 (m-80) REVERT: F 31 GLN cc_start: 0.6697 (mt0) cc_final: 0.6321 (tt0) REVERT: F 70 ARG cc_start: 0.8445 (ttm-80) cc_final: 0.8147 (ttm-80) REVERT: F 91 GLN cc_start: 0.7226 (mm110) cc_final: 0.6942 (mp10) REVERT: F 108 ASN cc_start: 0.7271 (t0) cc_final: 0.7009 (t0) REVERT: F 167 TYR cc_start: 0.7404 (m-80) cc_final: 0.7094 (m-10) REVERT: F 175 PHE cc_start: 0.7009 (m-80) cc_final: 0.6749 (m-10) REVERT: F 233 LEU cc_start: 0.7735 (mp) cc_final: 0.7383 (tt) REVERT: F 250 PHE cc_start: 0.7057 (m-80) cc_final: 0.6754 (m-80) REVERT: F 277 THR cc_start: 0.8379 (t) cc_final: 0.7696 (p) REVERT: F 278 TYR cc_start: 0.7806 (t80) cc_final: 0.7520 (t80) REVERT: F 289 HIS cc_start: 0.4477 (t-170) cc_final: 0.4265 (t-170) REVERT: F 306 ASN cc_start: 0.7638 (m110) cc_final: 0.7405 (m-40) REVERT: F 308 MET cc_start: 0.7933 (mmm) cc_final: 0.7596 (mmm) REVERT: F 319 MET cc_start: 0.6547 (tpt) cc_final: 0.5762 (tpt) REVERT: F 322 CYS cc_start: 0.7786 (t) cc_final: 0.7255 (t) REVERT: F 323 LEU cc_start: 0.7759 (mt) cc_final: 0.7526 (mp) REVERT: F 333 ASP cc_start: 0.8059 (p0) cc_final: 0.7742 (p0) REVERT: F 357 PHE cc_start: 0.7570 (m-80) cc_final: 0.6898 (m-80) REVERT: F 358 LYS cc_start: 0.6706 (tttp) cc_final: 0.6251 (ttmm) REVERT: F 379 ARG cc_start: 0.7644 (ptp90) cc_final: 0.7125 (mtp180) REVERT: F 383 MET cc_start: 0.7735 (tmm) cc_final: 0.7033 (tmm) REVERT: F 386 ASN cc_start: 0.7706 (t0) cc_final: 0.7021 (t0) REVERT: O 5 VAL cc_start: 0.7772 (t) cc_final: 0.7072 (t) REVERT: O 8 GLN cc_start: 0.6902 (mt0) cc_final: 0.6433 (mt0) REVERT: O 24 ILE cc_start: 0.7497 (pt) cc_final: 0.6925 (mt) REVERT: O 32 PRO cc_start: 0.5124 (Cg_exo) cc_final: 0.4843 (Cg_endo) REVERT: O 65 LEU cc_start: 0.7824 (mp) cc_final: 0.7410 (mt) REVERT: O 74 ASP cc_start: 0.7405 (m-30) cc_final: 0.7036 (m-30) REVERT: O 121 ARG cc_start: 0.7927 (ptp-170) cc_final: 0.7683 (ptp-170) REVERT: O 125 GLU cc_start: 0.6186 (mp0) cc_final: 0.5883 (mp0) REVERT: O 128 ASP cc_start: 0.5826 (t70) cc_final: 0.5417 (t0) REVERT: O 145 SER cc_start: 0.8352 (p) cc_final: 0.8040 (p) REVERT: O 150 LEU cc_start: 0.8055 (tp) cc_final: 0.7693 (mm) REVERT: O 184 ASN cc_start: 0.7888 (m-40) cc_final: 0.7583 (m-40) REVERT: O 247 ASN cc_start: 0.6895 (m110) cc_final: 0.6632 (m110) REVERT: O 257 MET cc_start: 0.6240 (mmm) cc_final: 0.5977 (mmm) REVERT: O 267 MET cc_start: 0.7512 (ttp) cc_final: 0.7189 (ttp) REVERT: O 270 PHE cc_start: 0.7828 (t80) cc_final: 0.7498 (t80) REVERT: O 281 TYR cc_start: 0.7426 (m-80) cc_final: 0.6971 (t80) REVERT: O 288 GLU cc_start: 0.7329 (tt0) cc_final: 0.6898 (pp20) REVERT: O 289 LEU cc_start: 0.7930 (mp) cc_final: 0.6464 (mp) REVERT: O 293 MET cc_start: 0.6404 (tpt) cc_final: 0.6077 (tpt) REVERT: O 299 MET cc_start: 0.7335 (mmp) cc_final: 0.7070 (mmp) REVERT: O 303 CYS cc_start: 0.5786 (m) cc_final: 0.5114 (m) REVERT: O 330 MET cc_start: 0.6573 (mmp) cc_final: 0.6301 (mmp) REVERT: O 331 LEU cc_start: 0.7875 (tp) cc_final: 0.7644 (tp) REVERT: O 367 PHE cc_start: 0.7603 (t80) cc_final: 0.7303 (t80) REVERT: O 391 ARG cc_start: 0.5102 (ttp-110) cc_final: 0.4694 (ttp-110) REVERT: O 406 MET cc_start: 0.6187 (ppp) cc_final: 0.4951 (ppp) REVERT: O 407 GLU cc_start: 0.7489 (mt-10) cc_final: 0.6687 (mt-10) REVERT: O 421 GLU cc_start: 0.7361 (pt0) cc_final: 0.6974 (pt0) REVERT: X 54 SER cc_start: 0.7966 (t) cc_final: 0.7593 (p) REVERT: X 59 GLU cc_start: 0.7523 (mt-10) cc_final: 0.6642 (tp30) REVERT: X 120 TYR cc_start: 0.5848 (m-80) cc_final: 0.5549 (m-80) REVERT: X 185 GLU cc_start: 0.6710 (mt-10) cc_final: 0.6307 (mt-10) REVERT: X 214 GLN cc_start: 0.6100 (mp10) cc_final: 0.5629 (mm110) REVERT: X 247 VAL cc_start: 0.7369 (m) cc_final: 0.7138 (p) REVERT: X 265 ILE cc_start: 0.8122 (mm) cc_final: 0.7751 (tp) REVERT: X 281 LYS cc_start: 0.7402 (ptpt) cc_final: 0.6984 (ptpt) REVERT: X 282 MET cc_start: 0.7818 (tpt) cc_final: 0.7005 (tpp) REVERT: X 287 GLN cc_start: 0.7026 (tm-30) cc_final: 0.6673 (tm-30) REVERT: X 311 GLU cc_start: 0.6877 (tt0) cc_final: 0.6541 (tt0) REVERT: G 28 HIS cc_start: 0.7129 (m170) cc_final: 0.5888 (m-70) REVERT: G 61 GLU cc_start: 0.7429 (tm-30) cc_final: 0.6692 (tm-30) REVERT: G 108 ASN cc_start: 0.6849 (t0) cc_final: 0.5849 (t0) REVERT: G 124 VAL cc_start: 0.7932 (m) cc_final: 0.7668 (p) REVERT: G 127 ARG cc_start: 0.7086 (mmm160) cc_final: 0.6763 (mmm-85) REVERT: G 139 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7396 (mp10) REVERT: G 155 PHE cc_start: 0.7508 (t80) cc_final: 0.7144 (t80) REVERT: G 161 GLU cc_start: 0.7000 (tm-30) cc_final: 0.6295 (tm-30) REVERT: G 182 GLN cc_start: 0.6573 (pm20) cc_final: 0.6169 (pm20) REVERT: G 183 VAL cc_start: 0.7072 (t) cc_final: 0.6769 (t) REVERT: G 211 ASP cc_start: 0.6796 (t70) cc_final: 0.6387 (t0) REVERT: G 249 ARG cc_start: 0.7148 (mtm110) cc_final: 0.6844 (mtp-110) REVERT: G 294 VAL cc_start: 0.7482 (p) cc_final: 0.7084 (m) REVERT: G 298 THR cc_start: 0.8251 (m) cc_final: 0.7939 (p) REVERT: G 318 TYR cc_start: 0.6795 (m-10) cc_final: 0.6514 (m-10) REVERT: G 326 ARG cc_start: 0.7332 (mtm180) cc_final: 0.7114 (ttm-80) REVERT: G 358 LYS cc_start: 0.7819 (tppp) cc_final: 0.7102 (ttmt) REVERT: G 379 ARG cc_start: 0.7769 (mtp180) cc_final: 0.7323 (mtp180) REVERT: G 382 CYS cc_start: 0.7521 (t) cc_final: 0.6929 (m) REVERT: G 383 MET cc_start: 0.7391 (tmm) cc_final: 0.6379 (tmm) REVERT: G 385 SER cc_start: 0.8113 (t) cc_final: 0.7005 (m) REVERT: G 386 ASN cc_start: 0.7532 (t0) cc_final: 0.6733 (t0) REVERT: G 398 ASP cc_start: 0.7180 (t70) cc_final: 0.6732 (t0) REVERT: G 423 GLU cc_start: 0.5942 (pm20) cc_final: 0.5670 (pm20) REVERT: G 429 GLU cc_start: 0.7210 (tp30) cc_final: 0.6519 (pp20) REVERT: P 3 GLU cc_start: 0.7800 (mm-30) cc_final: 0.6888 (mm-30) REVERT: P 8 GLN cc_start: 0.6639 (mt0) cc_final: 0.5884 (mt0) REVERT: P 15 GLN cc_start: 0.7670 (mm-40) cc_final: 0.7206 (tp-100) REVERT: P 16 ILE cc_start: 0.8344 (pt) cc_final: 0.8044 (pt) REVERT: P 22 GLU cc_start: 0.7230 (tm-30) cc_final: 0.6662 (tm-30) REVERT: P 46 ARG cc_start: 0.7733 (tpp80) cc_final: 0.7480 (tpp80) REVERT: P 65 LEU cc_start: 0.7522 (mp) cc_final: 0.7166 (mt) REVERT: P 83 GLN cc_start: 0.7507 (mm-40) cc_final: 0.7236 (mm-40) REVERT: P 92 PHE cc_start: 0.7780 (p90) cc_final: 0.7156 (p90) REVERT: P 123 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8304 (mm-30) REVERT: P 154 LYS cc_start: 0.7847 (mmtt) cc_final: 0.7480 (mmtt) REVERT: P 170 MET cc_start: 0.7550 (ptm) cc_final: 0.7293 (ptp) REVERT: P 174 LYS cc_start: 0.7645 (mppt) cc_final: 0.7146 (mppt) REVERT: P 183 TYR cc_start: 0.6934 (m-80) cc_final: 0.6664 (m-80) REVERT: P 191 GLN cc_start: 0.7737 (mp-120) cc_final: 0.7443 (mp-120) REVERT: P 194 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7381 (mm-30) REVERT: P 207 LEU cc_start: 0.7952 (mt) cc_final: 0.7712 (mt) REVERT: P 208 TYR cc_start: 0.6773 (m-80) cc_final: 0.6402 (m-80) REVERT: P 245 GLN cc_start: 0.7824 (mt0) cc_final: 0.7104 (mp10) REVERT: P 256 ASN cc_start: 0.8171 (m-40) cc_final: 0.7243 (m110) REVERT: P 267 MET cc_start: 0.7819 (ttm) cc_final: 0.7590 (ttt) REVERT: P 292 GLN cc_start: 0.7988 (tt0) cc_final: 0.7765 (tm-30) REVERT: P 296 SER cc_start: 0.8430 (m) cc_final: 0.8019 (t) REVERT: P 306 ARG cc_start: 0.7248 (mtm180) cc_final: 0.6698 (mtm180) REVERT: P 318 ARG cc_start: 0.7130 (mtp180) cc_final: 0.6541 (mtm-85) REVERT: P 327 ASP cc_start: 0.7568 (m-30) cc_final: 0.7198 (m-30) REVERT: P 330 MET cc_start: 0.6962 (mmp) cc_final: 0.6625 (mmp) REVERT: P 355 ASP cc_start: 0.7834 (m-30) cc_final: 0.6939 (m-30) REVERT: P 379 LYS cc_start: 0.7547 (ttmt) cc_final: 0.7136 (ttpp) REVERT: P 385 PHE cc_start: 0.8054 (t80) cc_final: 0.7650 (t80) REVERT: P 406 MET cc_start: 0.5813 (ptm) cc_final: 0.5103 (ptm) REVERT: P 407 GLU cc_start: 0.6290 (mt-10) cc_final: 0.5420 (mt-10) REVERT: P 410 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7065 (mt-10) REVERT: P 412 GLU cc_start: 0.7463 (tm-30) cc_final: 0.6781 (tm-30) REVERT: Z 48 PHE cc_start: 0.5785 (m-80) cc_final: 0.5484 (m-80) REVERT: Z 59 GLU cc_start: 0.6905 (pt0) cc_final: 0.5926 (mp0) REVERT: Z 60 GLN cc_start: 0.7446 (mt0) cc_final: 0.7108 (tm-30) REVERT: Z 95 MET cc_start: 0.5746 (mmp) cc_final: 0.5305 (mmp) REVERT: Z 131 LYS cc_start: 0.6120 (pttt) cc_final: 0.5685 (ptmm) REVERT: Z 180 MET cc_start: 0.6632 (mpp) cc_final: 0.6094 (mpp) REVERT: Z 185 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7222 (mt-10) REVERT: Z 215 GLU cc_start: 0.5350 (pt0) cc_final: 0.4160 (mp0) REVERT: Z 261 LEU cc_start: 0.7187 (tp) cc_final: 0.6949 (tp) REVERT: Z 282 MET cc_start: 0.7710 (tpt) cc_final: 0.7259 (tpt) REVERT: H 102 LYS cc_start: 0.7801 (ptpt) cc_final: 0.7278 (ptpt) REVERT: H 108 ASN cc_start: 0.7268 (t0) cc_final: 0.6710 (t0) REVERT: H 116 ILE cc_start: 0.8229 (mm) cc_final: 0.7541 (tp) REVERT: H 133 ASP cc_start: 0.6928 (m-30) cc_final: 0.6588 (m-30) REVERT: H 144 PHE cc_start: 0.7432 (m-80) cc_final: 0.6715 (m-10) REVERT: H 189 GLU cc_start: 0.6955 (pm20) cc_final: 0.6344 (pm20) REVERT: H 208 PHE cc_start: 0.7575 (m-80) cc_final: 0.7284 (m-80) REVERT: H 230 TYR cc_start: 0.6857 (m-10) cc_final: 0.6135 (m-80) REVERT: H 245 THR cc_start: 0.6487 (t) cc_final: 0.6248 (p) REVERT: H 278 TYR cc_start: 0.7260 (t80) cc_final: 0.6547 (t80) REVERT: H 291 GLN cc_start: 0.6345 (tt0) cc_final: 0.5713 (mm-40) REVERT: H 298 THR cc_start: 0.8547 (m) cc_final: 0.8332 (p) REVERT: H 312 ASP cc_start: 0.7095 (t70) cc_final: 0.6575 (t70) REVERT: H 319 MET cc_start: 0.5882 (tpt) cc_final: 0.5132 (tpt) REVERT: H 326 ARG cc_start: 0.7319 (mtp180) cc_final: 0.7042 (mtm180) REVERT: H 350 VAL cc_start: 0.8658 (t) cc_final: 0.8153 (m) REVERT: H 358 LYS cc_start: 0.7674 (tttp) cc_final: 0.7200 (mmtt) REVERT: H 359 VAL cc_start: 0.8436 (p) cc_final: 0.8055 (m) REVERT: H 386 ASN cc_start: 0.7169 (t0) cc_final: 0.6793 (t0) REVERT: H 390 ILE cc_start: 0.8418 (mp) cc_final: 0.7996 (tp) REVERT: H 398 ASP cc_start: 0.7901 (t0) cc_final: 0.7509 (t0) REVERT: H 414 TYR cc_start: 0.7838 (m-80) cc_final: 0.7336 (m-80) REVERT: H 419 MET cc_start: 0.6246 (mmt) cc_final: 0.5535 (mmt) REVERT: H 431 MET cc_start: 0.6929 (tpp) cc_final: 0.6468 (tpp) REVERT: H 436 LYS cc_start: 0.8152 (tmmt) cc_final: 0.7909 (tmmt) REVERT: R 6 HIS cc_start: 0.6728 (t70) cc_final: 0.6465 (t70) REVERT: R 22 GLU cc_start: 0.6041 (tm-30) cc_final: 0.5519 (tm-30) REVERT: R 45 GLU cc_start: 0.6351 (tp30) cc_final: 0.5891 (tp30) REVERT: R 48 ASN cc_start: 0.7352 (p0) cc_final: 0.7073 (p0) REVERT: R 53 GLU cc_start: 0.5545 (tm-30) cc_final: 0.5295 (tm-30) REVERT: R 64 ILE cc_start: 0.7975 (mp) cc_final: 0.7748 (mp) REVERT: R 83 GLN cc_start: 0.7751 (mp-120) cc_final: 0.6994 (mm-40) REVERT: R 99 ASN cc_start: 0.6424 (m-40) cc_final: 0.5512 (m110) REVERT: R 123 GLU cc_start: 0.8244 (mm-30) cc_final: 0.7965 (mm-30) REVERT: R 165 ASN cc_start: 0.7742 (t0) cc_final: 0.7526 (t0) REVERT: R 194 GLU cc_start: 0.6940 (mp0) cc_final: 0.6102 (mp0) REVERT: R 233 MET cc_start: 0.7691 (mtp) cc_final: 0.7447 (mtm) REVERT: R 241 ARG cc_start: 0.7294 (ttm110) cc_final: 0.6863 (ttp-110) REVERT: R 245 GLN cc_start: 0.7153 (mt0) cc_final: 0.6568 (mp10) REVERT: R 259 PRO cc_start: 0.8519 (Cg_endo) cc_final: 0.8287 (Cg_exo) REVERT: R 290 THR cc_start: 0.8171 (m) cc_final: 0.7945 (p) REVERT: R 295 ASP cc_start: 0.7732 (t70) cc_final: 0.7375 (t70) REVERT: R 317 PHE cc_start: 0.7656 (m-80) cc_final: 0.6488 (m-80) REVERT: R 329 GLN cc_start: 0.7757 (mm-40) cc_final: 0.7389 (mm-40) REVERT: R 332 ASN cc_start: 0.8242 (m-40) cc_final: 0.7921 (m110) REVERT: R 347 ASN cc_start: 0.6699 (t0) cc_final: 0.6394 (p0) REVERT: R 367 PHE cc_start: 0.7254 (t80) cc_final: 0.6729 (t80) REVERT: R 391 ARG cc_start: 0.6806 (mmm-85) cc_final: 0.6209 (mmm-85) REVERT: R 392 LYS cc_start: 0.7392 (mtmm) cc_final: 0.7089 (mtmm) REVERT: R 414 ASN cc_start: 0.7380 (p0) cc_final: 0.7175 (p0) REVERT: a 9 ILE cc_start: 0.6877 (mt) cc_final: 0.6672 (mt) REVERT: a 59 GLU cc_start: 0.6177 (pm20) cc_final: 0.5669 (pm20) REVERT: a 60 GLN cc_start: 0.6793 (tm-30) cc_final: 0.6396 (tm-30) REVERT: a 105 MET cc_start: 0.3595 (ppp) cc_final: 0.3353 (ppp) REVERT: a 166 LYS cc_start: 0.7526 (tmmt) cc_final: 0.6995 (tmmt) REVERT: a 253 ASN cc_start: 0.6157 (p0) cc_final: 0.5877 (m-40) REVERT: a 256 LYS cc_start: 0.6849 (mmmm) cc_final: 0.6645 (mmmm) REVERT: a 282 MET cc_start: 0.7903 (tpt) cc_final: 0.7241 (tpt) REVERT: a 286 LEU cc_start: 0.7644 (mm) cc_final: 0.7345 (mm) outliers start: 5 outliers final: 2 residues processed: 3016 average time/residue: 0.7931 time to fit residues: 4030.7532 Evaluate side-chains 2791 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2788 time to evaluate : 6.894 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 938 optimal weight: 2.9990 chunk 714 optimal weight: 0.3980 chunk 492 optimal weight: 0.0870 chunk 105 optimal weight: 20.0000 chunk 453 optimal weight: 6.9990 chunk 637 optimal weight: 2.9990 chunk 953 optimal weight: 3.9990 chunk 1009 optimal weight: 6.9990 chunk 497 optimal weight: 2.9990 chunk 903 optimal weight: 7.9990 chunk 271 optimal weight: 0.1980 overall best weight: 1.3362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 192 ASN I 234 ASN ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 100 ASN Q 307 HIS Q 329 GLN Q 396 HIS ** Y 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 192 ASN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 ASN J 329 GLN ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 306 ASN ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 384 GLN ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 306 ASN C 335 ASN L 105 HIS L 131 GLN L 190 HIS ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 423 GLN ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 14 ASN ** M 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 329 GLN M 426 GLN ** V 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 56 ASN ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 222 ASN E 289 HIS E 306 ASN ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 14 ASN ** O 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 335 ASN X 86 GLN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 262 GLN ** G 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 396 HIS ** P 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 255 ASN H 234 ASN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 247 ASN ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 53 GLN a 93 HIS ** a 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6430 moved from start: 0.3982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 85851 Z= 0.177 Angle : 0.541 9.142 116424 Z= 0.275 Chirality : 0.043 0.237 12816 Planarity : 0.004 0.063 15075 Dihedral : 10.289 174.189 12231 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 13.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 0.05 % Allowed : 2.24 % Favored : 97.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -0.98 (0.08), residues: 10530 helix: 0.03 (0.08), residues: 4203 sheet: -0.50 (0.12), residues: 1701 loop : -1.26 (0.09), residues: 4626 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP K 344 HIS 0.008 0.001 HIS P 190 PHE 0.020 0.001 PHE V 208 TYR 0.041 0.002 TYR F 230 ARG 0.008 0.000 ARG F 326 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3005 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 3000 time to evaluate : 6.828 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: I 20 CYS cc_start: 0.8028 (t) cc_final: 0.5698 (t) REVERT: I 24 TYR cc_start: 0.7245 (m-10) cc_final: 0.6710 (m-80) REVERT: I 28 HIS cc_start: 0.7502 (m-70) cc_final: 0.7184 (m170) REVERT: I 31 GLN cc_start: 0.6724 (mt0) cc_final: 0.6280 (mt0) REVERT: I 70 ARG cc_start: 0.8247 (ttm110) cc_final: 0.7552 (ptm160) REVERT: I 75 ASP cc_start: 0.6505 (t0) cc_final: 0.6178 (t0) REVERT: I 85 ARG cc_start: 0.7913 (mtt180) cc_final: 0.7446 (mtt180) REVERT: I 91 GLN cc_start: 0.7526 (mp10) cc_final: 0.7249 (mp10) REVERT: I 108 ASN cc_start: 0.7067 (t0) cc_final: 0.6490 (t0) REVERT: I 113 HIS cc_start: 0.7062 (t-90) cc_final: 0.6740 (t-90) REVERT: I 119 GLU cc_start: 0.7362 (pp20) cc_final: 0.7114 (pp20) REVERT: I 121 ILE cc_start: 0.8186 (pt) cc_final: 0.7901 (pt) REVERT: I 134 GLN cc_start: 0.8398 (tm-30) cc_final: 0.8105 (tp-100) REVERT: I 138 LEU cc_start: 0.7175 (tp) cc_final: 0.6973 (tp) REVERT: I 139 GLN cc_start: 0.7496 (mm-40) cc_final: 0.7149 (mp10) REVERT: I 144 PHE cc_start: 0.7596 (m-80) cc_final: 0.6803 (m-80) REVERT: I 155 PHE cc_start: 0.7314 (t80) cc_final: 0.6814 (t80) REVERT: I 189 GLU cc_start: 0.7159 (pm20) cc_final: 0.6361 (pm20) REVERT: I 202 GLU cc_start: 0.6817 (pm20) cc_final: 0.6251 (pm20) REVERT: I 211 ASP cc_start: 0.6912 (t70) cc_final: 0.6548 (t0) REVERT: I 223 LEU cc_start: 0.7194 (tp) cc_final: 0.6812 (tp) REVERT: I 232 ASN cc_start: 0.6686 (m110) cc_final: 0.6296 (m110) REVERT: I 261 PHE cc_start: 0.7830 (m-80) cc_final: 0.7459 (m-10) REVERT: I 278 TYR cc_start: 0.8048 (t80) cc_final: 0.7848 (t80) REVERT: I 298 THR cc_start: 0.7782 (m) cc_final: 0.7386 (p) REVERT: I 308 MET cc_start: 0.7753 (mmm) cc_final: 0.7248 (mmm) REVERT: I 312 ASP cc_start: 0.7108 (t70) cc_final: 0.6501 (t70) REVERT: I 323 LEU cc_start: 0.8044 (mp) cc_final: 0.7726 (mp) REVERT: I 324 LEU cc_start: 0.8506 (mp) cc_final: 0.8129 (mp) REVERT: I 333 ASP cc_start: 0.7844 (p0) cc_final: 0.7623 (p0) REVERT: I 344 LYS cc_start: 0.8543 (ttmt) cc_final: 0.8307 (mtpp) REVERT: I 362 ASN cc_start: 0.7797 (t0) cc_final: 0.7580 (t0) REVERT: I 378 GLN cc_start: 0.7921 (mm110) cc_final: 0.7692 (mm110) REVERT: I 379 ARG cc_start: 0.7431 (ptp90) cc_final: 0.7220 (ptp-170) REVERT: I 383 MET cc_start: 0.6877 (tmm) cc_final: 0.6488 (tmm) REVERT: I 386 ASN cc_start: 0.7682 (t0) cc_final: 0.7315 (t0) REVERT: I 394 TRP cc_start: 0.7445 (m100) cc_final: 0.6975 (m100) REVERT: I 398 ASP cc_start: 0.8071 (t70) cc_final: 0.7250 (t0) REVERT: I 408 ARG cc_start: 0.7939 (mmm-85) cc_final: 0.7084 (mmp80) REVERT: I 431 MET cc_start: 0.7825 (tpp) cc_final: 0.6691 (tpt) REVERT: Q 8 GLN cc_start: 0.6925 (mt0) cc_final: 0.6408 (mt0) REVERT: Q 22 GLU cc_start: 0.7305 (tm-30) cc_final: 0.6950 (tm-30) REVERT: Q 31 ASP cc_start: 0.7845 (t0) cc_final: 0.7508 (t0) REVERT: Q 47 ILE cc_start: 0.8692 (tt) cc_final: 0.8409 (tt) REVERT: Q 48 ASN cc_start: 0.8222 (p0) cc_final: 0.7619 (p0) REVERT: Q 53 GLU cc_start: 0.5671 (tm-30) cc_final: 0.5393 (tm-30) REVERT: Q 62 ARG cc_start: 0.7925 (ptp-110) cc_final: 0.7377 (ptp90) REVERT: Q 72 THR cc_start: 0.8272 (p) cc_final: 0.7975 (p) REVERT: Q 73 MET cc_start: 0.7139 (mmm) cc_final: 0.6708 (mmm) REVERT: Q 86 ARG cc_start: 0.7407 (tpp80) cc_final: 0.6771 (tpp80) REVERT: Q 150 LEU cc_start: 0.8704 (tp) cc_final: 0.8477 (tp) REVERT: Q 154 LYS cc_start: 0.7991 (mmtt) cc_final: 0.6607 (mmmm) REVERT: Q 161 ASP cc_start: 0.7483 (p0) cc_final: 0.6922 (p0) REVERT: Q 164 MET cc_start: 0.7567 (tpp) cc_final: 0.7070 (tpp) REVERT: Q 165 ASN cc_start: 0.7165 (t0) cc_final: 0.6647 (t0) REVERT: Q 174 LYS cc_start: 0.7725 (mppt) cc_final: 0.7221 (mppt) REVERT: Q 181 GLU cc_start: 0.7322 (mt-10) cc_final: 0.6904 (mt-10) REVERT: Q 184 ASN cc_start: 0.7223 (m-40) cc_final: 0.6837 (m-40) REVERT: Q 192 LEU cc_start: 0.8491 (mt) cc_final: 0.8201 (mt) REVERT: Q 216 LYS cc_start: 0.5657 (mtmm) cc_final: 0.5257 (mtmm) REVERT: Q 217 LEU cc_start: 0.6086 (mm) cc_final: 0.5790 (mt) REVERT: Q 225 LEU cc_start: 0.8101 (mt) cc_final: 0.7216 (tt) REVERT: Q 247 ASN cc_start: 0.6441 (m-40) cc_final: 0.6140 (m-40) REVERT: Q 256 ASN cc_start: 0.8231 (m-40) cc_final: 0.7542 (m110) REVERT: Q 257 MET cc_start: 0.6897 (mmm) cc_final: 0.6416 (mmm) REVERT: Q 267 MET cc_start: 0.7595 (ttp) cc_final: 0.7214 (ttp) REVERT: Q 281 TYR cc_start: 0.7230 (m-80) cc_final: 0.6879 (m-10) REVERT: Q 286 VAL cc_start: 0.8271 (t) cc_final: 0.7894 (m) REVERT: Q 323 MET cc_start: 0.7767 (ttt) cc_final: 0.6680 (ttp) REVERT: Q 324 LYS cc_start: 0.7020 (tttm) cc_final: 0.6583 (tttm) REVERT: Q 327 ASP cc_start: 0.7333 (m-30) cc_final: 0.6620 (m-30) REVERT: Q 331 LEU cc_start: 0.7560 (tp) cc_final: 0.7278 (tp) REVERT: Q 332 ASN cc_start: 0.7631 (m-40) cc_final: 0.7213 (m-40) REVERT: Q 337 ASN cc_start: 0.8296 (m110) cc_final: 0.8028 (m110) REVERT: Q 355 ASP cc_start: 0.7485 (m-30) cc_final: 0.7174 (m-30) REVERT: Q 379 LYS cc_start: 0.8086 (ttmt) cc_final: 0.7809 (ttmm) REVERT: Q 384 GLN cc_start: 0.7152 (mt0) cc_final: 0.6766 (mt0) REVERT: Q 390 ARG cc_start: 0.7992 (mmm-85) cc_final: 0.7713 (ttm-80) REVERT: Q 396 HIS cc_start: 0.7219 (p-80) cc_final: 0.6848 (p90) REVERT: Q 404 ASP cc_start: 0.8304 (t70) cc_final: 0.7767 (t70) REVERT: Q 407 GLU cc_start: 0.6755 (mt-10) cc_final: 0.5497 (mt-10) REVERT: Q 412 GLU cc_start: 0.7262 (tm-30) cc_final: 0.6105 (tm-30) REVERT: Q 416 ASN cc_start: 0.5921 (m-40) cc_final: 0.5542 (m110) REVERT: Y 60 GLN cc_start: 0.7272 (mt0) cc_final: 0.7033 (tp40) REVERT: Y 95 MET cc_start: 0.5856 (mmp) cc_final: 0.5482 (mmt) REVERT: Y 98 LYS cc_start: 0.6572 (tttm) cc_final: 0.6220 (tttm) REVERT: Y 141 LYS cc_start: 0.6976 (mmmm) cc_final: 0.6738 (mmmm) REVERT: Y 154 SER cc_start: 0.7752 (t) cc_final: 0.7159 (p) REVERT: Y 185 GLU cc_start: 0.8151 (mt-10) cc_final: 0.7577 (mt-10) REVERT: Y 197 MET cc_start: 0.7888 (mmm) cc_final: 0.7405 (mmm) REVERT: Y 205 HIS cc_start: 0.6057 (m-70) cc_final: 0.5554 (m-70) REVERT: Y 256 LYS cc_start: 0.6931 (tptp) cc_final: 0.6556 (mmmm) REVERT: Y 282 MET cc_start: 0.7861 (tpt) cc_final: 0.7594 (tpt) REVERT: A 16 ILE cc_start: 0.7788 (tp) cc_final: 0.7520 (pt) REVERT: A 73 PHE cc_start: 0.7736 (m-80) cc_final: 0.7432 (m-80) REVERT: A 83 GLU cc_start: 0.7322 (tm-30) cc_final: 0.6932 (tm-30) REVERT: A 91 GLN cc_start: 0.6726 (mm110) cc_final: 0.5973 (mm110) REVERT: A 93 PHE cc_start: 0.6241 (m-80) cc_final: 0.5524 (m-80) REVERT: A 107 ASN cc_start: 0.6603 (m-40) cc_final: 0.6315 (m-40) REVERT: A 108 ASN cc_start: 0.7326 (t0) cc_final: 0.6984 (t0) REVERT: A 144 PHE cc_start: 0.7527 (m-80) cc_final: 0.7324 (m-10) REVERT: A 167 TYR cc_start: 0.8136 (m-80) cc_final: 0.7922 (m-10) REVERT: A 182 GLN cc_start: 0.6497 (pm20) cc_final: 0.6245 (pm20) REVERT: A 198 HIS cc_start: 0.6554 (t-90) cc_final: 0.6188 (t-90) REVERT: A 230 TYR cc_start: 0.6592 (m-80) cc_final: 0.6274 (m-80) REVERT: A 232 ASN cc_start: 0.6353 (m110) cc_final: 0.5628 (m110) REVERT: A 235 ARG cc_start: 0.6548 (ttm110) cc_final: 0.6240 (mtm-85) REVERT: A 308 MET cc_start: 0.7562 (mmm) cc_final: 0.7019 (mmm) REVERT: A 312 ASP cc_start: 0.6780 (t70) cc_final: 0.5373 (t0) REVERT: A 314 ARG cc_start: 0.7524 (mtt90) cc_final: 0.6819 (mtt90) REVERT: A 319 MET cc_start: 0.5574 (tpt) cc_final: 0.4674 (tpt) REVERT: A 333 ASP cc_start: 0.7618 (p0) cc_final: 0.7296 (p0) REVERT: A 344 LYS cc_start: 0.8161 (ttmt) cc_final: 0.7715 (mmtp) REVERT: A 350 VAL cc_start: 0.8371 (t) cc_final: 0.5910 (m) REVERT: A 390 ILE cc_start: 0.8267 (mm) cc_final: 0.7929 (tp) REVERT: A 419 MET cc_start: 0.6791 (mmm) cc_final: 0.5403 (mmp) REVERT: A 423 GLU cc_start: 0.7662 (pm20) cc_final: 0.7359 (pm20) REVERT: A 430 ASP cc_start: 0.7248 (t70) cc_final: 0.6536 (t70) REVERT: A 431 MET cc_start: 0.7787 (mmp) cc_final: 0.7455 (mmp) REVERT: J 6 HIS cc_start: 0.7711 (t70) cc_final: 0.7469 (t70) REVERT: J 8 GLN cc_start: 0.7060 (mt0) cc_final: 0.6113 (mt0) REVERT: J 22 GLU cc_start: 0.6737 (tm-30) cc_final: 0.6250 (tm-30) REVERT: J 88 ASP cc_start: 0.7845 (t0) cc_final: 0.7477 (t0) REVERT: J 89 ASN cc_start: 0.7591 (m110) cc_final: 0.7266 (m110) REVERT: J 92 PHE cc_start: 0.7456 (p90) cc_final: 0.7239 (p90) REVERT: J 134 GLN cc_start: 0.6918 (tt0) cc_final: 0.6386 (tt0) REVERT: J 165 ASN cc_start: 0.7980 (t0) cc_final: 0.7658 (t0) REVERT: J 174 LYS cc_start: 0.7595 (mppt) cc_final: 0.7370 (mppt) REVERT: J 181 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7052 (mt-10) REVERT: J 191 GLN cc_start: 0.8398 (mm110) cc_final: 0.8195 (mm-40) REVERT: J 195 ASN cc_start: 0.7578 (m-40) cc_final: 0.7208 (m110) REVERT: J 204 ASN cc_start: 0.8033 (m110) cc_final: 0.7624 (m110) REVERT: J 216 LYS cc_start: 0.5993 (mtmt) cc_final: 0.5692 (mtmt) REVERT: J 222 TYR cc_start: 0.7194 (m-10) cc_final: 0.6930 (m-80) REVERT: J 233 MET cc_start: 0.7299 (mtp) cc_final: 0.6773 (mtp) REVERT: J 247 ASN cc_start: 0.7009 (m-40) cc_final: 0.6609 (m-40) REVERT: J 266 PHE cc_start: 0.7448 (m-80) cc_final: 0.6842 (m-10) REVERT: J 267 MET cc_start: 0.7248 (ttp) cc_final: 0.6629 (ttp) REVERT: J 290 THR cc_start: 0.8175 (m) cc_final: 0.7666 (p) REVERT: J 295 ASP cc_start: 0.7470 (t70) cc_final: 0.7227 (t70) REVERT: J 299 MET cc_start: 0.6396 (mmp) cc_final: 0.5650 (mmp) REVERT: J 300 MET cc_start: 0.7768 (mmm) cc_final: 0.7283 (mtp) REVERT: J 303 CYS cc_start: 0.6987 (m) cc_final: 0.6657 (m) REVERT: J 323 MET cc_start: 0.7501 (mmm) cc_final: 0.6542 (tmm) REVERT: J 328 GLU cc_start: 0.6850 (mp0) cc_final: 0.6412 (mp0) REVERT: J 329 GLN cc_start: 0.7764 (mm-40) cc_final: 0.7427 (mm-40) REVERT: J 330 MET cc_start: 0.7074 (mmp) cc_final: 0.6561 (mmp) REVERT: J 332 ASN cc_start: 0.8081 (m-40) cc_final: 0.7758 (m-40) REVERT: J 347 ASN cc_start: 0.7576 (t0) cc_final: 0.7336 (t0) REVERT: J 366 THR cc_start: 0.8256 (m) cc_final: 0.8016 (m) REVERT: J 367 PHE cc_start: 0.7633 (t80) cc_final: 0.7317 (t80) REVERT: J 368 ILE cc_start: 0.7395 (mm) cc_final: 0.7161 (mm) REVERT: J 379 LYS cc_start: 0.7784 (ttmt) cc_final: 0.7559 (ttmt) REVERT: J 407 GLU cc_start: 0.7174 (mt-10) cc_final: 0.6823 (mt-10) REVERT: J 421 GLU cc_start: 0.7763 (pt0) cc_final: 0.6700 (pt0) REVERT: J 423 GLN cc_start: 0.7621 (tp-100) cc_final: 0.7144 (tp-100) REVERT: S 9 ILE cc_start: 0.7097 (mt) cc_final: 0.6791 (mt) REVERT: S 10 LYS cc_start: 0.5924 (mttt) cc_final: 0.5689 (mptt) REVERT: S 60 GLN cc_start: 0.6509 (tm-30) cc_final: 0.6079 (tm-30) REVERT: S 122 MET cc_start: 0.4280 (mmm) cc_final: 0.3751 (mmm) REVERT: S 154 SER cc_start: 0.7005 (t) cc_final: 0.6765 (t) REVERT: S 166 LYS cc_start: 0.7707 (tmmt) cc_final: 0.7118 (tmmt) REVERT: S 181 ASP cc_start: 0.8032 (m-30) cc_final: 0.7740 (m-30) REVERT: S 197 MET cc_start: 0.6155 (mmm) cc_final: 0.5907 (mmm) REVERT: S 206 SER cc_start: 0.6978 (m) cc_final: 0.6352 (t) REVERT: S 211 ASN cc_start: 0.6542 (m-40) cc_final: 0.6274 (m-40) REVERT: S 253 ASN cc_start: 0.6570 (p0) cc_final: 0.6050 (m-40) REVERT: S 282 MET cc_start: 0.8064 (tpt) cc_final: 0.7392 (tpt) REVERT: S 286 LEU cc_start: 0.7992 (mm) cc_final: 0.7575 (mm) REVERT: B 14 VAL cc_start: 0.7806 (p) cc_final: 0.7297 (m) REVERT: B 18 ASN cc_start: 0.7756 (m-40) cc_final: 0.7459 (m110) REVERT: B 20 CYS cc_start: 0.8418 (t) cc_final: 0.7939 (t) REVERT: B 22 GLU cc_start: 0.7337 (tm-30) cc_final: 0.7091 (tp30) REVERT: B 36 MET cc_start: 0.6012 (mpp) cc_final: 0.5759 (mpp) REVERT: B 91 GLN cc_start: 0.7879 (mm110) cc_final: 0.7323 (mp10) REVERT: B 96 GLU cc_start: 0.6421 (tt0) cc_final: 0.6073 (tp30) REVERT: B 121 ILE cc_start: 0.8411 (pt) cc_final: 0.8180 (pt) REVERT: B 131 LEU cc_start: 0.8451 (mm) cc_final: 0.8081 (mt) REVERT: B 139 GLN cc_start: 0.7603 (mm-40) cc_final: 0.6870 (mm110) REVERT: B 161 GLU cc_start: 0.7381 (tm-30) cc_final: 0.6919 (tm-30) REVERT: B 166 ASP cc_start: 0.8004 (t70) cc_final: 0.7661 (t70) REVERT: B 175 PHE cc_start: 0.7032 (m-80) cc_final: 0.6424 (m-10) REVERT: B 192 ASN cc_start: 0.8028 (m-40) cc_final: 0.7745 (m-40) REVERT: B 194 ILE cc_start: 0.8608 (tt) cc_final: 0.8387 (tp) REVERT: B 195 LEU cc_start: 0.8311 (mt) cc_final: 0.7988 (mp) REVERT: B 209 MET cc_start: 0.7341 (mmm) cc_final: 0.6911 (mmp) REVERT: B 217 ASP cc_start: 0.7465 (t0) cc_final: 0.7243 (t0) REVERT: B 233 LEU cc_start: 0.8252 (mp) cc_final: 0.8031 (mp) REVERT: B 261 PHE cc_start: 0.7673 (m-10) cc_final: 0.7346 (m-10) REVERT: B 273 PHE cc_start: 0.7882 (m-80) cc_final: 0.7510 (m-80) REVERT: B 306 ASN cc_start: 0.8318 (m-40) cc_final: 0.7340 (m110) REVERT: B 308 MET cc_start: 0.7992 (mmm) cc_final: 0.7263 (mmm) REVERT: B 323 LEU cc_start: 0.8552 (mp) cc_final: 0.8244 (mp) REVERT: B 324 LEU cc_start: 0.8297 (mp) cc_final: 0.8014 (mp) REVERT: B 378 GLN cc_start: 0.7794 (mm110) cc_final: 0.7146 (mm110) REVERT: B 379 ARG cc_start: 0.7822 (ptp90) cc_final: 0.7171 (mtp180) REVERT: B 382 CYS cc_start: 0.7753 (t) cc_final: 0.6973 (t) REVERT: B 383 MET cc_start: 0.7385 (tmm) cc_final: 0.6998 (tmm) REVERT: B 386 ASN cc_start: 0.7354 (t0) cc_final: 0.6804 (t0) REVERT: B 435 GLU cc_start: 0.7643 (tp30) cc_final: 0.7220 (tp30) REVERT: B 436 LYS cc_start: 0.7462 (tmmt) cc_final: 0.6792 (tmmt) REVERT: K 5 VAL cc_start: 0.8094 (t) cc_final: 0.7811 (t) REVERT: K 24 ILE cc_start: 0.8130 (pt) cc_final: 0.7907 (pt) REVERT: K 45 GLU cc_start: 0.6444 (tp30) cc_final: 0.6170 (tp30) REVERT: K 65 LEU cc_start: 0.7375 (mp) cc_final: 0.7107 (mt) REVERT: K 73 MET cc_start: 0.8012 (mmt) cc_final: 0.7697 (mmt) REVERT: K 74 ASP cc_start: 0.6947 (m-30) cc_final: 0.6621 (m-30) REVERT: K 83 GLN cc_start: 0.7080 (mm-40) cc_final: 0.6870 (mm-40) REVERT: K 92 PHE cc_start: 0.7510 (p90) cc_final: 0.6987 (p90) REVERT: K 125 GLU cc_start: 0.6388 (mp0) cc_final: 0.6129 (mp0) REVERT: K 170 MET cc_start: 0.7621 (ptp) cc_final: 0.7018 (pmm) REVERT: K 174 LYS cc_start: 0.7833 (mppt) cc_final: 0.7538 (mppt) REVERT: K 184 ASN cc_start: 0.8321 (m-40) cc_final: 0.7888 (m-40) REVERT: K 190 HIS cc_start: 0.7718 (t-90) cc_final: 0.7322 (t-90) REVERT: K 192 LEU cc_start: 0.7711 (mt) cc_final: 0.7127 (mt) REVERT: K 228 LEU cc_start: 0.7474 (tp) cc_final: 0.7207 (tt) REVERT: K 256 ASN cc_start: 0.7464 (m110) cc_final: 0.7249 (m110) REVERT: K 257 MET cc_start: 0.6747 (mtt) cc_final: 0.6132 (mtt) REVERT: K 264 HIS cc_start: 0.7482 (p-80) cc_final: 0.7112 (p-80) REVERT: K 267 MET cc_start: 0.7559 (ttp) cc_final: 0.7189 (ttp) REVERT: K 276 ARG cc_start: 0.7138 (tpt90) cc_final: 0.6890 (tpt90) REVERT: K 290 THR cc_start: 0.7446 (t) cc_final: 0.7193 (p) REVERT: K 299 MET cc_start: 0.7041 (mmp) cc_final: 0.6549 (mmp) REVERT: K 300 MET cc_start: 0.8256 (mmm) cc_final: 0.7710 (tpp) REVERT: K 316 ILE cc_start: 0.8113 (mp) cc_final: 0.7764 (mp) REVERT: K 323 MET cc_start: 0.7496 (mmm) cc_final: 0.5921 (tpp) REVERT: K 327 ASP cc_start: 0.6696 (m-30) cc_final: 0.5954 (m-30) REVERT: K 330 MET cc_start: 0.6720 (mmp) cc_final: 0.6187 (mmm) REVERT: K 331 LEU cc_start: 0.7783 (tp) cc_final: 0.7552 (tp) REVERT: K 350 LYS cc_start: 0.7323 (tppt) cc_final: 0.7074 (tptm) REVERT: K 353 VAL cc_start: 0.8245 (p) cc_final: 0.7988 (t) REVERT: K 355 ASP cc_start: 0.7814 (m-30) cc_final: 0.7554 (m-30) REVERT: K 366 THR cc_start: 0.7677 (m) cc_final: 0.7228 (p) REVERT: K 376 GLU cc_start: 0.7230 (mp0) cc_final: 0.6989 (mp0) REVERT: K 385 PHE cc_start: 0.7731 (t80) cc_final: 0.7297 (t80) REVERT: K 390 ARG cc_start: 0.7881 (tmt170) cc_final: 0.7175 (ttp80) REVERT: K 406 MET cc_start: 0.6974 (ptm) cc_final: 0.6192 (ppp) REVERT: K 407 GLU cc_start: 0.8071 (mt-10) cc_final: 0.6271 (mt-10) REVERT: T 59 GLU cc_start: 0.7493 (mt-10) cc_final: 0.6510 (mm-30) REVERT: T 62 TYR cc_start: 0.6715 (t80) cc_final: 0.6495 (t80) REVERT: T 74 LEU cc_start: 0.5856 (mt) cc_final: 0.5460 (mt) REVERT: T 77 TYR cc_start: 0.6787 (m-80) cc_final: 0.6510 (m-80) REVERT: T 120 TYR cc_start: 0.5786 (m-10) cc_final: 0.5398 (m-80) REVERT: T 180 MET cc_start: 0.5968 (mpp) cc_final: 0.5693 (mpp) REVERT: T 281 LYS cc_start: 0.7899 (pttm) cc_final: 0.7665 (pttm) REVERT: T 282 MET cc_start: 0.7967 (tpt) cc_final: 0.7540 (tpt) REVERT: T 311 GLU cc_start: 0.7601 (pm20) cc_final: 0.6811 (pm20) REVERT: T 312 THR cc_start: 0.5873 (m) cc_final: 0.5370 (p) REVERT: C 14 VAL cc_start: 0.7840 (t) cc_final: 0.7316 (t) REVERT: C 18 ASN cc_start: 0.7519 (m-40) cc_final: 0.7236 (m-40) REVERT: C 56 ASN cc_start: 0.7652 (t0) cc_final: 0.7179 (t0) REVERT: C 61 GLU cc_start: 0.6966 (tm-30) cc_final: 0.6728 (tm-30) REVERT: C 91 GLN cc_start: 0.8118 (mp10) cc_final: 0.7878 (mp10) REVERT: C 96 GLU cc_start: 0.6832 (tt0) cc_final: 0.6410 (tt0) REVERT: C 108 ASN cc_start: 0.7600 (t0) cc_final: 0.7376 (t0) REVERT: C 124 VAL cc_start: 0.8986 (m) cc_final: 0.8749 (p) REVERT: C 147 PHE cc_start: 0.7739 (m-80) cc_final: 0.7391 (m-80) REVERT: C 161 GLU cc_start: 0.7448 (tm-30) cc_final: 0.6907 (tm-30) REVERT: C 189 GLU cc_start: 0.6936 (pm20) cc_final: 0.6405 (pm20) REVERT: C 191 TYR cc_start: 0.7735 (m-80) cc_final: 0.7173 (m-80) REVERT: C 195 LEU cc_start: 0.8156 (mm) cc_final: 0.7889 (mm) REVERT: C 217 ASP cc_start: 0.7210 (t70) cc_final: 0.6939 (t70) REVERT: C 232 ASN cc_start: 0.7674 (m-40) cc_final: 0.7236 (m-40) REVERT: C 260 GLU cc_start: 0.7586 (mp0) cc_final: 0.7104 (mp0) REVERT: C 265 LEU cc_start: 0.7469 (mt) cc_final: 0.7176 (mt) REVERT: C 277 THR cc_start: 0.8468 (t) cc_final: 0.7909 (p) REVERT: C 310 LYS cc_start: 0.8119 (mmmt) cc_final: 0.7819 (mmmm) REVERT: C 324 LEU cc_start: 0.8033 (mt) cc_final: 0.7816 (mt) REVERT: C 342 LYS cc_start: 0.8872 (mmmm) cc_final: 0.8444 (mmmm) REVERT: C 348 GLN cc_start: 0.7763 (pt0) cc_final: 0.7409 (pm20) REVERT: C 350 VAL cc_start: 0.7731 (t) cc_final: 0.7317 (p) REVERT: C 379 ARG cc_start: 0.7528 (ptp90) cc_final: 0.7184 (mtp180) REVERT: C 382 CYS cc_start: 0.7697 (t) cc_final: 0.7440 (t) REVERT: C 383 MET cc_start: 0.7102 (tmm) cc_final: 0.6844 (tmm) REVERT: C 404 MET cc_start: 0.6377 (mtm) cc_final: 0.5718 (mtm) REVERT: C 405 TYR cc_start: 0.7895 (t80) cc_final: 0.7669 (t80) REVERT: C 415 VAL cc_start: 0.6920 (p) cc_final: 0.6707 (p) REVERT: C 434 LEU cc_start: 0.8828 (tt) cc_final: 0.8489 (tp) REVERT: C 436 LYS cc_start: 0.7651 (tmmt) cc_final: 0.7244 (tmmt) REVERT: C 437 ASP cc_start: 0.7366 (m-30) cc_final: 0.6970 (m-30) REVERT: L 3 GLU cc_start: 0.7403 (mm-30) cc_final: 0.6833 (mm-30) REVERT: L 11 GLN cc_start: 0.6101 (mt0) cc_final: 0.5704 (tt0) REVERT: L 19 LYS cc_start: 0.7984 (mmpt) cc_final: 0.7570 (mmpt) REVERT: L 26 ASP cc_start: 0.8121 (m-30) cc_final: 0.7777 (t0) REVERT: L 42 LEU cc_start: 0.8105 (mp) cc_final: 0.7582 (tp) REVERT: L 72 THR cc_start: 0.8210 (p) cc_final: 0.7312 (p) REVERT: L 73 MET cc_start: 0.7887 (mmt) cc_final: 0.7291 (mmt) REVERT: L 74 ASP cc_start: 0.7248 (m-30) cc_final: 0.6948 (m-30) REVERT: L 88 ASP cc_start: 0.7274 (t70) cc_final: 0.6969 (t0) REVERT: L 89 ASN cc_start: 0.7829 (m110) cc_final: 0.7576 (m-40) REVERT: L 143 THR cc_start: 0.6588 (m) cc_final: 0.6385 (m) REVERT: L 151 LEU cc_start: 0.7758 (tp) cc_final: 0.7293 (tt) REVERT: L 157 GLU cc_start: 0.7384 (tm-30) cc_final: 0.7181 (tm-30) REVERT: L 163 ILE cc_start: 0.6917 (mm) cc_final: 0.6699 (mm) REVERT: L 164 MET cc_start: 0.7715 (tpp) cc_final: 0.7057 (tpp) REVERT: L 167 PHE cc_start: 0.6865 (m-80) cc_final: 0.6412 (m-10) REVERT: L 170 MET cc_start: 0.7405 (ptm) cc_final: 0.7170 (ptp) REVERT: L 174 LYS cc_start: 0.8071 (mppt) cc_final: 0.7800 (mppt) REVERT: L 213 ARG cc_start: 0.5890 (mtt180) cc_final: 0.5686 (mtt180) REVERT: L 260 PHE cc_start: 0.8093 (m-80) cc_final: 0.7801 (m-10) REVERT: L 276 ARG cc_start: 0.7164 (tpt90) cc_final: 0.6667 (tpt90) REVERT: L 296 SER cc_start: 0.8247 (m) cc_final: 0.7997 (t) REVERT: L 323 MET cc_start: 0.7096 (tpp) cc_final: 0.5974 (tmm) REVERT: L 324 LYS cc_start: 0.6778 (tttm) cc_final: 0.6482 (tttm) REVERT: L 327 ASP cc_start: 0.6872 (m-30) cc_final: 0.5987 (m-30) REVERT: L 329 GLN cc_start: 0.7417 (mt0) cc_final: 0.7016 (mt0) REVERT: L 330 MET cc_start: 0.7056 (mmp) cc_final: 0.6702 (mmp) REVERT: L 376 GLU cc_start: 0.7423 (mp0) cc_final: 0.7152 (mp0) REVERT: L 384 GLN cc_start: 0.7255 (mt0) cc_final: 0.6916 (mp10) REVERT: L 406 MET cc_start: 0.7092 (ppp) cc_final: 0.6074 (ppp) REVERT: L 407 GLU cc_start: 0.6914 (mt-10) cc_final: 0.6681 (mt-10) REVERT: L 410 GLU cc_start: 0.8592 (mt-10) cc_final: 0.7849 (mt-10) REVERT: U 12 MET cc_start: 0.4335 (mtt) cc_final: 0.3918 (mtt) REVERT: U 16 ARG cc_start: 0.6640 (ptt90) cc_final: 0.6407 (ptt90) REVERT: U 59 GLU cc_start: 0.7674 (mt-10) cc_final: 0.6910 (mt-10) REVERT: U 105 MET cc_start: 0.5563 (ptp) cc_final: 0.4665 (ptp) REVERT: U 107 ILE cc_start: 0.6092 (mt) cc_final: 0.5791 (mt) REVERT: U 110 ARG cc_start: 0.5621 (mtt-85) cc_final: 0.4329 (mtt-85) REVERT: U 120 TYR cc_start: 0.7240 (m-80) cc_final: 0.6810 (m-80) REVERT: U 261 LEU cc_start: 0.6523 (tp) cc_final: 0.6185 (tp) REVERT: U 278 ARG cc_start: 0.6122 (mtt-85) cc_final: 0.5639 (ttm-80) REVERT: U 307 TYR cc_start: 0.6511 (t80) cc_final: 0.6076 (t80) REVERT: U 311 GLU cc_start: 0.7629 (pm20) cc_final: 0.7262 (pm20) REVERT: U 312 THR cc_start: 0.6128 (m) cc_final: 0.5520 (p) REVERT: D 14 VAL cc_start: 0.7907 (p) cc_final: 0.7659 (m) REVERT: D 22 GLU cc_start: 0.7350 (tm-30) cc_final: 0.6721 (tm-30) REVERT: D 53 ASP cc_start: 0.7513 (m-30) cc_final: 0.7306 (m-30) REVERT: D 70 ARG cc_start: 0.8227 (ttp-110) cc_final: 0.7898 (ttm-80) REVERT: D 91 GLN cc_start: 0.7730 (mp10) cc_final: 0.7388 (mp10) REVERT: D 108 ASN cc_start: 0.7022 (t0) cc_final: 0.6532 (t0) REVERT: D 121 ILE cc_start: 0.8229 (pt) cc_final: 0.7987 (pt) REVERT: D 139 GLN cc_start: 0.7164 (mm-40) cc_final: 0.6815 (mp10) REVERT: D 155 PHE cc_start: 0.7416 (t80) cc_final: 0.6930 (t80) REVERT: D 160 MET cc_start: 0.7295 (tpt) cc_final: 0.7058 (mmm) REVERT: D 161 GLU cc_start: 0.7247 (tm-30) cc_final: 0.6943 (tm-30) REVERT: D 162 ARG cc_start: 0.7110 (mtp180) cc_final: 0.6682 (mmm-85) REVERT: D 166 ASP cc_start: 0.7520 (t70) cc_final: 0.7190 (t0) REVERT: D 189 GLU cc_start: 0.7096 (pm20) cc_final: 0.6746 (pm20) REVERT: D 197 THR cc_start: 0.8556 (p) cc_final: 0.8104 (t) REVERT: D 202 GLU cc_start: 0.6229 (pm20) cc_final: 0.5997 (pm20) REVERT: D 205 ASP cc_start: 0.7186 (m-30) cc_final: 0.6917 (m-30) REVERT: D 209 MET cc_start: 0.7479 (mmm) cc_final: 0.7233 (mpp) REVERT: D 220 ARG cc_start: 0.8021 (ttp80) cc_final: 0.7657 (ttp80) REVERT: D 230 TYR cc_start: 0.7386 (m-80) cc_final: 0.6973 (m-80) REVERT: D 232 ASN cc_start: 0.6817 (m110) cc_final: 0.6369 (m110) REVERT: D 254 LEU cc_start: 0.7288 (tp) cc_final: 0.7038 (tp) REVERT: D 260 GLU cc_start: 0.7612 (mp0) cc_final: 0.7369 (mp0) REVERT: D 298 THR cc_start: 0.7874 (m) cc_final: 0.7475 (p) REVERT: D 319 MET cc_start: 0.7030 (tpt) cc_final: 0.6362 (tpt) REVERT: D 322 CYS cc_start: 0.7980 (t) cc_final: 0.7669 (t) REVERT: D 323 LEU cc_start: 0.8158 (mp) cc_final: 0.7697 (mp) REVERT: D 348 GLN cc_start: 0.8584 (pt0) cc_final: 0.8134 (pt0) REVERT: D 353 CYS cc_start: 0.7953 (t) cc_final: 0.7698 (t) REVERT: D 357 PHE cc_start: 0.7808 (m-80) cc_final: 0.7505 (m-80) REVERT: D 378 GLN cc_start: 0.7956 (mm110) cc_final: 0.7732 (mm110) REVERT: D 379 ARG cc_start: 0.7696 (ptp90) cc_final: 0.7456 (mtp180) REVERT: D 382 CYS cc_start: 0.7674 (t) cc_final: 0.6984 (m) REVERT: D 383 MET cc_start: 0.6931 (tmm) cc_final: 0.6090 (tmm) REVERT: D 420 GLU cc_start: 0.7712 (pt0) cc_final: 0.7470 (pt0) REVERT: D 423 GLU cc_start: 0.7278 (pm20) cc_final: 0.7007 (pm20) REVERT: M 6 HIS cc_start: 0.7880 (t70) cc_final: 0.7462 (t70) REVERT: M 14 ASN cc_start: 0.6660 (m110) cc_final: 0.5815 (m-40) REVERT: M 15 GLN cc_start: 0.7810 (mm-40) cc_final: 0.7500 (tp-100) REVERT: M 22 GLU cc_start: 0.7418 (tm-30) cc_final: 0.7116 (tp30) REVERT: M 31 ASP cc_start: 0.7378 (t70) cc_final: 0.6714 (t70) REVERT: M 65 LEU cc_start: 0.7844 (mp) cc_final: 0.7635 (mp) REVERT: M 73 MET cc_start: 0.7523 (mmt) cc_final: 0.6956 (mmt) REVERT: M 74 ASP cc_start: 0.7209 (m-30) cc_final: 0.6726 (m-30) REVERT: M 83 GLN cc_start: 0.7327 (mm-40) cc_final: 0.7088 (mm-40) REVERT: M 86 ARG cc_start: 0.7696 (ttm-80) cc_final: 0.7091 (ttm-80) REVERT: M 92 PHE cc_start: 0.7902 (p90) cc_final: 0.7656 (p90) REVERT: M 147 MET cc_start: 0.5767 (tmm) cc_final: 0.5401 (tmm) REVERT: M 158 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7487 (tp30) REVERT: M 161 ASP cc_start: 0.7392 (p0) cc_final: 0.6714 (p0) REVERT: M 164 MET cc_start: 0.7257 (tpt) cc_final: 0.6999 (tpp) REVERT: M 165 ASN cc_start: 0.7197 (t0) cc_final: 0.6803 (t0) REVERT: M 170 MET cc_start: 0.7203 (mtm) cc_final: 0.6272 (mpp) REVERT: M 174 LYS cc_start: 0.8023 (mppt) cc_final: 0.7335 (mppt) REVERT: M 181 GLU cc_start: 0.7424 (mt-10) cc_final: 0.7061 (mt-10) REVERT: M 257 MET cc_start: 0.7165 (mmm) cc_final: 0.6785 (mmm) REVERT: M 267 MET cc_start: 0.7552 (ttp) cc_final: 0.7060 (ttp) REVERT: M 288 GLU cc_start: 0.7479 (tt0) cc_final: 0.6939 (tt0) REVERT: M 289 LEU cc_start: 0.8024 (mp) cc_final: 0.7781 (mp) REVERT: M 293 MET cc_start: 0.7789 (ttt) cc_final: 0.7558 (ttt) REVERT: M 294 PHE cc_start: 0.8111 (m-80) cc_final: 0.7776 (m-80) REVERT: M 295 ASP cc_start: 0.7626 (t70) cc_final: 0.7202 (t70) REVERT: M 296 SER cc_start: 0.8323 (m) cc_final: 0.7950 (t) REVERT: M 303 CYS cc_start: 0.6967 (m) cc_final: 0.6662 (m) REVERT: M 306 ARG cc_start: 0.7019 (mtm180) cc_final: 0.6814 (mtm180) REVERT: M 312 THR cc_start: 0.7621 (t) cc_final: 0.6587 (p) REVERT: M 316 ILE cc_start: 0.8275 (mp) cc_final: 0.7973 (mp) REVERT: M 323 MET cc_start: 0.7862 (mmm) cc_final: 0.6605 (tpp) REVERT: M 327 ASP cc_start: 0.7825 (m-30) cc_final: 0.7318 (m-30) REVERT: M 331 LEU cc_start: 0.7608 (tp) cc_final: 0.7372 (tp) REVERT: M 362 LYS cc_start: 0.7175 (tppt) cc_final: 0.6388 (tppt) REVERT: M 363 MET cc_start: 0.7935 (mpp) cc_final: 0.7685 (mpp) REVERT: M 366 THR cc_start: 0.7908 (m) cc_final: 0.7366 (p) REVERT: M 385 PHE cc_start: 0.8175 (t80) cc_final: 0.7797 (t80) REVERT: M 389 PHE cc_start: 0.7861 (t80) cc_final: 0.7607 (t80) REVERT: M 406 MET cc_start: 0.6662 (ptm) cc_final: 0.6293 (ptm) REVERT: M 407 GLU cc_start: 0.6201 (mt-10) cc_final: 0.5817 (mt-10) REVERT: M 412 GLU cc_start: 0.7394 (tm-30) cc_final: 0.7031 (tm-30) REVERT: M 417 ASP cc_start: 0.7652 (m-30) cc_final: 0.7285 (m-30) REVERT: V 48 PHE cc_start: 0.5622 (m-80) cc_final: 0.5140 (m-80) REVERT: V 59 GLU cc_start: 0.6677 (mt-10) cc_final: 0.5314 (mp0) REVERT: V 60 GLN cc_start: 0.7241 (mt0) cc_final: 0.6764 (tm-30) REVERT: V 127 GLU cc_start: 0.6254 (mm-30) cc_final: 0.5524 (tp30) REVERT: V 154 SER cc_start: 0.7768 (t) cc_final: 0.7240 (p) REVERT: V 180 MET cc_start: 0.7505 (mmt) cc_final: 0.7122 (mmt) REVERT: V 185 GLU cc_start: 0.8064 (mt-10) cc_final: 0.7577 (mt-10) REVERT: V 254 ILE cc_start: 0.7818 (mt) cc_final: 0.7610 (mt) REVERT: V 309 GLU cc_start: 0.7731 (pp20) cc_final: 0.6958 (mm-30) REVERT: E 20 CYS cc_start: 0.8305 (t) cc_final: 0.8060 (t) REVERT: E 35 GLN cc_start: 0.7478 (pm20) cc_final: 0.7081 (pm20) REVERT: E 83 GLU cc_start: 0.7335 (tm-30) cc_final: 0.7016 (tm-30) REVERT: E 91 GLN cc_start: 0.7199 (mp10) cc_final: 0.6895 (mp10) REVERT: E 103 GLU cc_start: 0.7690 (pp20) cc_final: 0.7284 (pp20) REVERT: E 108 ASN cc_start: 0.7351 (t0) cc_final: 0.6874 (t0) REVERT: E 131 LEU cc_start: 0.7943 (mt) cc_final: 0.7622 (mt) REVERT: E 160 MET cc_start: 0.7596 (mmm) cc_final: 0.7217 (mmp) REVERT: E 189 GLU cc_start: 0.6761 (pm20) cc_final: 0.6181 (pm20) REVERT: E 192 ASN cc_start: 0.7879 (m110) cc_final: 0.6916 (m110) REVERT: E 203 HIS cc_start: 0.6659 (m-70) cc_final: 0.6438 (m90) REVERT: E 215 ILE cc_start: 0.8038 (tt) cc_final: 0.7474 (tp) REVERT: E 218 ILE cc_start: 0.8332 (mt) cc_final: 0.8039 (mt) REVERT: E 223 LEU cc_start: 0.7871 (tp) cc_final: 0.7406 (tp) REVERT: E 230 TYR cc_start: 0.6970 (m-10) cc_final: 0.5881 (m-10) REVERT: E 232 ASN cc_start: 0.6540 (m110) cc_final: 0.6299 (m110) REVERT: E 233 LEU cc_start: 0.7495 (mp) cc_final: 0.7110 (mp) REVERT: E 237 ILE cc_start: 0.7749 (mt) cc_final: 0.7439 (tp) REVERT: E 249 ARG cc_start: 0.7693 (mtm110) cc_final: 0.7360 (mtp85) REVERT: E 278 TYR cc_start: 0.7572 (t80) cc_final: 0.7364 (t80) REVERT: E 294 VAL cc_start: 0.8262 (m) cc_final: 0.7577 (p) REVERT: E 312 ASP cc_start: 0.7575 (t70) cc_final: 0.5289 (t70) REVERT: E 314 ARG cc_start: 0.7793 (mtt90) cc_final: 0.7104 (mtt90) REVERT: E 319 MET cc_start: 0.6995 (tpt) cc_final: 0.6625 (tpt) REVERT: E 333 ASP cc_start: 0.7616 (p0) cc_final: 0.7084 (p0) REVERT: E 344 LYS cc_start: 0.8518 (ttmt) cc_final: 0.8298 (ttmt) REVERT: E 358 LYS cc_start: 0.3546 (mmtt) cc_final: 0.2822 (mmpt) REVERT: E 379 ARG cc_start: 0.8271 (ptp-170) cc_final: 0.7852 (mtp180) REVERT: E 383 MET cc_start: 0.5229 (tmm) cc_final: 0.5017 (tmm) REVERT: E 394 TRP cc_start: 0.7201 (m100) cc_final: 0.6538 (m100) REVERT: E 398 ASP cc_start: 0.7936 (t0) cc_final: 0.7654 (t0) REVERT: E 400 LYS cc_start: 0.7877 (ptpt) cc_final: 0.7615 (ptmt) REVERT: E 407 LYS cc_start: 0.8833 (mmmm) cc_final: 0.8453 (mtpt) REVERT: E 419 MET cc_start: 0.6373 (tpp) cc_final: 0.5930 (tpp) REVERT: E 424 PHE cc_start: 0.7136 (m-80) cc_final: 0.6614 (m-80) REVERT: N 21 TRP cc_start: 0.7794 (m100) cc_final: 0.6969 (m100) REVERT: N 22 GLU cc_start: 0.6988 (tp30) cc_final: 0.6679 (tp30) REVERT: N 24 ILE cc_start: 0.7302 (pt) cc_final: 0.6886 (pt) REVERT: N 57 ASN cc_start: 0.7678 (t0) cc_final: 0.7165 (p0) REVERT: N 62 ARG cc_start: 0.6300 (mtm-85) cc_final: 0.5527 (mpp80) REVERT: N 83 GLN cc_start: 0.7486 (mp-120) cc_final: 0.7188 (mm-40) REVERT: N 99 ASN cc_start: 0.6766 (m-40) cc_final: 0.6503 (m-40) REVERT: N 123 GLU cc_start: 0.8365 (mm-30) cc_final: 0.8099 (tp30) REVERT: N 133 PHE cc_start: 0.6449 (m-80) cc_final: 0.5558 (m-80) REVERT: N 134 GLN cc_start: 0.7181 (tt0) cc_final: 0.6677 (pt0) REVERT: N 154 LYS cc_start: 0.8464 (mmtt) cc_final: 0.7663 (mmtm) REVERT: N 157 GLU cc_start: 0.6239 (mt-10) cc_final: 0.5340 (mt-10) REVERT: N 161 ASP cc_start: 0.7634 (p0) cc_final: 0.7288 (p0) REVERT: N 164 MET cc_start: 0.7161 (tpp) cc_final: 0.6148 (tpp) REVERT: N 174 LYS cc_start: 0.7791 (mppt) cc_final: 0.7096 (mppt) REVERT: N 181 GLU cc_start: 0.7554 (mt-10) cc_final: 0.6974 (mt-10) REVERT: N 204 ASN cc_start: 0.7356 (m-40) cc_final: 0.6946 (m-40) REVERT: N 216 LYS cc_start: 0.6708 (mttt) cc_final: 0.6390 (mttt) REVERT: N 233 MET cc_start: 0.7810 (mtp) cc_final: 0.7502 (mtt) REVERT: N 241 ARG cc_start: 0.7755 (ttm110) cc_final: 0.7488 (ttp-110) REVERT: N 257 MET cc_start: 0.6663 (mmm) cc_final: 0.6118 (ttm) REVERT: N 263 LEU cc_start: 0.7432 (mt) cc_final: 0.6671 (pp) REVERT: N 266 PHE cc_start: 0.7523 (m-80) cc_final: 0.5820 (m-80) REVERT: N 276 ARG cc_start: 0.7514 (tpt90) cc_final: 0.6828 (tpt90) REVERT: N 290 THR cc_start: 0.8462 (m) cc_final: 0.8014 (p) REVERT: N 292 GLN cc_start: 0.8195 (tt0) cc_final: 0.7943 (tt0) REVERT: N 293 MET cc_start: 0.5971 (mmm) cc_final: 0.5218 (mmm) REVERT: N 330 MET cc_start: 0.7071 (mmm) cc_final: 0.6789 (mmm) REVERT: N 335 ASN cc_start: 0.7258 (m110) cc_final: 0.6895 (m110) REVERT: N 353 VAL cc_start: 0.8197 (m) cc_final: 0.7643 (t) REVERT: N 364 SER cc_start: 0.7690 (t) cc_final: 0.7384 (p) REVERT: N 368 ILE cc_start: 0.8056 (mp) cc_final: 0.6753 (mp) REVERT: N 381 ILE cc_start: 0.8301 (mt) cc_final: 0.8097 (mm) REVERT: N 389 PHE cc_start: 0.7093 (t80) cc_final: 0.6792 (t80) REVERT: N 417 ASP cc_start: 0.6499 (m-30) cc_final: 0.4859 (t0) REVERT: N 421 GLU cc_start: 0.7088 (pt0) cc_final: 0.6182 (pt0) REVERT: N 423 GLN cc_start: 0.8379 (tp40) cc_final: 0.7934 (tp-100) REVERT: W 95 MET cc_start: 0.5124 (mmm) cc_final: 0.4341 (mmm) REVERT: W 101 ASP cc_start: 0.6313 (t0) cc_final: 0.5842 (t0) REVERT: W 120 TYR cc_start: 0.6246 (m-10) cc_final: 0.5943 (m-10) REVERT: W 166 LYS cc_start: 0.7849 (tmmt) cc_final: 0.7474 (tmmt) REVERT: W 206 SER cc_start: 0.7219 (m) cc_final: 0.6528 (t) REVERT: W 211 ASN cc_start: 0.5852 (m-40) cc_final: 0.5562 (m-40) REVERT: W 226 LYS cc_start: 0.5642 (mtmt) cc_final: 0.5427 (mtmt) REVERT: W 250 GLU cc_start: 0.7364 (mt-10) cc_final: 0.6927 (mt-10) REVERT: W 265 ILE cc_start: 0.7943 (mm) cc_final: 0.7624 (mt) REVERT: W 280 SER cc_start: 0.7081 (t) cc_final: 0.6647 (p) REVERT: W 282 MET cc_start: 0.7710 (tpt) cc_final: 0.7291 (tpt) REVERT: F 18 ASN cc_start: 0.7650 (m-40) cc_final: 0.7438 (m-40) REVERT: F 22 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6894 (tp30) REVERT: F 24 TYR cc_start: 0.6661 (m-10) cc_final: 0.5809 (m-80) REVERT: F 31 GLN cc_start: 0.6636 (mt0) cc_final: 0.6263 (tt0) REVERT: F 91 GLN cc_start: 0.7431 (mm110) cc_final: 0.6831 (mp10) REVERT: F 108 ASN cc_start: 0.7225 (t0) cc_final: 0.6996 (t0) REVERT: F 139 GLN cc_start: 0.7142 (mp10) cc_final: 0.6428 (mp10) REVERT: F 163 LEU cc_start: 0.6821 (mm) cc_final: 0.6533 (mm) REVERT: F 167 TYR cc_start: 0.7311 (m-80) cc_final: 0.6871 (m-10) REVERT: F 175 PHE cc_start: 0.7206 (m-80) cc_final: 0.6994 (m-10) REVERT: F 195 LEU cc_start: 0.8397 (mt) cc_final: 0.8066 (mp) REVERT: F 217 ASP cc_start: 0.7303 (t70) cc_final: 0.7059 (t70) REVERT: F 233 LEU cc_start: 0.7586 (mp) cc_final: 0.7348 (tt) REVERT: F 250 PHE cc_start: 0.7038 (m-80) cc_final: 0.6724 (m-80) REVERT: F 277 THR cc_start: 0.8287 (t) cc_final: 0.7339 (p) REVERT: F 278 TYR cc_start: 0.7857 (t80) cc_final: 0.7597 (t80) REVERT: F 289 HIS cc_start: 0.4580 (t-170) cc_final: 0.4230 (t-170) REVERT: F 306 ASN cc_start: 0.7847 (m110) cc_final: 0.7427 (m110) REVERT: F 308 MET cc_start: 0.7934 (mmm) cc_final: 0.7584 (mmm) REVERT: F 310 LYS cc_start: 0.7713 (mmmt) cc_final: 0.7510 (mmmt) REVERT: F 319 MET cc_start: 0.6658 (tpt) cc_final: 0.5944 (tpt) REVERT: F 322 CYS cc_start: 0.7843 (t) cc_final: 0.7483 (t) REVERT: F 323 LEU cc_start: 0.7759 (mt) cc_final: 0.7520 (mp) REVERT: F 333 ASP cc_start: 0.8251 (p0) cc_final: 0.7789 (p0) REVERT: F 334 VAL cc_start: 0.8684 (m) cc_final: 0.8416 (t) REVERT: F 357 PHE cc_start: 0.7588 (m-80) cc_final: 0.7089 (m-80) REVERT: F 358 LYS cc_start: 0.6607 (tttp) cc_final: 0.6391 (ttmm) REVERT: F 379 ARG cc_start: 0.7709 (ptp90) cc_final: 0.7239 (mtm180) REVERT: F 382 CYS cc_start: 0.7572 (t) cc_final: 0.7014 (t) REVERT: F 383 MET cc_start: 0.7790 (tmm) cc_final: 0.7093 (tmm) REVERT: F 386 ASN cc_start: 0.7720 (t0) cc_final: 0.7006 (t0) REVERT: O 8 GLN cc_start: 0.7147 (mt0) cc_final: 0.6707 (mt0) REVERT: O 24 ILE cc_start: 0.7532 (pt) cc_final: 0.7321 (pt) REVERT: O 32 PRO cc_start: 0.5086 (Cg_exo) cc_final: 0.4783 (Cg_endo) REVERT: O 42 LEU cc_start: 0.7103 (mt) cc_final: 0.6854 (tp) REVERT: O 65 LEU cc_start: 0.7931 (mp) cc_final: 0.7501 (mt) REVERT: O 128 ASP cc_start: 0.5916 (t70) cc_final: 0.5644 (t0) REVERT: O 149 THR cc_start: 0.7618 (p) cc_final: 0.6933 (t) REVERT: O 150 LEU cc_start: 0.8307 (tp) cc_final: 0.7737 (mm) REVERT: O 154 LYS cc_start: 0.7418 (tttm) cc_final: 0.6728 (mtpp) REVERT: O 164 MET cc_start: 0.7403 (tpp) cc_final: 0.6700 (tpp) REVERT: O 167 PHE cc_start: 0.7025 (m-10) cc_final: 0.6754 (m-10) REVERT: O 174 LYS cc_start: 0.7962 (mppt) cc_final: 0.7753 (mppt) REVERT: O 184 ASN cc_start: 0.7961 (m-40) cc_final: 0.7594 (m-40) REVERT: O 191 GLN cc_start: 0.6825 (mp-120) cc_final: 0.6311 (mp-120) REVERT: O 257 MET cc_start: 0.6469 (mmm) cc_final: 0.6146 (mmm) REVERT: O 267 MET cc_start: 0.7576 (ttp) cc_final: 0.7316 (ttp) REVERT: O 281 TYR cc_start: 0.7505 (m-80) cc_final: 0.6799 (t80) REVERT: O 288 GLU cc_start: 0.7642 (tt0) cc_final: 0.7169 (tt0) REVERT: O 289 LEU cc_start: 0.7939 (mp) cc_final: 0.7703 (mp) REVERT: O 299 MET cc_start: 0.7391 (mmp) cc_final: 0.7169 (mmp) REVERT: O 303 CYS cc_start: 0.5751 (m) cc_final: 0.5094 (m) REVERT: O 330 MET cc_start: 0.6460 (mmp) cc_final: 0.6185 (mmp) REVERT: O 350 LYS cc_start: 0.7178 (tptt) cc_final: 0.6921 (tptm) REVERT: O 367 PHE cc_start: 0.7583 (t80) cc_final: 0.7073 (t80) REVERT: O 391 ARG cc_start: 0.5063 (ttp-110) cc_final: 0.4810 (ttp-110) REVERT: O 403 MET cc_start: 0.7736 (mmt) cc_final: 0.7407 (mmm) REVERT: O 406 MET cc_start: 0.5557 (ppp) cc_final: 0.4540 (ppp) REVERT: O 407 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6541 (mt-10) REVERT: O 421 GLU cc_start: 0.7117 (pt0) cc_final: 0.6322 (pt0) REVERT: O 426 GLN cc_start: 0.5758 (tt0) cc_final: 0.5551 (tt0) REVERT: X 54 SER cc_start: 0.8034 (t) cc_final: 0.7603 (p) REVERT: X 59 GLU cc_start: 0.7525 (mt-10) cc_final: 0.6512 (mm-30) REVERT: X 62 TYR cc_start: 0.5946 (t80) cc_final: 0.5711 (t80) REVERT: X 120 TYR cc_start: 0.5775 (m-80) cc_final: 0.5563 (m-80) REVERT: X 185 GLU cc_start: 0.6735 (mt-10) cc_final: 0.6337 (mt-10) REVERT: X 214 GLN cc_start: 0.6222 (mp10) cc_final: 0.5687 (mm110) REVERT: X 265 ILE cc_start: 0.8053 (mm) cc_final: 0.7747 (tp) REVERT: X 281 LYS cc_start: 0.7608 (ptpt) cc_final: 0.7169 (ptpt) REVERT: X 282 MET cc_start: 0.7753 (tpt) cc_final: 0.6967 (tpp) REVERT: X 287 GLN cc_start: 0.6990 (tm-30) cc_final: 0.6729 (tm-30) REVERT: X 309 GLU cc_start: 0.7043 (pm20) cc_final: 0.6782 (pm20) REVERT: G 21 TRP cc_start: 0.7543 (m100) cc_final: 0.6871 (m100) REVERT: G 28 HIS cc_start: 0.7262 (m170) cc_final: 0.6782 (m-70) REVERT: G 54 SER cc_start: 0.8082 (p) cc_final: 0.7873 (p) REVERT: G 108 ASN cc_start: 0.6766 (t0) cc_final: 0.5856 (t0) REVERT: G 124 VAL cc_start: 0.7934 (m) cc_final: 0.7639 (p) REVERT: G 139 GLN cc_start: 0.7727 (mm-40) cc_final: 0.7349 (mp10) REVERT: G 161 GLU cc_start: 0.7060 (tm-30) cc_final: 0.6488 (tm-30) REVERT: G 211 ASP cc_start: 0.6993 (t70) cc_final: 0.6638 (t0) REVERT: G 230 TYR cc_start: 0.6781 (m-80) cc_final: 0.6061 (m-80) REVERT: G 249 ARG cc_start: 0.7194 (mtm110) cc_final: 0.6903 (ttp-110) REVERT: G 261 PHE cc_start: 0.8227 (m-10) cc_final: 0.7661 (m-80) REVERT: G 298 THR cc_start: 0.8199 (m) cc_final: 0.7846 (p) REVERT: G 318 TYR cc_start: 0.6859 (m-10) cc_final: 0.6638 (m-10) REVERT: G 324 LEU cc_start: 0.8305 (mp) cc_final: 0.7906 (mp) REVERT: G 326 ARG cc_start: 0.7461 (mtm180) cc_final: 0.7143 (ttm-80) REVERT: G 359 VAL cc_start: 0.8284 (t) cc_final: 0.8054 (t) REVERT: G 379 ARG cc_start: 0.8105 (mtp180) cc_final: 0.7759 (mtp180) REVERT: G 382 CYS cc_start: 0.7545 (t) cc_final: 0.6468 (m) REVERT: G 383 MET cc_start: 0.7494 (tmm) cc_final: 0.6587 (tmm) REVERT: G 385 SER cc_start: 0.8110 (t) cc_final: 0.7001 (m) REVERT: G 386 ASN cc_start: 0.7583 (t0) cc_final: 0.6657 (t0) REVERT: G 398 ASP cc_start: 0.7687 (t70) cc_final: 0.6845 (t0) REVERT: G 407 LYS cc_start: 0.7466 (mmmm) cc_final: 0.6581 (mtpt) REVERT: G 429 GLU cc_start: 0.7158 (tp30) cc_final: 0.6509 (pp20) REVERT: G 430 ASP cc_start: 0.6994 (t70) cc_final: 0.6663 (t70) REVERT: G 434 LEU cc_start: 0.8020 (mm) cc_final: 0.7705 (mm) REVERT: P 15 GLN cc_start: 0.7752 (mm-40) cc_final: 0.7441 (tp40) REVERT: P 22 GLU cc_start: 0.7233 (tm-30) cc_final: 0.6382 (tp30) REVERT: P 46 ARG cc_start: 0.7728 (tpp80) cc_final: 0.7462 (tpp80) REVERT: P 47 ILE cc_start: 0.8679 (tt) cc_final: 0.8478 (tt) REVERT: P 65 LEU cc_start: 0.7578 (mp) cc_final: 0.7283 (mt) REVERT: P 83 GLN cc_start: 0.7558 (mm-40) cc_final: 0.7327 (mm-40) REVERT: P 88 ASP cc_start: 0.6982 (t0) cc_final: 0.6734 (t0) REVERT: P 123 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8437 (mm-30) REVERT: P 154 LYS cc_start: 0.7915 (mmtt) cc_final: 0.7544 (mmtt) REVERT: P 159 TYR cc_start: 0.7357 (m-80) cc_final: 0.7036 (m-10) REVERT: P 170 MET cc_start: 0.7509 (ptm) cc_final: 0.7283 (ptp) REVERT: P 174 LYS cc_start: 0.7648 (mppt) cc_final: 0.7123 (mppt) REVERT: P 183 TYR cc_start: 0.7053 (m-80) cc_final: 0.6637 (m-80) REVERT: P 191 GLN cc_start: 0.7804 (mp-120) cc_final: 0.7510 (mp-120) REVERT: P 208 TYR cc_start: 0.6875 (m-80) cc_final: 0.6507 (m-80) REVERT: P 245 GLN cc_start: 0.7795 (mt0) cc_final: 0.7592 (mt0) REVERT: P 296 SER cc_start: 0.8376 (m) cc_final: 0.8017 (t) REVERT: P 303 CYS cc_start: 0.7645 (m) cc_final: 0.7367 (m) REVERT: P 318 ARG cc_start: 0.7223 (mtp180) cc_final: 0.6576 (mtm-85) REVERT: P 323 MET cc_start: 0.7489 (mmm) cc_final: 0.6709 (tpp) REVERT: P 327 ASP cc_start: 0.7608 (m-30) cc_final: 0.7222 (m-30) REVERT: P 330 MET cc_start: 0.6925 (mmp) cc_final: 0.6649 (mmp) REVERT: P 331 LEU cc_start: 0.7583 (tp) cc_final: 0.7368 (tp) REVERT: P 337 ASN cc_start: 0.8249 (m110) cc_final: 0.7957 (m110) REVERT: P 366 THR cc_start: 0.8316 (m) cc_final: 0.7967 (t) REVERT: P 379 LYS cc_start: 0.7458 (ttmt) cc_final: 0.7073 (ttpp) REVERT: P 385 PHE cc_start: 0.8089 (t80) cc_final: 0.7702 (t80) REVERT: P 390 ARG cc_start: 0.7429 (ttt-90) cc_final: 0.7199 (ttt-90) REVERT: P 406 MET cc_start: 0.5950 (ptm) cc_final: 0.5267 (ptm) REVERT: P 407 GLU cc_start: 0.6349 (mt-10) cc_final: 0.5487 (mt-10) REVERT: P 412 GLU cc_start: 0.7491 (tm-30) cc_final: 0.7157 (tm-30) REVERT: Z 9 ILE cc_start: 0.7015 (mp) cc_final: 0.6798 (mp) REVERT: Z 48 PHE cc_start: 0.5586 (m-80) cc_final: 0.5251 (m-80) REVERT: Z 59 GLU cc_start: 0.6754 (pt0) cc_final: 0.5712 (mp0) REVERT: Z 60 GLN cc_start: 0.7370 (mt0) cc_final: 0.7128 (tm-30) REVERT: Z 154 SER cc_start: 0.7752 (t) cc_final: 0.7485 (t) REVERT: Z 166 LYS cc_start: 0.7214 (tmmt) cc_final: 0.5880 (mttp) REVERT: Z 185 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7220 (mt-10) REVERT: Z 215 GLU cc_start: 0.5166 (pt0) cc_final: 0.3797 (mp0) REVERT: Z 220 GLU cc_start: 0.8128 (tp30) cc_final: 0.7648 (tp30) REVERT: Z 256 LYS cc_start: 0.6361 (mmmm) cc_final: 0.6136 (mmmm) REVERT: Z 261 LEU cc_start: 0.7113 (tp) cc_final: 0.6868 (tp) REVERT: Z 282 MET cc_start: 0.7802 (tpt) cc_final: 0.7436 (tpt) REVERT: Z 313 LYS cc_start: 0.7493 (mtmt) cc_final: 0.7036 (tppt) REVERT: H 102 LYS cc_start: 0.7746 (ptpt) cc_final: 0.7192 (ptpt) REVERT: H 108 ASN cc_start: 0.7203 (t0) cc_final: 0.6579 (t0) REVERT: H 116 ILE cc_start: 0.8287 (mm) cc_final: 0.7754 (tp) REVERT: H 119 GLU cc_start: 0.7741 (pp20) cc_final: 0.6957 (pp20) REVERT: H 127 ARG cc_start: 0.7472 (mmm160) cc_final: 0.7020 (mmm160) REVERT: H 131 LEU cc_start: 0.8227 (mt) cc_final: 0.7794 (mt) REVERT: H 133 ASP cc_start: 0.6925 (m-30) cc_final: 0.6641 (m-30) REVERT: H 147 PHE cc_start: 0.7900 (m-10) cc_final: 0.6849 (m-10) REVERT: H 158 LEU cc_start: 0.6551 (mm) cc_final: 0.6347 (mm) REVERT: H 189 GLU cc_start: 0.7069 (pm20) cc_final: 0.6630 (pm20) REVERT: H 208 PHE cc_start: 0.7668 (m-80) cc_final: 0.7188 (m-10) REVERT: H 209 MET cc_start: 0.7888 (mmm) cc_final: 0.7370 (mmm) REVERT: H 232 ASN cc_start: 0.5877 (m110) cc_final: 0.5625 (m110) REVERT: H 235 ARG cc_start: 0.6529 (mpp80) cc_final: 0.6230 (mpp80) REVERT: H 240 ILE cc_start: 0.6686 (mt) cc_final: 0.6422 (mt) REVERT: H 245 THR cc_start: 0.6492 (t) cc_final: 0.6202 (p) REVERT: H 249 ARG cc_start: 0.7643 (ttm-80) cc_final: 0.7332 (ttp80) REVERT: H 278 TYR cc_start: 0.7284 (t80) cc_final: 0.6547 (t80) REVERT: H 291 GLN cc_start: 0.6397 (tt0) cc_final: 0.5838 (mm-40) REVERT: H 298 THR cc_start: 0.8529 (m) cc_final: 0.8285 (p) REVERT: H 319 MET cc_start: 0.5490 (tpt) cc_final: 0.4687 (tpt) REVERT: H 326 ARG cc_start: 0.7234 (mtp180) cc_final: 0.6734 (mmm-85) REVERT: H 344 LYS cc_start: 0.8024 (ttmt) cc_final: 0.7499 (ptmm) REVERT: H 350 VAL cc_start: 0.8520 (t) cc_final: 0.7932 (m) REVERT: H 358 LYS cc_start: 0.7551 (tttp) cc_final: 0.7111 (mmtt) REVERT: H 359 VAL cc_start: 0.8424 (p) cc_final: 0.8071 (m) REVERT: H 386 ASN cc_start: 0.7262 (t0) cc_final: 0.6937 (t0) REVERT: H 390 ILE cc_start: 0.8446 (mp) cc_final: 0.8009 (tp) REVERT: H 398 ASP cc_start: 0.8015 (t0) cc_final: 0.7504 (t70) REVERT: H 414 TYR cc_start: 0.7892 (m-80) cc_final: 0.7477 (m-80) REVERT: H 419 MET cc_start: 0.6482 (mmt) cc_final: 0.5735 (mmt) REVERT: H 431 MET cc_start: 0.6757 (tpp) cc_final: 0.6350 (tpp) REVERT: H 436 LYS cc_start: 0.8116 (tmmt) cc_final: 0.7914 (ttpp) REVERT: R 6 HIS cc_start: 0.6819 (t70) cc_final: 0.6271 (t70) REVERT: R 22 GLU cc_start: 0.6130 (tm-30) cc_final: 0.5576 (tm-30) REVERT: R 45 GLU cc_start: 0.6388 (tp30) cc_final: 0.5814 (tp30) REVERT: R 46 ARG cc_start: 0.8008 (mmm-85) cc_final: 0.7468 (mmm-85) REVERT: R 48 ASN cc_start: 0.7393 (p0) cc_final: 0.6280 (t0) REVERT: R 83 GLN cc_start: 0.7765 (mp-120) cc_final: 0.7074 (mm-40) REVERT: R 99 ASN cc_start: 0.6360 (m-40) cc_final: 0.5323 (m110) REVERT: R 154 LYS cc_start: 0.8619 (mmpt) cc_final: 0.8348 (mmtm) REVERT: R 165 ASN cc_start: 0.7685 (t0) cc_final: 0.7382 (t0) REVERT: R 177 ASP cc_start: 0.6531 (m-30) cc_final: 0.6066 (m-30) REVERT: R 194 GLU cc_start: 0.6883 (mp0) cc_final: 0.6091 (mp0) REVERT: R 213 ARG cc_start: 0.6253 (mtt180) cc_final: 0.6002 (mtt180) REVERT: R 222 TYR cc_start: 0.7071 (m-80) cc_final: 0.6763 (m-10) REVERT: R 241 ARG cc_start: 0.7357 (ttm110) cc_final: 0.6859 (ttm110) REVERT: R 242 PHE cc_start: 0.7947 (m-80) cc_final: 0.7648 (m-10) REVERT: R 245 GLN cc_start: 0.7125 (mt0) cc_final: 0.6624 (mp10) REVERT: R 257 MET cc_start: 0.7409 (tpp) cc_final: 0.6844 (tpp) REVERT: R 267 MET cc_start: 0.7228 (ttp) cc_final: 0.6933 (ttp) REVERT: R 288 GLU cc_start: 0.6692 (tt0) cc_final: 0.6472 (tt0) REVERT: R 290 THR cc_start: 0.8160 (m) cc_final: 0.7923 (p) REVERT: R 295 ASP cc_start: 0.7594 (t70) cc_final: 0.7284 (t70) REVERT: R 323 MET cc_start: 0.7778 (ttt) cc_final: 0.7577 (ttp) REVERT: R 329 GLN cc_start: 0.7840 (mm-40) cc_final: 0.7584 (mm-40) REVERT: R 330 MET cc_start: 0.7101 (mmp) cc_final: 0.6653 (mmp) REVERT: R 367 PHE cc_start: 0.7277 (t80) cc_final: 0.6871 (t80) REVERT: R 392 LYS cc_start: 0.7394 (mtmm) cc_final: 0.6986 (mtmm) REVERT: R 404 ASP cc_start: 0.7362 (t0) cc_final: 0.7004 (t70) REVERT: a 9 ILE cc_start: 0.6856 (mt) cc_final: 0.6587 (mt) REVERT: a 59 GLU cc_start: 0.6142 (pm20) cc_final: 0.5798 (pm20) REVERT: a 60 GLN cc_start: 0.6996 (tm-30) cc_final: 0.6458 (tm-30) REVERT: a 95 MET cc_start: 0.4158 (tpt) cc_final: 0.3805 (tpt) REVERT: a 108 ILE cc_start: 0.7881 (mp) cc_final: 0.7657 (mp) REVERT: a 154 SER cc_start: 0.7002 (t) cc_final: 0.6502 (t) REVERT: a 166 LYS cc_start: 0.7550 (tmmt) cc_final: 0.6984 (tmmt) REVERT: a 180 MET cc_start: 0.4578 (mmp) cc_final: 0.4324 (mmp) REVERT: a 206 SER cc_start: 0.7030 (m) cc_final: 0.6637 (t) REVERT: a 253 ASN cc_start: 0.6620 (p0) cc_final: 0.5997 (m-40) REVERT: a 256 LYS cc_start: 0.6752 (mmmm) cc_final: 0.6534 (mmmm) REVERT: a 281 LYS cc_start: 0.7847 (ptpt) cc_final: 0.7444 (ptpt) REVERT: a 282 MET cc_start: 0.7959 (tpt) cc_final: 0.7290 (tpt) REVERT: a 286 LEU cc_start: 0.7623 (mm) cc_final: 0.7348 (mm) outliers start: 5 outliers final: 1 residues processed: 3001 average time/residue: 0.8014 time to fit residues: 4048.2742 Evaluate side-chains 2818 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2817 time to evaluate : 6.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 840 optimal weight: 0.9990 chunk 572 optimal weight: 5.9990 chunk 14 optimal weight: 0.9980 chunk 751 optimal weight: 3.9990 chunk 416 optimal weight: 10.0000 chunk 861 optimal weight: 4.9990 chunk 697 optimal weight: 5.9990 chunk 1 optimal weight: 6.9990 chunk 515 optimal weight: 9.9990 chunk 905 optimal weight: 10.0000 chunk 254 optimal weight: 0.9980 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 423 GLN Y 58 GLN ** Y 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 308 ASN ** A 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 198 HIS ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 348 GLN ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 105 HIS K 131 GLN T 93 HIS ** T 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 320 GLN C 94 HIS C 234 ASN C 335 ASN ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 320 GLN ** M 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 HIS M 307 HIS M 329 GLN M 416 ASN V 58 GLN V 211 ASN ** V 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 198 HIS ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 113 HIS F 232 ASN F 234 ASN F 272 HIS F 348 GLN O 89 ASN ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 332 ASN ** O 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 426 GLN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 320 GLN ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 262 GLN G 289 HIS G 348 GLN ** P 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 134 GLN ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 329 GLN ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 58 GLN Z 211 ASN ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 332 ASN ** R 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 53 GLN ** a 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6504 moved from start: 0.4753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 85851 Z= 0.251 Angle : 0.607 11.200 116424 Z= 0.314 Chirality : 0.046 0.263 12816 Planarity : 0.004 0.065 15075 Dihedral : 10.772 178.852 12231 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 16.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 0.03 % Allowed : 2.80 % Favored : 97.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -1.02 (0.08), residues: 10530 helix: -0.06 (0.08), residues: 4239 sheet: -0.61 (0.12), residues: 1701 loop : -1.19 (0.09), residues: 4590 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP E 352 HIS 0.018 0.001 HIS G 289 PHE 0.023 0.002 PHE T 128 TYR 0.044 0.002 TYR F 230 ARG 0.015 0.001 ARG I 326 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3026 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3023 time to evaluate : 6.863 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: I 24 TYR cc_start: 0.7249 (m-10) cc_final: 0.6453 (m-80) REVERT: I 31 GLN cc_start: 0.6701 (mt0) cc_final: 0.6336 (mt0) REVERT: I 56 ASN cc_start: 0.7527 (t0) cc_final: 0.6914 (t0) REVERT: I 61 GLU cc_start: 0.7755 (tm-30) cc_final: 0.6964 (tm-30) REVERT: I 75 ASP cc_start: 0.6465 (t0) cc_final: 0.6125 (t0) REVERT: I 80 VAL cc_start: 0.8183 (p) cc_final: 0.7787 (m) REVERT: I 91 GLN cc_start: 0.7589 (mp10) cc_final: 0.7289 (mp10) REVERT: I 108 ASN cc_start: 0.7054 (t0) cc_final: 0.6485 (t0) REVERT: I 138 LEU cc_start: 0.7233 (tp) cc_final: 0.7010 (tp) REVERT: I 139 GLN cc_start: 0.7497 (mm-40) cc_final: 0.7179 (mp10) REVERT: I 167 TYR cc_start: 0.7752 (m-10) cc_final: 0.7531 (m-10) REVERT: I 189 GLU cc_start: 0.6968 (pm20) cc_final: 0.6332 (pm20) REVERT: I 202 GLU cc_start: 0.6839 (pm20) cc_final: 0.6377 (pm20) REVERT: I 211 ASP cc_start: 0.6938 (t70) cc_final: 0.6578 (t0) REVERT: I 223 LEU cc_start: 0.7341 (tp) cc_final: 0.6938 (tp) REVERT: I 261 PHE cc_start: 0.7961 (m-80) cc_final: 0.7587 (m-10) REVERT: I 303 GLU cc_start: 0.7752 (pt0) cc_final: 0.7373 (pt0) REVERT: I 308 MET cc_start: 0.7741 (mmm) cc_final: 0.7191 (mtp) REVERT: I 312 ASP cc_start: 0.7208 (t70) cc_final: 0.6581 (t70) REVERT: I 323 LEU cc_start: 0.8042 (mp) cc_final: 0.7742 (mp) REVERT: I 324 LEU cc_start: 0.8471 (mp) cc_final: 0.8095 (mp) REVERT: I 342 LYS cc_start: 0.7244 (mtmm) cc_final: 0.6926 (mtmm) REVERT: I 378 GLN cc_start: 0.8141 (mm110) cc_final: 0.7825 (mm110) REVERT: I 383 MET cc_start: 0.6704 (tmm) cc_final: 0.6168 (tmm) REVERT: I 386 ASN cc_start: 0.7769 (t0) cc_final: 0.7164 (t0) REVERT: I 401 PHE cc_start: 0.7301 (t80) cc_final: 0.6974 (t80) REVERT: I 431 MET cc_start: 0.7875 (tpp) cc_final: 0.6921 (tpt) REVERT: Q 14 ASN cc_start: 0.6912 (m-40) cc_final: 0.6349 (m110) REVERT: Q 22 GLU cc_start: 0.7245 (tm-30) cc_final: 0.6895 (tm-30) REVERT: Q 31 ASP cc_start: 0.8168 (t0) cc_final: 0.7825 (t0) REVERT: Q 47 ILE cc_start: 0.8775 (tt) cc_final: 0.8548 (tt) REVERT: Q 53 GLU cc_start: 0.5746 (tm-30) cc_final: 0.5479 (tm-30) REVERT: Q 62 ARG cc_start: 0.7889 (ptp-110) cc_final: 0.7466 (ptp90) REVERT: Q 73 MET cc_start: 0.7072 (mmm) cc_final: 0.6782 (mmm) REVERT: Q 74 ASP cc_start: 0.7121 (m-30) cc_final: 0.6804 (m-30) REVERT: Q 88 ASP cc_start: 0.6793 (t70) cc_final: 0.6416 (t70) REVERT: Q 92 PHE cc_start: 0.7697 (p90) cc_final: 0.7333 (p90) REVERT: Q 150 LEU cc_start: 0.8700 (tp) cc_final: 0.8463 (tp) REVERT: Q 154 LYS cc_start: 0.8116 (mmtt) cc_final: 0.7181 (mmmm) REVERT: Q 161 ASP cc_start: 0.7385 (p0) cc_final: 0.6655 (p0) REVERT: Q 164 MET cc_start: 0.7465 (tpp) cc_final: 0.6596 (tpp) REVERT: Q 165 ASN cc_start: 0.6982 (t0) cc_final: 0.6674 (t0) REVERT: Q 170 MET cc_start: 0.7297 (tpt) cc_final: 0.7048 (mtm) REVERT: Q 174 LYS cc_start: 0.7829 (mppt) cc_final: 0.7406 (mppt) REVERT: Q 181 GLU cc_start: 0.7498 (mt-10) cc_final: 0.6915 (mt-10) REVERT: Q 191 GLN cc_start: 0.7829 (mp-120) cc_final: 0.7481 (mp-120) REVERT: Q 192 LEU cc_start: 0.8538 (mt) cc_final: 0.8052 (mt) REVERT: Q 196 THR cc_start: 0.8642 (m) cc_final: 0.7903 (t) REVERT: Q 204 ASN cc_start: 0.7659 (m-40) cc_final: 0.7385 (t0) REVERT: Q 210 ILE cc_start: 0.7429 (mm) cc_final: 0.7173 (mm) REVERT: Q 216 LYS cc_start: 0.5727 (mtmm) cc_final: 0.5403 (mtmm) REVERT: Q 225 LEU cc_start: 0.8088 (mt) cc_final: 0.7323 (tt) REVERT: Q 256 ASN cc_start: 0.8422 (m-40) cc_final: 0.7804 (m110) REVERT: Q 257 MET cc_start: 0.6841 (mmm) cc_final: 0.6291 (mmm) REVERT: Q 267 MET cc_start: 0.7437 (ttp) cc_final: 0.7110 (ttp) REVERT: Q 297 LYS cc_start: 0.7684 (mmtm) cc_final: 0.7134 (mmtm) REVERT: Q 312 THR cc_start: 0.7764 (t) cc_final: 0.6810 (p) REVERT: Q 323 MET cc_start: 0.7957 (ttt) cc_final: 0.7277 (ttt) REVERT: Q 327 ASP cc_start: 0.7396 (m-30) cc_final: 0.7060 (m-30) REVERT: Q 330 MET cc_start: 0.7205 (tpp) cc_final: 0.6728 (tpp) REVERT: Q 331 LEU cc_start: 0.7701 (tp) cc_final: 0.7320 (tp) REVERT: Q 332 ASN cc_start: 0.7476 (m-40) cc_final: 0.7105 (m-40) REVERT: Q 337 ASN cc_start: 0.8374 (m110) cc_final: 0.8157 (m-40) REVERT: Q 384 GLN cc_start: 0.7054 (mt0) cc_final: 0.6818 (mt0) REVERT: Q 396 HIS cc_start: 0.7696 (p-80) cc_final: 0.7451 (p90) REVERT: Q 404 ASP cc_start: 0.8123 (t70) cc_final: 0.7737 (t70) REVERT: Q 412 GLU cc_start: 0.7365 (tm-30) cc_final: 0.7012 (tm-30) REVERT: Q 417 ASP cc_start: 0.7259 (m-30) cc_final: 0.6864 (m-30) REVERT: Y 12 MET cc_start: 0.4457 (mtt) cc_final: 0.4219 (mtt) REVERT: Y 20 GLU cc_start: 0.6966 (tm-30) cc_final: 0.6745 (tm-30) REVERT: Y 60 GLN cc_start: 0.7225 (mt0) cc_final: 0.6940 (tp40) REVERT: Y 82 PHE cc_start: 0.6494 (p90) cc_final: 0.6265 (p90) REVERT: Y 95 MET cc_start: 0.5968 (mmp) cc_final: 0.5455 (mmt) REVERT: Y 98 LYS cc_start: 0.6733 (tttm) cc_final: 0.6383 (tttm) REVERT: Y 105 MET cc_start: 0.5209 (ptt) cc_final: 0.4840 (ptm) REVERT: Y 141 LYS cc_start: 0.6882 (mmmm) cc_final: 0.6663 (mmmm) REVERT: Y 154 SER cc_start: 0.7856 (t) cc_final: 0.7347 (p) REVERT: Y 185 GLU cc_start: 0.8048 (mt-10) cc_final: 0.7462 (mt-10) REVERT: Y 197 MET cc_start: 0.7765 (mmm) cc_final: 0.7276 (mmm) REVERT: Y 205 HIS cc_start: 0.5924 (m-70) cc_final: 0.5456 (m-70) REVERT: Y 256 LYS cc_start: 0.6878 (tptp) cc_final: 0.6543 (mmmm) REVERT: Y 311 GLU cc_start: 0.7751 (pm20) cc_final: 0.7512 (mp0) REVERT: A 16 ILE cc_start: 0.7992 (tp) cc_final: 0.7701 (pt) REVERT: A 24 TYR cc_start: 0.7468 (m-80) cc_final: 0.7236 (m-80) REVERT: A 28 HIS cc_start: 0.7601 (m170) cc_final: 0.7383 (m170) REVERT: A 55 PHE cc_start: 0.7973 (p90) cc_final: 0.7361 (p90) REVERT: A 83 GLU cc_start: 0.7383 (tm-30) cc_final: 0.6888 (tm-30) REVERT: A 91 GLN cc_start: 0.6754 (mm110) cc_final: 0.5967 (mm110) REVERT: A 108 ASN cc_start: 0.7366 (t0) cc_final: 0.6944 (t0) REVERT: A 182 GLN cc_start: 0.6587 (pm20) cc_final: 0.6304 (pm20) REVERT: A 191 TYR cc_start: 0.7422 (m-80) cc_final: 0.7060 (m-80) REVERT: A 198 HIS cc_start: 0.6425 (t70) cc_final: 0.5972 (t70) REVERT: A 211 ASP cc_start: 0.7376 (t0) cc_final: 0.6782 (t0) REVERT: A 217 ASP cc_start: 0.6935 (t70) cc_final: 0.6539 (t70) REVERT: A 230 TYR cc_start: 0.6373 (m-80) cc_final: 0.6133 (m-80) REVERT: A 298 THR cc_start: 0.8569 (m) cc_final: 0.8301 (p) REVERT: A 308 MET cc_start: 0.7521 (mmm) cc_final: 0.6930 (mmm) REVERT: A 310 LYS cc_start: 0.8408 (mmmt) cc_final: 0.7889 (mttm) REVERT: A 312 ASP cc_start: 0.6977 (t70) cc_final: 0.5938 (t0) REVERT: A 314 ARG cc_start: 0.7563 (mtt90) cc_final: 0.6967 (mtt90) REVERT: A 319 MET cc_start: 0.6516 (tpt) cc_final: 0.5932 (tpt) REVERT: A 344 LYS cc_start: 0.8231 (ttmt) cc_final: 0.7774 (mmtp) REVERT: A 383 MET cc_start: 0.5861 (tmm) cc_final: 0.5465 (tmm) REVERT: A 385 SER cc_start: 0.7343 (p) cc_final: 0.7135 (p) REVERT: A 386 ASN cc_start: 0.7399 (t0) cc_final: 0.6819 (t0) REVERT: A 390 ILE cc_start: 0.8398 (mm) cc_final: 0.7983 (tp) REVERT: A 419 MET cc_start: 0.6853 (mmm) cc_final: 0.6235 (mmp) REVERT: A 430 ASP cc_start: 0.7121 (t70) cc_final: 0.6623 (t70) REVERT: A 431 MET cc_start: 0.7770 (mmp) cc_final: 0.7400 (mmt) REVERT: J 6 HIS cc_start: 0.7759 (t70) cc_final: 0.7056 (t70) REVERT: J 22 GLU cc_start: 0.6848 (tm-30) cc_final: 0.6355 (tm-30) REVERT: J 48 ASN cc_start: 0.6862 (p0) cc_final: 0.6553 (p0) REVERT: J 88 ASP cc_start: 0.7865 (t0) cc_final: 0.7631 (t0) REVERT: J 123 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7593 (tp30) REVERT: J 133 PHE cc_start: 0.6748 (m-80) cc_final: 0.6185 (m-80) REVERT: J 134 GLN cc_start: 0.7003 (tt0) cc_final: 0.6430 (tt0) REVERT: J 165 ASN cc_start: 0.7920 (t0) cc_final: 0.7580 (t0) REVERT: J 174 LYS cc_start: 0.7634 (mppt) cc_final: 0.7047 (mppt) REVERT: J 181 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7043 (mt-10) REVERT: J 184 ASN cc_start: 0.7941 (m-40) cc_final: 0.7719 (m-40) REVERT: J 187 LEU cc_start: 0.8129 (mt) cc_final: 0.7809 (mm) REVERT: J 195 ASN cc_start: 0.7325 (m-40) cc_final: 0.6935 (m110) REVERT: J 204 ASN cc_start: 0.7993 (m110) cc_final: 0.7668 (m110) REVERT: J 216 LYS cc_start: 0.6171 (mtmt) cc_final: 0.5808 (mtmt) REVERT: J 267 MET cc_start: 0.7213 (ttp) cc_final: 0.6678 (ttp) REVERT: J 276 ARG cc_start: 0.7395 (tpt90) cc_final: 0.6759 (tpt90) REVERT: J 290 THR cc_start: 0.7971 (m) cc_final: 0.7453 (p) REVERT: J 293 MET cc_start: 0.7096 (ttt) cc_final: 0.6865 (ttt) REVERT: J 295 ASP cc_start: 0.7476 (t70) cc_final: 0.7255 (t70) REVERT: J 300 MET cc_start: 0.7731 (mmm) cc_final: 0.7390 (mtp) REVERT: J 303 CYS cc_start: 0.7006 (m) cc_final: 0.6656 (m) REVERT: J 323 MET cc_start: 0.7520 (mmm) cc_final: 0.6680 (tmm) REVERT: J 328 GLU cc_start: 0.6701 (mp0) cc_final: 0.6467 (mp0) REVERT: J 329 GLN cc_start: 0.7674 (mm-40) cc_final: 0.7242 (mm-40) REVERT: J 330 MET cc_start: 0.6881 (mmp) cc_final: 0.6497 (mmp) REVERT: J 332 ASN cc_start: 0.8092 (m-40) cc_final: 0.7809 (m-40) REVERT: J 337 ASN cc_start: 0.8030 (m-40) cc_final: 0.7655 (t0) REVERT: J 407 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7021 (mt-10) REVERT: J 421 GLU cc_start: 0.7618 (pt0) cc_final: 0.6898 (pt0) REVERT: J 423 GLN cc_start: 0.7787 (tp-100) cc_final: 0.7542 (tp-100) REVERT: S 9 ILE cc_start: 0.7265 (mt) cc_final: 0.6904 (mt) REVERT: S 10 LYS cc_start: 0.6182 (mttt) cc_final: 0.5936 (mptt) REVERT: S 82 PHE cc_start: 0.6753 (p90) cc_final: 0.6000 (p90) REVERT: S 122 MET cc_start: 0.4207 (mmm) cc_final: 0.3675 (mmm) REVERT: S 166 LYS cc_start: 0.7881 (tmmt) cc_final: 0.7427 (tmmt) REVERT: S 181 ASP cc_start: 0.7989 (m-30) cc_final: 0.7721 (m-30) REVERT: S 197 MET cc_start: 0.6323 (mmm) cc_final: 0.6072 (mmm) REVERT: S 206 SER cc_start: 0.7263 (m) cc_final: 0.6680 (t) REVERT: S 253 ASN cc_start: 0.6693 (p0) cc_final: 0.6227 (m-40) REVERT: S 282 MET cc_start: 0.8111 (tpt) cc_final: 0.7278 (tpt) REVERT: S 286 LEU cc_start: 0.7981 (mm) cc_final: 0.7510 (mm) REVERT: B 14 VAL cc_start: 0.7950 (p) cc_final: 0.7257 (m) REVERT: B 18 ASN cc_start: 0.7780 (m-40) cc_final: 0.7456 (m-40) REVERT: B 20 CYS cc_start: 0.8495 (t) cc_final: 0.7988 (t) REVERT: B 36 MET cc_start: 0.6020 (mpp) cc_final: 0.5705 (mpp) REVERT: B 91 GLN cc_start: 0.7893 (mm110) cc_final: 0.7524 (mp10) REVERT: B 96 GLU cc_start: 0.6721 (tt0) cc_final: 0.6287 (tt0) REVERT: B 131 LEU cc_start: 0.8450 (mm) cc_final: 0.8029 (mt) REVERT: B 160 MET cc_start: 0.7822 (mmp) cc_final: 0.7521 (mmt) REVERT: B 166 ASP cc_start: 0.8015 (t70) cc_final: 0.7657 (t70) REVERT: B 175 PHE cc_start: 0.7055 (m-80) cc_final: 0.6577 (m-80) REVERT: B 182 GLN cc_start: 0.6864 (pm20) cc_final: 0.6622 (pm20) REVERT: B 192 ASN cc_start: 0.7987 (m-40) cc_final: 0.7623 (m-40) REVERT: B 194 ILE cc_start: 0.8678 (tt) cc_final: 0.8440 (tp) REVERT: B 195 LEU cc_start: 0.8501 (mt) cc_final: 0.8238 (mp) REVERT: B 209 MET cc_start: 0.7690 (mmm) cc_final: 0.7353 (mmm) REVERT: B 213 GLU cc_start: 0.6593 (pt0) cc_final: 0.6368 (pt0) REVERT: B 217 ASP cc_start: 0.7755 (t0) cc_final: 0.7534 (t0) REVERT: B 261 PHE cc_start: 0.7883 (m-10) cc_final: 0.7492 (m-10) REVERT: B 273 PHE cc_start: 0.7944 (m-80) cc_final: 0.7595 (m-80) REVERT: B 306 ASN cc_start: 0.8285 (m-40) cc_final: 0.7373 (m110) REVERT: B 310 LYS cc_start: 0.8097 (mmmm) cc_final: 0.7689 (mmmm) REVERT: B 323 LEU cc_start: 0.8489 (mp) cc_final: 0.8213 (mp) REVERT: B 324 LEU cc_start: 0.8273 (mp) cc_final: 0.7974 (mp) REVERT: B 378 GLN cc_start: 0.7914 (mm110) cc_final: 0.7449 (mm-40) REVERT: B 379 ARG cc_start: 0.7785 (ptp90) cc_final: 0.7247 (mtp180) REVERT: B 382 CYS cc_start: 0.7824 (t) cc_final: 0.7249 (t) REVERT: B 383 MET cc_start: 0.7357 (tmm) cc_final: 0.7008 (tmm) REVERT: B 386 ASN cc_start: 0.7337 (t0) cc_final: 0.6746 (t0) REVERT: B 435 GLU cc_start: 0.7613 (tp30) cc_final: 0.7236 (tp30) REVERT: B 436 LYS cc_start: 0.7480 (tmmt) cc_final: 0.7243 (tmmt) REVERT: K 11 GLN cc_start: 0.5339 (pt0) cc_final: 0.4983 (tt0) REVERT: K 24 ILE cc_start: 0.8218 (pt) cc_final: 0.8011 (pt) REVERT: K 42 LEU cc_start: 0.8084 (mt) cc_final: 0.7669 (tp) REVERT: K 45 GLU cc_start: 0.6506 (tp30) cc_final: 0.6257 (tp30) REVERT: K 47 ILE cc_start: 0.7706 (tt) cc_final: 0.7387 (tt) REVERT: K 53 GLU cc_start: 0.6159 (tm-30) cc_final: 0.5895 (tm-30) REVERT: K 59 TYR cc_start: 0.7067 (m-80) cc_final: 0.6509 (m-80) REVERT: K 65 LEU cc_start: 0.7379 (mp) cc_final: 0.7076 (mp) REVERT: K 73 MET cc_start: 0.8046 (mmt) cc_final: 0.7470 (mmt) REVERT: K 74 ASP cc_start: 0.6985 (m-30) cc_final: 0.6463 (m-30) REVERT: K 83 GLN cc_start: 0.7151 (mm-40) cc_final: 0.6844 (mm-40) REVERT: K 92 PHE cc_start: 0.7548 (p90) cc_final: 0.6992 (p90) REVERT: K 105 HIS cc_start: 0.5780 (t-90) cc_final: 0.5416 (t-170) REVERT: K 113 VAL cc_start: 0.7700 (p) cc_final: 0.7259 (m) REVERT: K 128 ASP cc_start: 0.5893 (t70) cc_final: 0.5588 (t70) REVERT: K 167 PHE cc_start: 0.7129 (m-80) cc_final: 0.6778 (m-80) REVERT: K 170 MET cc_start: 0.7279 (ptp) cc_final: 0.7038 (pmm) REVERT: K 174 LYS cc_start: 0.7832 (mppt) cc_final: 0.7620 (mppt) REVERT: K 184 ASN cc_start: 0.8357 (m-40) cc_final: 0.7735 (t0) REVERT: K 192 LEU cc_start: 0.7916 (mt) cc_final: 0.7351 (mt) REVERT: K 228 LEU cc_start: 0.7684 (tp) cc_final: 0.7365 (tt) REVERT: K 245 GLN cc_start: 0.7899 (mt0) cc_final: 0.7431 (mt0) REVERT: K 256 ASN cc_start: 0.7622 (m110) cc_final: 0.7229 (m-40) REVERT: K 257 MET cc_start: 0.6790 (mtt) cc_final: 0.6290 (mtt) REVERT: K 264 HIS cc_start: 0.7396 (p-80) cc_final: 0.6785 (p-80) REVERT: K 267 MET cc_start: 0.7675 (ttp) cc_final: 0.7268 (ttp) REVERT: K 293 MET cc_start: 0.5802 (tpt) cc_final: 0.5287 (tpt) REVERT: K 299 MET cc_start: 0.7109 (mmp) cc_final: 0.6655 (mmp) REVERT: K 300 MET cc_start: 0.8222 (mmm) cc_final: 0.7764 (tpp) REVERT: K 323 MET cc_start: 0.7546 (mmm) cc_final: 0.6468 (tpp) REVERT: K 329 GLN cc_start: 0.7274 (mm-40) cc_final: 0.6984 (mm-40) REVERT: K 330 MET cc_start: 0.6725 (mmp) cc_final: 0.6347 (mmp) REVERT: K 355 ASP cc_start: 0.7790 (m-30) cc_final: 0.7589 (m-30) REVERT: K 384 GLN cc_start: 0.7062 (mt0) cc_final: 0.6811 (mp10) REVERT: K 385 PHE cc_start: 0.7914 (t80) cc_final: 0.7403 (t80) REVERT: K 390 ARG cc_start: 0.7801 (tmt170) cc_final: 0.7217 (ttp80) REVERT: K 406 MET cc_start: 0.7060 (ptm) cc_final: 0.6289 (ppp) REVERT: K 407 GLU cc_start: 0.7712 (mt-10) cc_final: 0.5425 (mt-10) REVERT: K 414 ASN cc_start: 0.8164 (t0) cc_final: 0.7937 (t0) REVERT: T 16 ARG cc_start: 0.6228 (ptt90) cc_final: 0.6007 (ptt90) REVERT: T 37 ASP cc_start: 0.6432 (p0) cc_final: 0.5976 (p0) REVERT: T 59 GLU cc_start: 0.7534 (mt-10) cc_final: 0.6625 (mm-30) REVERT: T 77 TYR cc_start: 0.6895 (m-80) cc_final: 0.6609 (m-80) REVERT: T 120 TYR cc_start: 0.6151 (m-10) cc_final: 0.5642 (m-80) REVERT: T 140 ASP cc_start: 0.6708 (t70) cc_final: 0.6479 (t0) REVERT: T 147 ASP cc_start: 0.7486 (t0) cc_final: 0.6664 (t0) REVERT: T 180 MET cc_start: 0.6008 (mpp) cc_final: 0.5766 (mpp) REVERT: T 281 LYS cc_start: 0.7850 (pttm) cc_final: 0.7603 (pttm) REVERT: T 282 MET cc_start: 0.7816 (tpt) cc_final: 0.7392 (tpt) REVERT: T 284 ARG cc_start: 0.7367 (mmm160) cc_final: 0.7056 (mmm-85) REVERT: T 307 TYR cc_start: 0.6942 (t80) cc_final: 0.6327 (t80) REVERT: T 311 GLU cc_start: 0.7691 (pm20) cc_final: 0.7229 (pm20) REVERT: T 312 THR cc_start: 0.5993 (m) cc_final: 0.5647 (p) REVERT: C 14 VAL cc_start: 0.7992 (t) cc_final: 0.7549 (t) REVERT: C 15 GLN cc_start: 0.7492 (mt0) cc_final: 0.7078 (mm-40) REVERT: C 18 ASN cc_start: 0.7551 (m-40) cc_final: 0.7267 (m-40) REVERT: C 56 ASN cc_start: 0.7770 (t0) cc_final: 0.7522 (t0) REVERT: C 81 ILE cc_start: 0.7898 (mm) cc_final: 0.7654 (mm) REVERT: C 91 GLN cc_start: 0.8204 (mp10) cc_final: 0.7968 (mp10) REVERT: C 96 GLU cc_start: 0.7006 (tt0) cc_final: 0.6281 (tp30) REVERT: C 107 ASN cc_start: 0.7047 (m-40) cc_final: 0.6599 (m110) REVERT: C 108 ASN cc_start: 0.7636 (t0) cc_final: 0.7412 (t0) REVERT: C 118 LYS cc_start: 0.7792 (mttt) cc_final: 0.7417 (mttt) REVERT: C 161 GLU cc_start: 0.7434 (tm-30) cc_final: 0.6874 (tm-30) REVERT: C 195 LEU cc_start: 0.8363 (mm) cc_final: 0.8061 (mm) REVERT: C 209 MET cc_start: 0.7078 (mmm) cc_final: 0.6504 (mmm) REVERT: C 217 ASP cc_start: 0.7411 (t70) cc_final: 0.6912 (t70) REVERT: C 221 ARG cc_start: 0.7073 (ttm110) cc_final: 0.6490 (ttp80) REVERT: C 260 GLU cc_start: 0.7244 (mp0) cc_final: 0.6975 (mp0) REVERT: C 265 LEU cc_start: 0.7599 (mt) cc_final: 0.7272 (mt) REVERT: C 277 THR cc_start: 0.8298 (t) cc_final: 0.7604 (p) REVERT: C 302 PHE cc_start: 0.6580 (m-10) cc_final: 0.6334 (m-10) REVERT: C 310 LYS cc_start: 0.8029 (mmmt) cc_final: 0.7762 (mmmm) REVERT: C 326 ARG cc_start: 0.7696 (mmm-85) cc_final: 0.7301 (mtt-85) REVERT: C 350 VAL cc_start: 0.7891 (t) cc_final: 0.7602 (m) REVERT: C 378 GLN cc_start: 0.8057 (mm-40) cc_final: 0.7789 (mm-40) REVERT: C 379 ARG cc_start: 0.7542 (ptp90) cc_final: 0.7242 (mtp180) REVERT: C 382 CYS cc_start: 0.7878 (t) cc_final: 0.7607 (t) REVERT: C 383 MET cc_start: 0.7169 (tmm) cc_final: 0.6835 (tmm) REVERT: C 415 VAL cc_start: 0.6972 (p) cc_final: 0.6709 (p) REVERT: C 434 LEU cc_start: 0.8816 (tt) cc_final: 0.8434 (tp) REVERT: C 437 ASP cc_start: 0.7688 (m-30) cc_final: 0.7289 (m-30) REVERT: L 3 GLU cc_start: 0.7302 (mm-30) cc_final: 0.6845 (mm-30) REVERT: L 11 GLN cc_start: 0.6433 (mt0) cc_final: 0.5990 (tt0) REVERT: L 19 LYS cc_start: 0.8094 (mmpt) cc_final: 0.7710 (mmpt) REVERT: L 24 ILE cc_start: 0.8333 (pt) cc_final: 0.7823 (mt) REVERT: L 42 LEU cc_start: 0.8495 (mp) cc_final: 0.7984 (tp) REVERT: L 72 THR cc_start: 0.8199 (p) cc_final: 0.7437 (p) REVERT: L 73 MET cc_start: 0.7894 (mmt) cc_final: 0.6975 (mmt) REVERT: L 74 ASP cc_start: 0.7217 (m-30) cc_final: 0.6904 (m-30) REVERT: L 76 VAL cc_start: 0.7687 (p) cc_final: 0.7436 (t) REVERT: L 145 SER cc_start: 0.8249 (p) cc_final: 0.7860 (t) REVERT: L 151 LEU cc_start: 0.7950 (tp) cc_final: 0.7740 (tp) REVERT: L 163 ILE cc_start: 0.6963 (mm) cc_final: 0.6759 (mm) REVERT: L 164 MET cc_start: 0.7630 (tpp) cc_final: 0.7051 (tpp) REVERT: L 165 ASN cc_start: 0.7784 (t0) cc_final: 0.7557 (t0) REVERT: L 167 PHE cc_start: 0.6889 (m-80) cc_final: 0.6508 (m-10) REVERT: L 170 MET cc_start: 0.7598 (ptm) cc_final: 0.7322 (ptp) REVERT: L 174 LYS cc_start: 0.8006 (mppt) cc_final: 0.7767 (mppt) REVERT: L 194 GLU cc_start: 0.7173 (pt0) cc_final: 0.6942 (pt0) REVERT: L 213 ARG cc_start: 0.6003 (mtt180) cc_final: 0.5602 (mtt180) REVERT: L 233 MET cc_start: 0.8000 (mtm) cc_final: 0.7754 (mtm) REVERT: L 260 PHE cc_start: 0.7972 (m-80) cc_final: 0.7676 (m-10) REVERT: L 264 HIS cc_start: 0.7814 (p-80) cc_final: 0.7581 (p-80) REVERT: L 276 ARG cc_start: 0.7215 (tpt90) cc_final: 0.6879 (tpt90) REVERT: L 289 LEU cc_start: 0.7929 (mp) cc_final: 0.7536 (mm) REVERT: L 296 SER cc_start: 0.8425 (m) cc_final: 0.8010 (t) REVERT: L 321 MET cc_start: 0.8294 (pmm) cc_final: 0.7924 (pmm) REVERT: L 323 MET cc_start: 0.7086 (tpp) cc_final: 0.5963 (tmm) REVERT: L 327 ASP cc_start: 0.7061 (m-30) cc_final: 0.6079 (m-30) REVERT: L 329 GLN cc_start: 0.7359 (mt0) cc_final: 0.7056 (mt0) REVERT: L 330 MET cc_start: 0.7075 (mmp) cc_final: 0.6694 (mmm) REVERT: L 345 ILE cc_start: 0.7179 (tp) cc_final: 0.6881 (tt) REVERT: L 376 GLU cc_start: 0.7436 (mp0) cc_final: 0.7188 (mp0) REVERT: L 384 GLN cc_start: 0.7227 (mt0) cc_final: 0.6829 (mp10) REVERT: L 406 MET cc_start: 0.7137 (ppp) cc_final: 0.6150 (ppp) REVERT: L 410 GLU cc_start: 0.8398 (mt-10) cc_final: 0.7626 (mt-10) REVERT: L 417 ASP cc_start: 0.7804 (m-30) cc_final: 0.6797 (t0) REVERT: U 12 MET cc_start: 0.4602 (mtt) cc_final: 0.4153 (mtt) REVERT: U 16 ARG cc_start: 0.6720 (ptt90) cc_final: 0.6399 (ptt90) REVERT: U 120 TYR cc_start: 0.7322 (m-80) cc_final: 0.6841 (m-80) REVERT: U 261 LEU cc_start: 0.6557 (tp) cc_final: 0.6255 (tp) REVERT: U 278 ARG cc_start: 0.6706 (mtt-85) cc_final: 0.6275 (mtt-85) REVERT: U 282 MET cc_start: 0.8082 (tpt) cc_final: 0.7235 (tpt) REVERT: U 307 TYR cc_start: 0.6786 (t80) cc_final: 0.6237 (t80) REVERT: U 311 GLU cc_start: 0.7735 (pm20) cc_final: 0.7395 (pm20) REVERT: U 317 LEU cc_start: 0.7808 (mt) cc_final: 0.7438 (mt) REVERT: U 321 ARG cc_start: 0.8017 (ttp-110) cc_final: 0.7404 (ttp-110) REVERT: D 14 VAL cc_start: 0.8014 (p) cc_final: 0.7795 (m) REVERT: D 22 GLU cc_start: 0.7446 (tm-30) cc_final: 0.6897 (tm-30) REVERT: D 36 MET cc_start: 0.7476 (mmm) cc_final: 0.7181 (mmp) REVERT: D 56 ASN cc_start: 0.7811 (t0) cc_final: 0.7556 (t0) REVERT: D 83 GLU cc_start: 0.7175 (tm-30) cc_final: 0.6791 (tm-30) REVERT: D 91 GLN cc_start: 0.7837 (mp10) cc_final: 0.7468 (mp10) REVERT: D 108 ASN cc_start: 0.6827 (t0) cc_final: 0.6387 (t0) REVERT: D 113 HIS cc_start: 0.6758 (t-90) cc_final: 0.6285 (t-90) REVERT: D 155 PHE cc_start: 0.7340 (t80) cc_final: 0.6808 (t80) REVERT: D 161 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6940 (tm-30) REVERT: D 189 GLU cc_start: 0.7335 (pm20) cc_final: 0.7016 (pm20) REVERT: D 205 ASP cc_start: 0.7220 (m-30) cc_final: 0.7013 (m-30) REVERT: D 220 ARG cc_start: 0.7956 (ttp80) cc_final: 0.7589 (ttp80) REVERT: D 223 LEU cc_start: 0.8380 (tp) cc_final: 0.8023 (tp) REVERT: D 254 LEU cc_start: 0.7339 (tp) cc_final: 0.7077 (tp) REVERT: D 294 VAL cc_start: 0.7751 (m) cc_final: 0.7458 (m) REVERT: D 298 THR cc_start: 0.7900 (m) cc_final: 0.7465 (p) REVERT: D 308 MET cc_start: 0.7647 (mmm) cc_final: 0.7307 (mtt) REVERT: D 314 ARG cc_start: 0.8073 (mtt90) cc_final: 0.7091 (mtt90) REVERT: D 319 MET cc_start: 0.6959 (tpt) cc_final: 0.6656 (tpt) REVERT: D 323 LEU cc_start: 0.8202 (mp) cc_final: 0.7715 (mp) REVERT: D 348 GLN cc_start: 0.8583 (pt0) cc_final: 0.8217 (pt0) REVERT: D 357 PHE cc_start: 0.7840 (m-80) cc_final: 0.7491 (m-80) REVERT: D 358 LYS cc_start: 0.8324 (tppt) cc_final: 0.7828 (tppt) REVERT: D 379 ARG cc_start: 0.7758 (ptp90) cc_final: 0.7376 (mtp180) REVERT: D 382 CYS cc_start: 0.7724 (t) cc_final: 0.6943 (m) REVERT: D 383 MET cc_start: 0.6961 (tmm) cc_final: 0.6082 (tmm) REVERT: D 394 TRP cc_start: 0.7625 (m100) cc_final: 0.7288 (m100) REVERT: D 431 MET cc_start: 0.7562 (mmp) cc_final: 0.7324 (mmm) REVERT: M 6 HIS cc_start: 0.7967 (t70) cc_final: 0.7398 (t70) REVERT: M 8 GLN cc_start: 0.6645 (mt0) cc_final: 0.6061 (mt0) REVERT: M 14 ASN cc_start: 0.6713 (m110) cc_final: 0.5948 (m-40) REVERT: M 15 GLN cc_start: 0.7964 (mm-40) cc_final: 0.7735 (tp-100) REVERT: M 19 LYS cc_start: 0.7883 (tppt) cc_final: 0.7581 (tppt) REVERT: M 31 ASP cc_start: 0.7429 (t70) cc_final: 0.6786 (t70) REVERT: M 65 LEU cc_start: 0.7888 (mp) cc_final: 0.7676 (mp) REVERT: M 73 MET cc_start: 0.7197 (mmt) cc_final: 0.6966 (mmt) REVERT: M 74 ASP cc_start: 0.7203 (m-30) cc_final: 0.6734 (m-30) REVERT: M 83 GLN cc_start: 0.7343 (mm-40) cc_final: 0.7119 (mm-40) REVERT: M 86 ARG cc_start: 0.7510 (ttm-80) cc_final: 0.7170 (mmt180) REVERT: M 92 PHE cc_start: 0.7872 (p90) cc_final: 0.7647 (p90) REVERT: M 147 MET cc_start: 0.5897 (tmm) cc_final: 0.5536 (tmm) REVERT: M 154 LYS cc_start: 0.8301 (mttm) cc_final: 0.8045 (ttmm) REVERT: M 159 TYR cc_start: 0.7869 (m-80) cc_final: 0.6941 (m-80) REVERT: M 161 ASP cc_start: 0.7570 (p0) cc_final: 0.6749 (p0) REVERT: M 165 ASN cc_start: 0.6953 (t0) cc_final: 0.6248 (t0) REVERT: M 170 MET cc_start: 0.7434 (mtm) cc_final: 0.6668 (mpp) REVERT: M 174 LYS cc_start: 0.8034 (mppt) cc_final: 0.7524 (mppt) REVERT: M 181 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7158 (mt-10) REVERT: M 210 ILE cc_start: 0.7378 (mm) cc_final: 0.7153 (mm) REVERT: M 233 MET cc_start: 0.7210 (mtt) cc_final: 0.6998 (mtt) REVERT: M 267 MET cc_start: 0.7914 (ttp) cc_final: 0.7428 (ttp) REVERT: M 288 GLU cc_start: 0.7721 (tt0) cc_final: 0.7241 (tt0) REVERT: M 289 LEU cc_start: 0.8009 (mp) cc_final: 0.7717 (mp) REVERT: M 295 ASP cc_start: 0.7586 (t70) cc_final: 0.7214 (t70) REVERT: M 296 SER cc_start: 0.8324 (m) cc_final: 0.7867 (p) REVERT: M 306 ARG cc_start: 0.7283 (mtm180) cc_final: 0.6949 (mtm180) REVERT: M 307 HIS cc_start: 0.7766 (m90) cc_final: 0.7390 (m90) REVERT: M 316 ILE cc_start: 0.8324 (mp) cc_final: 0.8093 (mp) REVERT: M 323 MET cc_start: 0.8059 (mmm) cc_final: 0.6951 (tpt) REVERT: M 324 LYS cc_start: 0.7106 (tttm) cc_final: 0.6686 (tttm) REVERT: M 327 ASP cc_start: 0.7815 (m-30) cc_final: 0.7377 (m-30) REVERT: M 331 LEU cc_start: 0.7780 (tp) cc_final: 0.7519 (tp) REVERT: M 345 ILE cc_start: 0.7188 (mp) cc_final: 0.6933 (mm) REVERT: M 362 LYS cc_start: 0.7254 (tppt) cc_final: 0.6397 (tppt) REVERT: M 366 THR cc_start: 0.7677 (m) cc_final: 0.7090 (p) REVERT: M 368 ILE cc_start: 0.7750 (mm) cc_final: 0.7535 (mm) REVERT: M 385 PHE cc_start: 0.8161 (t80) cc_final: 0.7866 (t80) REVERT: M 389 PHE cc_start: 0.8061 (t80) cc_final: 0.7770 (t80) REVERT: M 404 ASP cc_start: 0.7550 (t0) cc_final: 0.7223 (t0) REVERT: M 406 MET cc_start: 0.6990 (ptm) cc_final: 0.5921 (ptm) REVERT: M 412 GLU cc_start: 0.7165 (tm-30) cc_final: 0.6851 (tm-30) REVERT: M 416 ASN cc_start: 0.6120 (m110) cc_final: 0.5698 (m110) REVERT: M 417 ASP cc_start: 0.7763 (m-30) cc_final: 0.7448 (m-30) REVERT: M 421 GLU cc_start: 0.7736 (pt0) cc_final: 0.7512 (pt0) REVERT: V 48 PHE cc_start: 0.5788 (m-80) cc_final: 0.5255 (m-80) REVERT: V 59 GLU cc_start: 0.6545 (mt-10) cc_final: 0.5215 (mp0) REVERT: V 60 GLN cc_start: 0.7330 (mt0) cc_final: 0.6821 (tm-30) REVERT: V 147 ASP cc_start: 0.7440 (m-30) cc_final: 0.7222 (m-30) REVERT: V 154 SER cc_start: 0.7718 (t) cc_final: 0.7252 (p) REVERT: V 158 ASP cc_start: 0.6336 (p0) cc_final: 0.6106 (p0) REVERT: V 185 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7469 (mt-10) REVERT: V 254 ILE cc_start: 0.7880 (mt) cc_final: 0.7643 (mt) REVERT: V 282 MET cc_start: 0.7952 (tpt) cc_final: 0.7526 (tpt) REVERT: E 14 VAL cc_start: 0.8600 (m) cc_final: 0.8226 (p) REVERT: E 20 CYS cc_start: 0.8418 (t) cc_final: 0.8077 (t) REVERT: E 73 PHE cc_start: 0.7689 (m-80) cc_final: 0.7434 (m-80) REVERT: E 83 GLU cc_start: 0.7363 (tm-30) cc_final: 0.7017 (tm-30) REVERT: E 107 ASN cc_start: 0.6825 (m-40) cc_final: 0.6537 (m-40) REVERT: E 108 ASN cc_start: 0.7237 (t0) cc_final: 0.6849 (t0) REVERT: E 118 LYS cc_start: 0.7953 (mttt) cc_final: 0.7695 (mttt) REVERT: E 129 ARG cc_start: 0.6843 (ppt170) cc_final: 0.6297 (tmm-80) REVERT: E 131 LEU cc_start: 0.8022 (mt) cc_final: 0.7771 (mt) REVERT: E 160 MET cc_start: 0.7644 (mmm) cc_final: 0.7286 (mmp) REVERT: E 169 LYS cc_start: 0.8010 (ptpp) cc_final: 0.7678 (ptpp) REVERT: E 192 ASN cc_start: 0.7671 (m110) cc_final: 0.6784 (m110) REVERT: E 218 ILE cc_start: 0.8306 (mt) cc_final: 0.7951 (mt) REVERT: E 222 ASN cc_start: 0.8139 (m110) cc_final: 0.7888 (m-40) REVERT: E 223 LEU cc_start: 0.8047 (tp) cc_final: 0.7426 (tp) REVERT: E 230 TYR cc_start: 0.6128 (m-10) cc_final: 0.5859 (m-80) REVERT: E 232 ASN cc_start: 0.6613 (m110) cc_final: 0.6348 (m110) REVERT: E 233 LEU cc_start: 0.7548 (mp) cc_final: 0.7318 (mt) REVERT: E 237 ILE cc_start: 0.7855 (mt) cc_final: 0.7585 (tp) REVERT: E 239 GLN cc_start: 0.8012 (tp40) cc_final: 0.6722 (tm-30) REVERT: E 244 ILE cc_start: 0.6837 (tp) cc_final: 0.6536 (pt) REVERT: E 249 ARG cc_start: 0.7660 (mtm110) cc_final: 0.7281 (mtp85) REVERT: E 278 TYR cc_start: 0.7531 (t80) cc_final: 0.6450 (t80) REVERT: E 289 HIS cc_start: 0.6503 (m90) cc_final: 0.6299 (m90) REVERT: E 290 GLU cc_start: 0.5787 (tp30) cc_final: 0.5190 (tm-30) REVERT: E 294 VAL cc_start: 0.8583 (m) cc_final: 0.7878 (p) REVERT: E 312 ASP cc_start: 0.7508 (t70) cc_final: 0.5307 (t70) REVERT: E 314 ARG cc_start: 0.7776 (mtt90) cc_final: 0.7121 (mtt90) REVERT: E 319 MET cc_start: 0.7007 (tpt) cc_final: 0.5204 (tpt) REVERT: E 326 ARG cc_start: 0.7411 (ttm170) cc_final: 0.6913 (mtm110) REVERT: E 379 ARG cc_start: 0.8295 (ptp-170) cc_final: 0.7894 (mtp180) REVERT: E 386 ASN cc_start: 0.7526 (t0) cc_final: 0.7035 (t0) REVERT: E 394 TRP cc_start: 0.7255 (m100) cc_final: 0.6584 (m100) REVERT: E 398 ASP cc_start: 0.8031 (t0) cc_final: 0.7718 (t0) REVERT: E 407 LYS cc_start: 0.8898 (mmmm) cc_final: 0.8551 (mtpt) REVERT: E 419 MET cc_start: 0.6272 (tpp) cc_final: 0.5674 (mtt) REVERT: E 424 PHE cc_start: 0.7286 (m-80) cc_final: 0.6712 (m-80) REVERT: E 436 LYS cc_start: 0.8418 (pptt) cc_final: 0.8129 (pptt) REVERT: N 21 TRP cc_start: 0.7784 (m100) cc_final: 0.6890 (m100) REVERT: N 22 GLU cc_start: 0.6948 (tp30) cc_final: 0.6658 (tp30) REVERT: N 24 ILE cc_start: 0.7240 (pt) cc_final: 0.6950 (pt) REVERT: N 53 GLU cc_start: 0.6409 (tm-30) cc_final: 0.6209 (tm-30) REVERT: N 57 ASN cc_start: 0.7681 (t0) cc_final: 0.7277 (p0) REVERT: N 62 ARG cc_start: 0.6373 (mtm-85) cc_final: 0.6008 (mpp80) REVERT: N 83 GLN cc_start: 0.7550 (mp-120) cc_final: 0.7222 (mm-40) REVERT: N 92 PHE cc_start: 0.7577 (p90) cc_final: 0.7049 (p90) REVERT: N 117 LEU cc_start: 0.7392 (mt) cc_final: 0.6876 (mp) REVERT: N 121 ARG cc_start: 0.7430 (mtm180) cc_final: 0.6808 (mtm-85) REVERT: N 123 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8100 (tp30) REVERT: N 133 PHE cc_start: 0.6503 (m-80) cc_final: 0.5596 (m-80) REVERT: N 134 GLN cc_start: 0.7131 (tt0) cc_final: 0.6855 (pt0) REVERT: N 154 LYS cc_start: 0.8439 (mmtt) cc_final: 0.7811 (mmtm) REVERT: N 157 GLU cc_start: 0.6136 (mt-10) cc_final: 0.5290 (mt-10) REVERT: N 161 ASP cc_start: 0.7629 (p0) cc_final: 0.7404 (p0) REVERT: N 164 MET cc_start: 0.7080 (tpp) cc_final: 0.6232 (tpp) REVERT: N 174 LYS cc_start: 0.7807 (mppt) cc_final: 0.7119 (mppt) REVERT: N 181 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7035 (mt-10) REVERT: N 204 ASN cc_start: 0.7396 (m-40) cc_final: 0.7069 (m-40) REVERT: N 216 LYS cc_start: 0.6876 (mttt) cc_final: 0.6552 (mttt) REVERT: N 224 ASP cc_start: 0.6394 (m-30) cc_final: 0.6151 (m-30) REVERT: N 233 MET cc_start: 0.7930 (mtp) cc_final: 0.7546 (mtt) REVERT: N 241 ARG cc_start: 0.7706 (ttm110) cc_final: 0.7398 (ttp-110) REVERT: N 266 PHE cc_start: 0.7462 (m-80) cc_final: 0.7032 (m-80) REVERT: N 270 PHE cc_start: 0.7738 (t80) cc_final: 0.7434 (t80) REVERT: N 276 ARG cc_start: 0.7582 (tpt90) cc_final: 0.6868 (tpt90) REVERT: N 290 THR cc_start: 0.8338 (m) cc_final: 0.7201 (p) REVERT: N 293 MET cc_start: 0.6223 (mmm) cc_final: 0.6000 (mmm) REVERT: N 329 GLN cc_start: 0.7789 (mm-40) cc_final: 0.7002 (mm-40) REVERT: N 335 ASN cc_start: 0.7368 (m110) cc_final: 0.6841 (m110) REVERT: N 336 LYS cc_start: 0.8628 (ptpt) cc_final: 0.8227 (ptpp) REVERT: N 353 VAL cc_start: 0.7984 (m) cc_final: 0.7696 (t) REVERT: N 364 SER cc_start: 0.7654 (t) cc_final: 0.7426 (p) REVERT: N 389 PHE cc_start: 0.7314 (t80) cc_final: 0.6911 (t80) REVERT: N 403 MET cc_start: 0.3780 (mtt) cc_final: 0.3518 (mtt) REVERT: N 420 SER cc_start: 0.7103 (p) cc_final: 0.6797 (t) REVERT: N 421 GLU cc_start: 0.7097 (pt0) cc_final: 0.5983 (pt0) REVERT: N 423 GLN cc_start: 0.8504 (tp40) cc_final: 0.7871 (tp40) REVERT: W 95 MET cc_start: 0.5273 (mmm) cc_final: 0.4560 (mmm) REVERT: W 101 ASP cc_start: 0.6309 (t0) cc_final: 0.5765 (t0) REVERT: W 119 ILE cc_start: 0.7081 (mt) cc_final: 0.6813 (mt) REVERT: W 122 MET cc_start: 0.2911 (mmm) cc_final: 0.2212 (mpp) REVERT: W 166 LYS cc_start: 0.7905 (tmmt) cc_final: 0.7641 (tmmt) REVERT: W 181 ASP cc_start: 0.8089 (m-30) cc_final: 0.7860 (m-30) REVERT: W 197 MET cc_start: 0.6075 (mmp) cc_final: 0.5777 (mmp) REVERT: W 206 SER cc_start: 0.7313 (m) cc_final: 0.6718 (t) REVERT: W 211 ASN cc_start: 0.5895 (m-40) cc_final: 0.5582 (m-40) REVERT: W 226 LYS cc_start: 0.6153 (mtmt) cc_final: 0.5931 (mtmt) REVERT: W 250 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7008 (mt-10) REVERT: W 265 ILE cc_start: 0.8084 (mm) cc_final: 0.7841 (mt) REVERT: W 274 TYR cc_start: 0.5062 (t80) cc_final: 0.4420 (t80) REVERT: W 280 SER cc_start: 0.7127 (t) cc_final: 0.6752 (p) REVERT: W 282 MET cc_start: 0.7881 (tpt) cc_final: 0.7413 (tpt) REVERT: F 18 ASN cc_start: 0.7708 (m-40) cc_final: 0.7259 (p0) REVERT: F 22 GLU cc_start: 0.7283 (tm-30) cc_final: 0.6961 (tp30) REVERT: F 91 GLN cc_start: 0.7406 (mm110) cc_final: 0.7120 (mp10) REVERT: F 108 ASN cc_start: 0.7192 (t0) cc_final: 0.6950 (t0) REVERT: F 139 GLN cc_start: 0.7146 (mp10) cc_final: 0.6431 (mp10) REVERT: F 177 ILE cc_start: 0.7050 (mp) cc_final: 0.6822 (mp) REVERT: F 191 TYR cc_start: 0.7977 (m-80) cc_final: 0.7619 (m-80) REVERT: F 195 LEU cc_start: 0.8583 (mt) cc_final: 0.8305 (mp) REVERT: F 217 ASP cc_start: 0.7537 (t70) cc_final: 0.7190 (t70) REVERT: F 233 LEU cc_start: 0.7753 (mp) cc_final: 0.7413 (tt) REVERT: F 250 PHE cc_start: 0.7002 (m-80) cc_final: 0.6710 (m-80) REVERT: F 265 LEU cc_start: 0.7478 (mm) cc_final: 0.7246 (mm) REVERT: F 277 THR cc_start: 0.8171 (t) cc_final: 0.7191 (p) REVERT: F 306 ASN cc_start: 0.8164 (m110) cc_final: 0.7698 (m110) REVERT: F 308 MET cc_start: 0.7580 (mmm) cc_final: 0.7347 (mmm) REVERT: F 319 MET cc_start: 0.6740 (tpt) cc_final: 0.6033 (tpt) REVERT: F 322 CYS cc_start: 0.7934 (t) cc_final: 0.7617 (t) REVERT: F 323 LEU cc_start: 0.7894 (mt) cc_final: 0.7550 (mp) REVERT: F 333 ASP cc_start: 0.8471 (p0) cc_final: 0.7951 (p0) REVERT: F 334 VAL cc_start: 0.8766 (m) cc_final: 0.8478 (t) REVERT: F 357 PHE cc_start: 0.7675 (m-80) cc_final: 0.7140 (m-80) REVERT: F 358 LYS cc_start: 0.6831 (tttp) cc_final: 0.6427 (ttmm) REVERT: F 383 MET cc_start: 0.7743 (tmm) cc_final: 0.7166 (tmm) REVERT: F 386 ASN cc_start: 0.7748 (t0) cc_final: 0.7080 (t0) REVERT: F 413 TRP cc_start: 0.7170 (m100) cc_final: 0.6956 (m100) REVERT: O 1 MET cc_start: 0.6652 (mmp) cc_final: 0.6379 (mmp) REVERT: O 24 ILE cc_start: 0.7623 (pt) cc_final: 0.7110 (mt) REVERT: O 32 PRO cc_start: 0.5233 (Cg_exo) cc_final: 0.5028 (Cg_endo) REVERT: O 42 LEU cc_start: 0.7474 (mt) cc_final: 0.6281 (tp) REVERT: O 65 LEU cc_start: 0.7987 (mp) cc_final: 0.7641 (mt) REVERT: O 125 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6951 (mt-10) REVERT: O 128 ASP cc_start: 0.5835 (t70) cc_final: 0.5486 (t0) REVERT: O 151 LEU cc_start: 0.8228 (tt) cc_final: 0.7946 (tp) REVERT: O 154 LYS cc_start: 0.7224 (tttm) cc_final: 0.6851 (mtpp) REVERT: O 164 MET cc_start: 0.7347 (tpp) cc_final: 0.6621 (tpp) REVERT: O 170 MET cc_start: 0.7591 (mmm) cc_final: 0.7386 (mmt) REVERT: O 174 LYS cc_start: 0.7991 (mppt) cc_final: 0.7771 (mppt) REVERT: O 184 ASN cc_start: 0.7964 (m-40) cc_final: 0.7468 (t0) REVERT: O 192 LEU cc_start: 0.7671 (mt) cc_final: 0.7184 (mt) REVERT: O 257 MET cc_start: 0.6496 (mmm) cc_final: 0.6228 (mmm) REVERT: O 267 MET cc_start: 0.7628 (ttp) cc_final: 0.7231 (ttp) REVERT: O 281 TYR cc_start: 0.7575 (m-80) cc_final: 0.6705 (t80) REVERT: O 288 GLU cc_start: 0.7619 (tt0) cc_final: 0.7257 (tt0) REVERT: O 289 LEU cc_start: 0.8122 (mp) cc_final: 0.7847 (mp) REVERT: O 293 MET cc_start: 0.6774 (ttm) cc_final: 0.6254 (tpp) REVERT: O 299 MET cc_start: 0.7512 (mmp) cc_final: 0.7033 (mmp) REVERT: O 303 CYS cc_start: 0.5873 (m) cc_final: 0.5176 (m) REVERT: O 327 ASP cc_start: 0.6958 (m-30) cc_final: 0.6752 (m-30) REVERT: O 350 LYS cc_start: 0.7273 (tptt) cc_final: 0.6987 (tptt) REVERT: O 367 PHE cc_start: 0.7597 (t80) cc_final: 0.7365 (t80) REVERT: O 388 MET cc_start: 0.4209 (mmt) cc_final: 0.3865 (mmt) REVERT: O 406 MET cc_start: 0.5517 (ppp) cc_final: 0.4503 (tmm) REVERT: O 421 GLU cc_start: 0.7226 (pt0) cc_final: 0.6639 (pt0) REVERT: X 105 MET cc_start: 0.5215 (ptp) cc_final: 0.4928 (ptp) REVERT: X 185 GLU cc_start: 0.6659 (mt-10) cc_final: 0.6252 (mt-10) REVERT: X 214 GLN cc_start: 0.6374 (mp10) cc_final: 0.6111 (mp10) REVERT: X 281 LYS cc_start: 0.7648 (ptpt) cc_final: 0.7219 (ptpt) REVERT: X 282 MET cc_start: 0.7715 (tpt) cc_final: 0.7410 (tpp) REVERT: G 3 GLU cc_start: 0.5014 (mp0) cc_final: 0.4346 (mp0) REVERT: G 56 ASN cc_start: 0.7143 (t0) cc_final: 0.6619 (t0) REVERT: G 80 VAL cc_start: 0.8127 (p) cc_final: 0.7794 (m) REVERT: G 108 ASN cc_start: 0.6642 (t0) cc_final: 0.5744 (t0) REVERT: G 124 VAL cc_start: 0.7977 (m) cc_final: 0.7666 (p) REVERT: G 139 GLN cc_start: 0.7682 (mm-40) cc_final: 0.7166 (mp10) REVERT: G 147 PHE cc_start: 0.8150 (m-10) cc_final: 0.7921 (m-10) REVERT: G 161 GLU cc_start: 0.7218 (tm-30) cc_final: 0.6624 (tm-30) REVERT: G 182 GLN cc_start: 0.6565 (pm20) cc_final: 0.6285 (pm20) REVERT: G 191 TYR cc_start: 0.7715 (m-10) cc_final: 0.7477 (m-10) REVERT: G 209 MET cc_start: 0.7229 (mpp) cc_final: 0.5721 (mpp) REVERT: G 211 ASP cc_start: 0.7016 (t70) cc_final: 0.6658 (t0) REVERT: G 230 TYR cc_start: 0.6843 (m-80) cc_final: 0.6395 (m-80) REVERT: G 261 PHE cc_start: 0.8366 (m-10) cc_final: 0.7873 (m-80) REVERT: G 264 ASN cc_start: 0.7850 (m-40) cc_final: 0.6980 (m-40) REVERT: G 294 VAL cc_start: 0.7981 (p) cc_final: 0.7480 (t) REVERT: G 298 THR cc_start: 0.8167 (m) cc_final: 0.7837 (p) REVERT: G 303 GLU cc_start: 0.7647 (pt0) cc_final: 0.7412 (pt0) REVERT: G 312 ASP cc_start: 0.7036 (t0) cc_final: 0.6813 (t0) REVERT: G 324 LEU cc_start: 0.8297 (mp) cc_final: 0.7859 (mp) REVERT: G 326 ARG cc_start: 0.7453 (mtm180) cc_final: 0.7075 (ttm-80) REVERT: G 381 VAL cc_start: 0.7393 (t) cc_final: 0.6945 (p) REVERT: G 382 CYS cc_start: 0.7683 (t) cc_final: 0.6584 (m) REVERT: G 383 MET cc_start: 0.7497 (tmm) cc_final: 0.6512 (tmm) REVERT: G 385 SER cc_start: 0.8091 (t) cc_final: 0.7006 (m) REVERT: G 386 ASN cc_start: 0.7587 (t0) cc_final: 0.6643 (t0) REVERT: G 398 ASP cc_start: 0.7890 (t70) cc_final: 0.7683 (t0) REVERT: G 407 LYS cc_start: 0.7706 (mmmm) cc_final: 0.6911 (mtpt) REVERT: G 429 GLU cc_start: 0.7242 (tp30) cc_final: 0.6602 (pp20) REVERT: G 430 ASP cc_start: 0.7128 (t70) cc_final: 0.6914 (t70) REVERT: P 15 GLN cc_start: 0.7949 (mm-40) cc_final: 0.7588 (tp40) REVERT: P 22 GLU cc_start: 0.7242 (tm-30) cc_final: 0.6706 (tm-30) REVERT: P 46 ARG cc_start: 0.7681 (tpp80) cc_final: 0.7333 (tpp80) REVERT: P 47 ILE cc_start: 0.8687 (tt) cc_final: 0.8482 (tt) REVERT: P 60 VAL cc_start: 0.8099 (t) cc_final: 0.7837 (p) REVERT: P 73 MET cc_start: 0.7503 (ttp) cc_final: 0.7112 (ttp) REVERT: P 74 ASP cc_start: 0.7493 (m-30) cc_final: 0.7188 (m-30) REVERT: P 83 GLN cc_start: 0.7628 (mm-40) cc_final: 0.7391 (mm-40) REVERT: P 88 ASP cc_start: 0.7075 (t0) cc_final: 0.6843 (t0) REVERT: P 170 MET cc_start: 0.7738 (ptm) cc_final: 0.7299 (ptp) REVERT: P 174 LYS cc_start: 0.7776 (mppt) cc_final: 0.7268 (mppt) REVERT: P 183 TYR cc_start: 0.7235 (m-80) cc_final: 0.6888 (m-80) REVERT: P 191 GLN cc_start: 0.7985 (mp-120) cc_final: 0.7683 (mp10) REVERT: P 208 TYR cc_start: 0.6964 (m-80) cc_final: 0.6574 (m-80) REVERT: P 280 GLN cc_start: 0.8172 (mt0) cc_final: 0.7958 (mm-40) REVERT: P 292 GLN cc_start: 0.8121 (tm-30) cc_final: 0.7648 (tm-30) REVERT: P 296 SER cc_start: 0.8397 (m) cc_final: 0.8079 (t) REVERT: P 323 MET cc_start: 0.7815 (mmm) cc_final: 0.6792 (tpp) REVERT: P 327 ASP cc_start: 0.7645 (m-30) cc_final: 0.7141 (m-30) REVERT: P 330 MET cc_start: 0.7070 (mmp) cc_final: 0.6768 (mmp) REVERT: P 331 LEU cc_start: 0.7661 (tp) cc_final: 0.7412 (tp) REVERT: P 337 ASN cc_start: 0.8206 (m110) cc_final: 0.7935 (m110) REVERT: P 363 MET cc_start: 0.7922 (mpp) cc_final: 0.7612 (mpp) REVERT: P 379 LYS cc_start: 0.7442 (ttmt) cc_final: 0.7024 (ttpp) REVERT: P 385 PHE cc_start: 0.8082 (t80) cc_final: 0.7682 (t80) REVERT: P 390 ARG cc_start: 0.7544 (ttt-90) cc_final: 0.7342 (ttt-90) REVERT: P 406 MET cc_start: 0.6404 (ptm) cc_final: 0.6035 (ptm) REVERT: P 410 GLU cc_start: 0.7357 (mt-10) cc_final: 0.6954 (mt-10) REVERT: P 412 GLU cc_start: 0.7729 (tm-30) cc_final: 0.7140 (tm-30) REVERT: P 418 LEU cc_start: 0.7951 (tp) cc_final: 0.7731 (tp) REVERT: Z 9 ILE cc_start: 0.7037 (mp) cc_final: 0.6832 (mp) REVERT: Z 127 GLU cc_start: 0.5500 (mp0) cc_final: 0.5167 (mp0) REVERT: Z 154 SER cc_start: 0.7822 (t) cc_final: 0.7582 (t) REVERT: Z 166 LYS cc_start: 0.7311 (tmmt) cc_final: 0.5930 (mttp) REVERT: Z 180 MET cc_start: 0.6317 (mpp) cc_final: 0.5691 (mpp) REVERT: Z 185 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7310 (mt-10) REVERT: Z 215 GLU cc_start: 0.4855 (pt0) cc_final: 0.3591 (mp0) REVERT: Z 220 GLU cc_start: 0.8154 (tp30) cc_final: 0.7623 (tp30) REVERT: Z 256 LYS cc_start: 0.6351 (mmmm) cc_final: 0.6134 (mmmm) REVERT: Z 261 LEU cc_start: 0.6847 (tp) cc_final: 0.6548 (tp) REVERT: Z 265 ILE cc_start: 0.7863 (mm) cc_final: 0.7493 (tp) REVERT: Z 282 MET cc_start: 0.8034 (tpt) cc_final: 0.7618 (tpt) REVERT: Z 311 GLU cc_start: 0.8174 (mp0) cc_final: 0.7687 (mp0) REVERT: H 99 ILE cc_start: 0.8281 (mm) cc_final: 0.7854 (tp) REVERT: H 108 ASN cc_start: 0.7277 (t0) cc_final: 0.6672 (t0) REVERT: H 133 ASP cc_start: 0.6875 (m-30) cc_final: 0.6443 (m-30) REVERT: H 158 LEU cc_start: 0.6903 (mm) cc_final: 0.6612 (mm) REVERT: H 189 GLU cc_start: 0.7087 (pm20) cc_final: 0.6849 (pm20) REVERT: H 208 PHE cc_start: 0.7746 (m-80) cc_final: 0.7389 (m-80) REVERT: H 235 ARG cc_start: 0.6846 (mpp80) cc_final: 0.6156 (mpp80) REVERT: H 240 ILE cc_start: 0.6734 (mt) cc_final: 0.6454 (mp) REVERT: H 245 THR cc_start: 0.6633 (t) cc_final: 0.6332 (p) REVERT: H 264 ASN cc_start: 0.7960 (m-40) cc_final: 0.7644 (m110) REVERT: H 278 TYR cc_start: 0.7164 (t80) cc_final: 0.6496 (t80) REVERT: H 314 ARG cc_start: 0.7672 (mtt90) cc_final: 0.6892 (mtt90) REVERT: H 319 MET cc_start: 0.5502 (tpt) cc_final: 0.4733 (tpt) REVERT: H 344 LYS cc_start: 0.8406 (ttmt) cc_final: 0.8018 (ptmm) REVERT: H 350 VAL cc_start: 0.8617 (t) cc_final: 0.8243 (m) REVERT: H 358 LYS cc_start: 0.8048 (tttp) cc_final: 0.7743 (mmtt) REVERT: H 359 VAL cc_start: 0.8482 (p) cc_final: 0.8189 (m) REVERT: H 381 VAL cc_start: 0.7912 (t) cc_final: 0.7675 (m) REVERT: H 382 CYS cc_start: 0.7209 (t) cc_final: 0.6937 (t) REVERT: H 390 ILE cc_start: 0.8461 (mp) cc_final: 0.8105 (tp) REVERT: H 398 ASP cc_start: 0.8130 (t0) cc_final: 0.7606 (t70) REVERT: H 414 TYR cc_start: 0.7855 (m-80) cc_final: 0.7610 (m-80) REVERT: H 419 MET cc_start: 0.6785 (mmt) cc_final: 0.6227 (mmm) REVERT: H 431 MET cc_start: 0.7100 (tpp) cc_final: 0.6516 (tpp) REVERT: R 6 HIS cc_start: 0.7044 (t70) cc_final: 0.6249 (t70) REVERT: R 36 TYR cc_start: 0.7880 (t80) cc_final: 0.7617 (t80) REVERT: R 45 GLU cc_start: 0.6556 (tp30) cc_final: 0.6109 (tp30) REVERT: R 46 ARG cc_start: 0.8292 (mmm-85) cc_final: 0.7774 (mmm-85) REVERT: R 48 ASN cc_start: 0.7501 (p0) cc_final: 0.5822 (t0) REVERT: R 83 GLN cc_start: 0.7821 (mp-120) cc_final: 0.7223 (mm-40) REVERT: R 133 PHE cc_start: 0.6501 (m-80) cc_final: 0.5456 (m-80) REVERT: R 164 MET cc_start: 0.7359 (mmm) cc_final: 0.6767 (mmm) REVERT: R 165 ASN cc_start: 0.7672 (t0) cc_final: 0.7179 (t0) REVERT: R 194 GLU cc_start: 0.7023 (mp0) cc_final: 0.6459 (mp0) REVERT: R 195 ASN cc_start: 0.6996 (m-40) cc_final: 0.6684 (m-40) REVERT: R 222 TYR cc_start: 0.7225 (m-80) cc_final: 0.6924 (m-10) REVERT: R 233 MET cc_start: 0.7605 (mtp) cc_final: 0.7113 (mtm) REVERT: R 241 ARG cc_start: 0.7419 (ttm110) cc_final: 0.6966 (ttm110) REVERT: R 242 PHE cc_start: 0.8023 (m-80) cc_final: 0.7587 (m-10) REVERT: R 245 GLN cc_start: 0.7197 (mt0) cc_final: 0.6738 (mp10) REVERT: R 257 MET cc_start: 0.7616 (tpp) cc_final: 0.6978 (tpp) REVERT: R 267 MET cc_start: 0.7518 (ttp) cc_final: 0.6970 (ttp) REVERT: R 276 ARG cc_start: 0.7578 (tmt-80) cc_final: 0.7283 (tmt-80) REVERT: R 288 GLU cc_start: 0.6876 (tt0) cc_final: 0.6459 (tt0) REVERT: R 290 THR cc_start: 0.8210 (m) cc_final: 0.7859 (p) REVERT: R 295 ASP cc_start: 0.7502 (t70) cc_final: 0.7207 (t70) REVERT: R 300 MET cc_start: 0.7785 (mtm) cc_final: 0.7540 (mtm) REVERT: R 329 GLN cc_start: 0.7870 (mm-40) cc_final: 0.7637 (mm-40) REVERT: R 330 MET cc_start: 0.7216 (mmp) cc_final: 0.6884 (mmp) REVERT: R 349 VAL cc_start: 0.7800 (p) cc_final: 0.7515 (p) REVERT: R 392 LYS cc_start: 0.7286 (mtmm) cc_final: 0.7009 (mtmm) REVERT: a 9 ILE cc_start: 0.6880 (mt) cc_final: 0.6611 (mt) REVERT: a 59 GLU cc_start: 0.6228 (pm20) cc_final: 0.5862 (pm20) REVERT: a 95 MET cc_start: 0.4463 (tpt) cc_final: 0.4180 (tpt) REVERT: a 166 LYS cc_start: 0.7567 (tmmt) cc_final: 0.6958 (tmmt) REVERT: a 206 SER cc_start: 0.7486 (m) cc_final: 0.7173 (t) REVERT: a 253 ASN cc_start: 0.6819 (p0) cc_final: 0.6106 (m-40) REVERT: a 281 LYS cc_start: 0.7788 (ptpt) cc_final: 0.7280 (ptpt) REVERT: a 282 MET cc_start: 0.7974 (tpt) cc_final: 0.7248 (tpt) REVERT: a 286 LEU cc_start: 0.7654 (mm) cc_final: 0.7334 (mm) outliers start: 3 outliers final: 0 residues processed: 3024 average time/residue: 0.7980 time to fit residues: 4056.7192 Evaluate side-chains 2856 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2856 time to evaluate : 6.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 339 optimal weight: 8.9990 chunk 908 optimal weight: 20.0000 chunk 199 optimal weight: 2.9990 chunk 592 optimal weight: 5.9990 chunk 249 optimal weight: 0.0870 chunk 1010 optimal weight: 2.9990 chunk 838 optimal weight: 0.8980 chunk 467 optimal weight: 0.9990 chunk 83 optimal weight: 1.9990 chunk 334 optimal weight: 3.9990 chunk 530 optimal weight: 0.5980 overall best weight: 0.9162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 14 ASN ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 426 GLN ** Y 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 289 HIS ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 ASN A 348 GLN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 93 HIS S 255 ASN ** B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 131 GLN T 214 GLN ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 308 ASN ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 307 HIS ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 337 ASN U 156 HIS U 214 GLN ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 272 HIS ** M 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 131 GLN ** V 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 ASN ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 99 ASN ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 190 HIS ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 307 HIS W 8 ASN W 191 HIS W 253 ASN ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 245 GLN ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 198 HIS G 348 GLN ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 423 GLN ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 239 GLN ** H 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 134 GLN R 184 ASN R 256 ASN ** R 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 255 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6444 moved from start: 0.4940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.067 85851 Z= 0.161 Angle : 0.551 9.586 116424 Z= 0.279 Chirality : 0.043 0.277 12816 Planarity : 0.004 0.066 15075 Dihedral : 10.474 177.220 12231 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -0.85 (0.08), residues: 10530 helix: 0.13 (0.08), residues: 4239 sheet: -0.46 (0.13), residues: 1728 loop : -1.19 (0.09), residues: 4563 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP E 352 HIS 0.015 0.001 HIS D 113 PHE 0.027 0.001 PHE F 175 TYR 0.041 0.001 TYR X 120 ARG 0.007 0.000 ARG L 121 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3056 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3056 time to evaluate : 7.047 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: I 3 GLU cc_start: 0.5353 (mp0) cc_final: 0.4977 (mp0) REVERT: I 24 TYR cc_start: 0.7056 (m-10) cc_final: 0.6370 (m-10) REVERT: I 31 GLN cc_start: 0.6539 (mt0) cc_final: 0.6136 (mt0) REVERT: I 53 ASP cc_start: 0.7593 (m-30) cc_final: 0.7386 (m-30) REVERT: I 56 ASN cc_start: 0.7509 (t0) cc_final: 0.6855 (t0) REVERT: I 61 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7012 (tm-30) REVERT: I 80 VAL cc_start: 0.8125 (p) cc_final: 0.7786 (m) REVERT: I 91 GLN cc_start: 0.7511 (mp10) cc_final: 0.7260 (mp10) REVERT: I 108 ASN cc_start: 0.7083 (t0) cc_final: 0.6544 (t0) REVERT: I 138 LEU cc_start: 0.7223 (tp) cc_final: 0.6951 (tp) REVERT: I 139 GLN cc_start: 0.7406 (mm-40) cc_final: 0.7036 (mp10) REVERT: I 161 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6845 (tm-30) REVERT: I 166 ASP cc_start: 0.7555 (t70) cc_final: 0.7265 (t70) REVERT: I 167 TYR cc_start: 0.7869 (m-10) cc_final: 0.7652 (m-10) REVERT: I 189 GLU cc_start: 0.6956 (pm20) cc_final: 0.6331 (pm20) REVERT: I 202 GLU cc_start: 0.6813 (pm20) cc_final: 0.6369 (pm20) REVERT: I 211 ASP cc_start: 0.6797 (t70) cc_final: 0.6351 (t0) REVERT: I 223 LEU cc_start: 0.7280 (tp) cc_final: 0.6911 (tp) REVERT: I 227 ARG cc_start: 0.6326 (mmt90) cc_final: 0.5948 (mmt90) REVERT: I 236 LEU cc_start: 0.7679 (tt) cc_final: 0.7450 (tt) REVERT: I 261 PHE cc_start: 0.8057 (m-80) cc_final: 0.7578 (m-10) REVERT: I 278 TYR cc_start: 0.8048 (t80) cc_final: 0.7757 (t80) REVERT: I 302 PHE cc_start: 0.7028 (m-80) cc_final: 0.6761 (m-80) REVERT: I 308 MET cc_start: 0.7646 (mmm) cc_final: 0.7172 (mtp) REVERT: I 312 ASP cc_start: 0.7213 (t70) cc_final: 0.6635 (t70) REVERT: I 323 LEU cc_start: 0.7925 (mp) cc_final: 0.7658 (mp) REVERT: I 324 LEU cc_start: 0.8424 (mp) cc_final: 0.8110 (mp) REVERT: I 342 LYS cc_start: 0.7196 (mtmm) cc_final: 0.6838 (mtmm) REVERT: I 383 MET cc_start: 0.6685 (tmm) cc_final: 0.6103 (tmm) REVERT: I 386 ASN cc_start: 0.7918 (t0) cc_final: 0.7314 (t0) REVERT: I 394 TRP cc_start: 0.7300 (m100) cc_final: 0.6917 (m100) REVERT: I 401 PHE cc_start: 0.7243 (t80) cc_final: 0.6851 (t80) REVERT: I 419 MET cc_start: 0.5477 (tpt) cc_final: 0.4431 (mmp) REVERT: I 420 GLU cc_start: 0.7944 (pt0) cc_final: 0.7024 (pt0) REVERT: I 423 GLU cc_start: 0.7415 (pm20) cc_final: 0.7110 (pm20) REVERT: Q 21 TRP cc_start: 0.7727 (m100) cc_final: 0.7056 (m100) REVERT: Q 22 GLU cc_start: 0.7247 (tm-30) cc_final: 0.6918 (tm-30) REVERT: Q 31 ASP cc_start: 0.7998 (t0) cc_final: 0.7718 (t0) REVERT: Q 47 ILE cc_start: 0.8712 (tt) cc_final: 0.8449 (tt) REVERT: Q 48 ASN cc_start: 0.8167 (p0) cc_final: 0.7815 (p0) REVERT: Q 53 GLU cc_start: 0.5755 (tm-30) cc_final: 0.5415 (tm-30) REVERT: Q 62 ARG cc_start: 0.7908 (ptp-110) cc_final: 0.7628 (ptp-110) REVERT: Q 73 MET cc_start: 0.7060 (mmm) cc_final: 0.6795 (mmm) REVERT: Q 74 ASP cc_start: 0.7068 (m-30) cc_final: 0.6730 (m-30) REVERT: Q 88 ASP cc_start: 0.6630 (t70) cc_final: 0.6218 (t70) REVERT: Q 92 PHE cc_start: 0.7707 (p90) cc_final: 0.7474 (p90) REVERT: Q 150 LEU cc_start: 0.8706 (tp) cc_final: 0.8459 (tp) REVERT: Q 154 LYS cc_start: 0.8050 (mmtt) cc_final: 0.6981 (mmmm) REVERT: Q 161 ASP cc_start: 0.7368 (p0) cc_final: 0.6766 (p0) REVERT: Q 164 MET cc_start: 0.7476 (tpp) cc_final: 0.7250 (tpp) REVERT: Q 165 ASN cc_start: 0.6975 (t0) cc_final: 0.6542 (t0) REVERT: Q 174 LYS cc_start: 0.7687 (mppt) cc_final: 0.7212 (mppt) REVERT: Q 181 GLU cc_start: 0.7432 (mt-10) cc_final: 0.6890 (mt-10) REVERT: Q 191 GLN cc_start: 0.7770 (mp-120) cc_final: 0.7544 (mp-120) REVERT: Q 192 LEU cc_start: 0.8381 (mt) cc_final: 0.7997 (mt) REVERT: Q 210 ILE cc_start: 0.7268 (mm) cc_final: 0.6990 (mm) REVERT: Q 216 LYS cc_start: 0.5541 (mtmm) cc_final: 0.5197 (mtmm) REVERT: Q 247 ASN cc_start: 0.6402 (m-40) cc_final: 0.6049 (m-40) REVERT: Q 256 ASN cc_start: 0.8272 (m-40) cc_final: 0.7876 (m-40) REVERT: Q 257 MET cc_start: 0.6580 (mmm) cc_final: 0.6247 (mmm) REVERT: Q 267 MET cc_start: 0.7415 (ttp) cc_final: 0.7098 (ttp) REVERT: Q 307 HIS cc_start: 0.7807 (m-70) cc_final: 0.7545 (m-70) REVERT: Q 323 MET cc_start: 0.7725 (ttt) cc_final: 0.6571 (ttp) REVERT: Q 327 ASP cc_start: 0.7342 (m-30) cc_final: 0.6524 (m-30) REVERT: Q 330 MET cc_start: 0.7071 (tpp) cc_final: 0.6513 (tpp) REVERT: Q 337 ASN cc_start: 0.8280 (m110) cc_final: 0.8043 (m-40) REVERT: Q 384 GLN cc_start: 0.7114 (mt0) cc_final: 0.6802 (mt0) REVERT: Q 396 HIS cc_start: 0.7450 (p-80) cc_final: 0.7237 (p90) REVERT: Q 404 ASP cc_start: 0.7980 (t70) cc_final: 0.7576 (t70) REVERT: Q 407 GLU cc_start: 0.6523 (mt-10) cc_final: 0.6176 (mt-10) REVERT: Q 412 GLU cc_start: 0.7356 (tm-30) cc_final: 0.6975 (tm-30) REVERT: Q 417 ASP cc_start: 0.7406 (m-30) cc_final: 0.7023 (m-30) REVERT: Y 12 MET cc_start: 0.4391 (mtt) cc_final: 0.4184 (mtt) REVERT: Y 20 GLU cc_start: 0.6324 (tm-30) cc_final: 0.6086 (tm-30) REVERT: Y 60 GLN cc_start: 0.7131 (mt0) cc_final: 0.6879 (tp40) REVERT: Y 82 PHE cc_start: 0.6475 (p90) cc_final: 0.6212 (p90) REVERT: Y 95 MET cc_start: 0.5952 (mmp) cc_final: 0.5459 (mmt) REVERT: Y 98 LYS cc_start: 0.6727 (tttm) cc_final: 0.6395 (tttm) REVERT: Y 141 LYS cc_start: 0.6910 (mmmm) cc_final: 0.6697 (mmmm) REVERT: Y 154 SER cc_start: 0.7757 (t) cc_final: 0.7151 (p) REVERT: Y 185 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7551 (mt-10) REVERT: Y 197 MET cc_start: 0.7688 (mmm) cc_final: 0.7289 (mmm) REVERT: Y 205 HIS cc_start: 0.5864 (m-70) cc_final: 0.5464 (m-70) REVERT: Y 215 GLU cc_start: 0.6537 (tp30) cc_final: 0.6009 (tp30) REVERT: Y 256 LYS cc_start: 0.6837 (tptp) cc_final: 0.6479 (mmmm) REVERT: Y 311 GLU cc_start: 0.7665 (pm20) cc_final: 0.7441 (mp0) REVERT: A 16 ILE cc_start: 0.7804 (tp) cc_final: 0.7585 (pt) REVERT: A 55 PHE cc_start: 0.7844 (p90) cc_final: 0.7147 (p90) REVERT: A 83 GLU cc_start: 0.7433 (tm-30) cc_final: 0.6786 (tm-30) REVERT: A 91 GLN cc_start: 0.6615 (mm110) cc_final: 0.5929 (mm110) REVERT: A 103 GLU cc_start: 0.7680 (pp20) cc_final: 0.7454 (pp20) REVERT: A 108 ASN cc_start: 0.7272 (t0) cc_final: 0.6844 (t0) REVERT: A 118 LYS cc_start: 0.7190 (ttmm) cc_final: 0.6712 (ttmm) REVERT: A 175 PHE cc_start: 0.7342 (m-80) cc_final: 0.6538 (m-80) REVERT: A 182 GLN cc_start: 0.6590 (pm20) cc_final: 0.6361 (pm20) REVERT: A 189 GLU cc_start: 0.6604 (pm20) cc_final: 0.6309 (pm20) REVERT: A 194 ILE cc_start: 0.8501 (tt) cc_final: 0.8280 (tt) REVERT: A 198 HIS cc_start: 0.6551 (t70) cc_final: 0.6027 (t70) REVERT: A 211 ASP cc_start: 0.7236 (t0) cc_final: 0.6699 (t0) REVERT: A 230 TYR cc_start: 0.6350 (m-80) cc_final: 0.5344 (m-80) REVERT: A 308 MET cc_start: 0.7525 (mmm) cc_final: 0.6835 (mmm) REVERT: A 312 ASP cc_start: 0.6969 (t70) cc_final: 0.5956 (t0) REVERT: A 314 ARG cc_start: 0.7692 (mtt90) cc_final: 0.7182 (mtt90) REVERT: A 319 MET cc_start: 0.6913 (tpt) cc_final: 0.6275 (tpt) REVERT: A 344 LYS cc_start: 0.8232 (ttmt) cc_final: 0.7788 (mmtp) REVERT: A 384 LEU cc_start: 0.7397 (mm) cc_final: 0.7181 (mm) REVERT: A 385 SER cc_start: 0.7265 (p) cc_final: 0.7040 (p) REVERT: A 386 ASN cc_start: 0.7419 (t0) cc_final: 0.7098 (t0) REVERT: A 390 ILE cc_start: 0.8370 (mm) cc_final: 0.8012 (tt) REVERT: A 419 MET cc_start: 0.6285 (mmm) cc_final: 0.5794 (mmp) REVERT: A 430 ASP cc_start: 0.7133 (t70) cc_final: 0.6746 (t70) REVERT: A 431 MET cc_start: 0.7707 (mmp) cc_final: 0.7345 (mmp) REVERT: J 6 HIS cc_start: 0.7695 (t70) cc_final: 0.6888 (t70) REVERT: J 22 GLU cc_start: 0.6832 (tm-30) cc_final: 0.6322 (tm-30) REVERT: J 48 ASN cc_start: 0.6888 (p0) cc_final: 0.6584 (p0) REVERT: J 88 ASP cc_start: 0.7737 (t0) cc_final: 0.7504 (t0) REVERT: J 100 ASN cc_start: 0.6638 (t0) cc_final: 0.6216 (t0) REVERT: J 134 GLN cc_start: 0.7077 (tt0) cc_final: 0.6440 (pt0) REVERT: J 167 PHE cc_start: 0.7268 (m-80) cc_final: 0.6941 (m-80) REVERT: J 174 LYS cc_start: 0.7638 (mppt) cc_final: 0.6968 (mppt) REVERT: J 181 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7044 (mt-10) REVERT: J 184 ASN cc_start: 0.7839 (m-40) cc_final: 0.7556 (m-40) REVERT: J 187 LEU cc_start: 0.8026 (mt) cc_final: 0.7797 (mm) REVERT: J 195 ASN cc_start: 0.7374 (m-40) cc_final: 0.6934 (m110) REVERT: J 204 ASN cc_start: 0.8030 (m110) cc_final: 0.7634 (m110) REVERT: J 266 PHE cc_start: 0.7308 (m-80) cc_final: 0.6705 (m-10) REVERT: J 267 MET cc_start: 0.7173 (ttp) cc_final: 0.6709 (ttp) REVERT: J 270 PHE cc_start: 0.8087 (t80) cc_final: 0.7829 (t80) REVERT: J 273 LEU cc_start: 0.7518 (mt) cc_final: 0.7300 (mt) REVERT: J 276 ARG cc_start: 0.7312 (tpt90) cc_final: 0.6751 (tpt90) REVERT: J 290 THR cc_start: 0.8052 (m) cc_final: 0.6413 (p) REVERT: J 293 MET cc_start: 0.7024 (ttt) cc_final: 0.6709 (ttt) REVERT: J 300 MET cc_start: 0.7738 (mmm) cc_final: 0.7404 (mtt) REVERT: J 318 ARG cc_start: 0.6566 (ttm170) cc_final: 0.5711 (mtm-85) REVERT: J 323 MET cc_start: 0.7439 (mmm) cc_final: 0.6948 (tpp) REVERT: J 328 GLU cc_start: 0.6983 (mp0) cc_final: 0.6413 (mp0) REVERT: J 329 GLN cc_start: 0.7709 (mm-40) cc_final: 0.6548 (mt0) REVERT: J 330 MET cc_start: 0.6921 (mmp) cc_final: 0.6521 (mmp) REVERT: J 332 ASN cc_start: 0.8011 (m-40) cc_final: 0.7631 (m-40) REVERT: J 337 ASN cc_start: 0.7824 (m-40) cc_final: 0.7513 (t0) REVERT: J 407 GLU cc_start: 0.7351 (mt-10) cc_final: 0.5991 (mt-10) REVERT: J 421 GLU cc_start: 0.7695 (pt0) cc_final: 0.6825 (pt0) REVERT: J 423 GLN cc_start: 0.8236 (tp-100) cc_final: 0.7520 (tp-100) REVERT: S 9 ILE cc_start: 0.7205 (mt) cc_final: 0.6807 (mt) REVERT: S 82 PHE cc_start: 0.6766 (p90) cc_final: 0.6060 (p90) REVERT: S 108 ILE cc_start: 0.7877 (mt) cc_final: 0.7646 (mt) REVERT: S 116 PHE cc_start: 0.6111 (m-80) cc_final: 0.5759 (m-80) REVERT: S 119 ILE cc_start: 0.7724 (mt) cc_final: 0.7485 (pt) REVERT: S 122 MET cc_start: 0.4260 (mmm) cc_final: 0.3971 (mmm) REVERT: S 166 LYS cc_start: 0.7775 (tmmt) cc_final: 0.7296 (tmmt) REVERT: S 181 ASP cc_start: 0.7975 (m-30) cc_final: 0.7681 (m-30) REVERT: S 197 MET cc_start: 0.6327 (mmm) cc_final: 0.6071 (mmm) REVERT: S 206 SER cc_start: 0.7062 (m) cc_final: 0.6437 (t) REVERT: S 253 ASN cc_start: 0.6493 (p0) cc_final: 0.6106 (m-40) REVERT: S 265 ILE cc_start: 0.7794 (mm) cc_final: 0.7519 (mt) REVERT: S 282 MET cc_start: 0.8139 (tpt) cc_final: 0.7227 (tpt) REVERT: S 286 LEU cc_start: 0.7951 (mm) cc_final: 0.7445 (mm) REVERT: B 20 CYS cc_start: 0.8096 (t) cc_final: 0.7670 (t) REVERT: B 36 MET cc_start: 0.6288 (mpp) cc_final: 0.5931 (mpp) REVERT: B 85 ARG cc_start: 0.7866 (mtt180) cc_final: 0.7373 (ttm170) REVERT: B 91 GLN cc_start: 0.7991 (mm110) cc_final: 0.7495 (mp10) REVERT: B 96 GLU cc_start: 0.6734 (tt0) cc_final: 0.6364 (tt0) REVERT: B 121 ILE cc_start: 0.8535 (pt) cc_final: 0.8035 (pt) REVERT: B 144 PHE cc_start: 0.7636 (m-80) cc_final: 0.7308 (m-10) REVERT: B 162 ARG cc_start: 0.8032 (mtp180) cc_final: 0.7456 (mmm-85) REVERT: B 166 ASP cc_start: 0.8041 (t70) cc_final: 0.7668 (t70) REVERT: B 177 ILE cc_start: 0.7023 (mm) cc_final: 0.6603 (mm) REVERT: B 192 ASN cc_start: 0.8025 (m-40) cc_final: 0.7683 (m-40) REVERT: B 195 LEU cc_start: 0.8483 (mt) cc_final: 0.8219 (mp) REVERT: B 202 GLU cc_start: 0.5877 (pm20) cc_final: 0.5657 (pm20) REVERT: B 209 MET cc_start: 0.7153 (mmm) cc_final: 0.6427 (mmm) REVERT: B 213 GLU cc_start: 0.6564 (pt0) cc_final: 0.6285 (pt0) REVERT: B 217 ASP cc_start: 0.7748 (t0) cc_final: 0.7410 (t0) REVERT: B 230 TYR cc_start: 0.7433 (m-10) cc_final: 0.7000 (m-10) REVERT: B 235 ARG cc_start: 0.7118 (mtt-85) cc_final: 0.6875 (mmt-90) REVERT: B 240 ILE cc_start: 0.6936 (tt) cc_final: 0.6493 (pt) REVERT: B 261 PHE cc_start: 0.7650 (m-10) cc_final: 0.7409 (m-10) REVERT: B 271 ILE cc_start: 0.7505 (tt) cc_final: 0.7281 (tt) REVERT: B 273 PHE cc_start: 0.7956 (m-80) cc_final: 0.7685 (m-80) REVERT: B 277 THR cc_start: 0.8116 (t) cc_final: 0.7485 (p) REVERT: B 306 ASN cc_start: 0.8270 (m-40) cc_final: 0.7499 (m110) REVERT: B 323 LEU cc_start: 0.8443 (mp) cc_final: 0.8223 (mp) REVERT: B 383 MET cc_start: 0.7332 (tmm) cc_final: 0.6957 (tmm) REVERT: B 386 ASN cc_start: 0.7299 (t0) cc_final: 0.6681 (t0) REVERT: B 436 LYS cc_start: 0.7509 (tmmt) cc_final: 0.7241 (tmmt) REVERT: K 11 GLN cc_start: 0.5209 (pt0) cc_final: 0.4671 (tt0) REVERT: K 15 GLN cc_start: 0.7941 (mm-40) cc_final: 0.7737 (mm-40) REVERT: K 21 TRP cc_start: 0.7787 (m100) cc_final: 0.7574 (m100) REVERT: K 24 ILE cc_start: 0.8150 (pt) cc_final: 0.7346 (mm) REVERT: K 36 TYR cc_start: 0.7391 (t80) cc_final: 0.7137 (t80) REVERT: K 42 LEU cc_start: 0.8017 (mt) cc_final: 0.7611 (tp) REVERT: K 45 GLU cc_start: 0.6440 (tp30) cc_final: 0.6196 (tp30) REVERT: K 47 ILE cc_start: 0.7623 (tt) cc_final: 0.7305 (tt) REVERT: K 49 VAL cc_start: 0.6709 (p) cc_final: 0.6496 (m) REVERT: K 59 TYR cc_start: 0.7102 (m-80) cc_final: 0.6546 (m-80) REVERT: K 65 LEU cc_start: 0.7353 (mp) cc_final: 0.7152 (mt) REVERT: K 73 MET cc_start: 0.7859 (mmt) cc_final: 0.7270 (mmt) REVERT: K 74 ASP cc_start: 0.6757 (m-30) cc_final: 0.6338 (m-30) REVERT: K 83 GLN cc_start: 0.7024 (mm-40) cc_final: 0.6758 (mm-40) REVERT: K 92 PHE cc_start: 0.7536 (p90) cc_final: 0.6875 (p90) REVERT: K 113 VAL cc_start: 0.7555 (p) cc_final: 0.7071 (m) REVERT: K 128 ASP cc_start: 0.6118 (t70) cc_final: 0.5791 (t70) REVERT: K 151 LEU cc_start: 0.8032 (tt) cc_final: 0.7815 (tt) REVERT: K 161 ASP cc_start: 0.7799 (m-30) cc_final: 0.7569 (m-30) REVERT: K 167 PHE cc_start: 0.7024 (m-80) cc_final: 0.6472 (m-80) REVERT: K 184 ASN cc_start: 0.8368 (m-40) cc_final: 0.7834 (t0) REVERT: K 192 LEU cc_start: 0.7674 (mt) cc_final: 0.6969 (mt) REVERT: K 245 GLN cc_start: 0.7785 (mt0) cc_final: 0.7418 (mt0) REVERT: K 257 MET cc_start: 0.6719 (mtt) cc_final: 0.6191 (mtt) REVERT: K 264 HIS cc_start: 0.7281 (p-80) cc_final: 0.6793 (p-80) REVERT: K 276 ARG cc_start: 0.7131 (tpt90) cc_final: 0.6818 (tpt90) REVERT: K 300 MET cc_start: 0.8161 (mmm) cc_final: 0.7715 (tpp) REVERT: K 323 MET cc_start: 0.7389 (mmm) cc_final: 0.6570 (tmm) REVERT: K 329 GLN cc_start: 0.7328 (mm-40) cc_final: 0.6863 (mm-40) REVERT: K 330 MET cc_start: 0.6767 (mmp) cc_final: 0.6399 (mmp) REVERT: K 355 ASP cc_start: 0.7751 (m-30) cc_final: 0.7549 (m-30) REVERT: K 376 GLU cc_start: 0.7088 (mp0) cc_final: 0.6863 (mp0) REVERT: K 385 PHE cc_start: 0.7834 (t80) cc_final: 0.7371 (t80) REVERT: K 390 ARG cc_start: 0.7673 (tmt170) cc_final: 0.6964 (ttp80) REVERT: K 403 MET cc_start: 0.7574 (mmm) cc_final: 0.7285 (mmt) REVERT: K 406 MET cc_start: 0.6769 (ptm) cc_final: 0.6168 (ppp) REVERT: K 407 GLU cc_start: 0.7657 (mt-10) cc_final: 0.6851 (mt-10) REVERT: T 59 GLU cc_start: 0.7470 (mt-10) cc_final: 0.6991 (mm-30) REVERT: T 77 TYR cc_start: 0.6884 (m-80) cc_final: 0.6584 (m-80) REVERT: T 120 TYR cc_start: 0.6006 (m-10) cc_final: 0.5454 (m-80) REVERT: T 147 ASP cc_start: 0.7366 (t0) cc_final: 0.6558 (t0) REVERT: T 180 MET cc_start: 0.6123 (mpp) cc_final: 0.5848 (mpp) REVERT: T 282 MET cc_start: 0.7908 (tpt) cc_final: 0.7498 (tpt) REVERT: T 284 ARG cc_start: 0.7374 (mmm160) cc_final: 0.7026 (mmm-85) REVERT: T 307 TYR cc_start: 0.6714 (t80) cc_final: 0.5907 (t80) REVERT: T 311 GLU cc_start: 0.7734 (pm20) cc_final: 0.7149 (pm20) REVERT: T 312 THR cc_start: 0.6094 (m) cc_final: 0.5744 (p) REVERT: C 56 ASN cc_start: 0.7673 (t0) cc_final: 0.7398 (t0) REVERT: C 81 ILE cc_start: 0.7731 (mm) cc_final: 0.7513 (mm) REVERT: C 91 GLN cc_start: 0.8213 (mp10) cc_final: 0.7919 (mp10) REVERT: C 96 GLU cc_start: 0.6858 (tt0) cc_final: 0.6188 (tp30) REVERT: C 107 ASN cc_start: 0.6926 (m-40) cc_final: 0.6166 (m110) REVERT: C 108 ASN cc_start: 0.7407 (t0) cc_final: 0.7200 (t0) REVERT: C 113 HIS cc_start: 0.7676 (t-90) cc_final: 0.7247 (t70) REVERT: C 161 GLU cc_start: 0.7508 (tm-30) cc_final: 0.6899 (tm-30) REVERT: C 163 LEU cc_start: 0.7443 (tp) cc_final: 0.7189 (tp) REVERT: C 191 TYR cc_start: 0.7861 (m-80) cc_final: 0.7113 (m-80) REVERT: C 195 LEU cc_start: 0.8290 (mm) cc_final: 0.7992 (mm) REVERT: C 209 MET cc_start: 0.7157 (mmm) cc_final: 0.6881 (mmm) REVERT: C 260 GLU cc_start: 0.7571 (mp0) cc_final: 0.7283 (mp0) REVERT: C 265 LEU cc_start: 0.7400 (mt) cc_final: 0.7078 (mm) REVERT: C 277 THR cc_start: 0.8323 (t) cc_final: 0.7740 (p) REVERT: C 326 ARG cc_start: 0.7918 (mmm-85) cc_final: 0.7471 (mtt-85) REVERT: C 333 ASP cc_start: 0.8444 (p0) cc_final: 0.8011 (p0) REVERT: C 350 VAL cc_start: 0.7799 (t) cc_final: 0.7347 (m) REVERT: C 378 GLN cc_start: 0.8028 (mm-40) cc_final: 0.7802 (mm-40) REVERT: C 379 ARG cc_start: 0.7567 (ptp90) cc_final: 0.7230 (mtp180) REVERT: C 415 VAL cc_start: 0.6842 (p) cc_final: 0.6620 (p) REVERT: C 437 ASP cc_start: 0.7702 (m-30) cc_final: 0.7229 (m-30) REVERT: C 438 TYR cc_start: 0.8069 (m-10) cc_final: 0.7840 (m-10) REVERT: L 3 GLU cc_start: 0.7202 (mm-30) cc_final: 0.6802 (mm-30) REVERT: L 11 GLN cc_start: 0.6440 (mt0) cc_final: 0.5929 (tt0) REVERT: L 19 LYS cc_start: 0.8045 (mmpt) cc_final: 0.7749 (mmpt) REVERT: L 24 ILE cc_start: 0.8353 (pt) cc_final: 0.7757 (mt) REVERT: L 42 LEU cc_start: 0.8433 (mp) cc_final: 0.7854 (tp) REVERT: L 72 THR cc_start: 0.8349 (p) cc_final: 0.7708 (p) REVERT: L 73 MET cc_start: 0.7721 (mmt) cc_final: 0.6906 (mmt) REVERT: L 74 ASP cc_start: 0.7151 (m-30) cc_final: 0.6851 (m-30) REVERT: L 76 VAL cc_start: 0.7574 (p) cc_final: 0.7326 (t) REVERT: L 121 ARG cc_start: 0.8136 (mtm-85) cc_final: 0.7923 (mtm-85) REVERT: L 163 ILE cc_start: 0.7129 (mm) cc_final: 0.6890 (mm) REVERT: L 164 MET cc_start: 0.7618 (tpp) cc_final: 0.7069 (tpp) REVERT: L 167 PHE cc_start: 0.6843 (m-80) cc_final: 0.6471 (m-10) REVERT: L 174 LYS cc_start: 0.7950 (mppt) cc_final: 0.7727 (mppt) REVERT: L 190 HIS cc_start: 0.7749 (t-170) cc_final: 0.7323 (t-170) REVERT: L 213 ARG cc_start: 0.6006 (mtt180) cc_final: 0.5526 (mtt180) REVERT: L 247 ASN cc_start: 0.7713 (m110) cc_final: 0.7423 (m-40) REVERT: L 252 LYS cc_start: 0.5830 (tttt) cc_final: 0.5227 (tttt) REVERT: L 257 MET cc_start: 0.6942 (mtp) cc_final: 0.6534 (mtp) REVERT: L 276 ARG cc_start: 0.7131 (tpt90) cc_final: 0.6786 (tpt90) REVERT: L 289 LEU cc_start: 0.7826 (mp) cc_final: 0.7429 (mm) REVERT: L 296 SER cc_start: 0.8245 (m) cc_final: 0.7967 (t) REVERT: L 321 MET cc_start: 0.8324 (pmm) cc_final: 0.7949 (pmm) REVERT: L 329 GLN cc_start: 0.7192 (mt0) cc_final: 0.6923 (mt0) REVERT: L 330 MET cc_start: 0.7095 (mmp) cc_final: 0.6698 (mmm) REVERT: L 376 GLU cc_start: 0.7393 (mp0) cc_final: 0.6994 (mp0) REVERT: L 384 GLN cc_start: 0.7110 (mt0) cc_final: 0.6679 (mp10) REVERT: L 403 MET cc_start: 0.7120 (mmt) cc_final: 0.6073 (mmt) REVERT: L 406 MET cc_start: 0.7212 (ppp) cc_final: 0.6047 (ppp) REVERT: L 407 GLU cc_start: 0.7020 (tt0) cc_final: 0.6558 (tt0) REVERT: L 410 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7457 (mt-10) REVERT: L 417 ASP cc_start: 0.7777 (m-30) cc_final: 0.6929 (t0) REVERT: U 12 MET cc_start: 0.4523 (mtt) cc_final: 0.4158 (mtt) REVERT: U 16 ARG cc_start: 0.6583 (ptt90) cc_final: 0.6117 (ptt90) REVERT: U 120 TYR cc_start: 0.7339 (m-80) cc_final: 0.6889 (m-80) REVERT: U 278 ARG cc_start: 0.6569 (mtt-85) cc_final: 0.6327 (ttm170) REVERT: U 282 MET cc_start: 0.8095 (tpt) cc_final: 0.7288 (tpt) REVERT: U 307 TYR cc_start: 0.6794 (t80) cc_final: 0.6137 (t80) REVERT: U 311 GLU cc_start: 0.7815 (pm20) cc_final: 0.7489 (pm20) REVERT: U 317 LEU cc_start: 0.7793 (mt) cc_final: 0.7384 (mt) REVERT: U 321 ARG cc_start: 0.8043 (ttp-110) cc_final: 0.7482 (ttp-110) REVERT: D 22 GLU cc_start: 0.7451 (tm-30) cc_final: 0.6892 (tm-30) REVERT: D 36 MET cc_start: 0.7498 (mmm) cc_final: 0.7211 (mmp) REVERT: D 70 ARG cc_start: 0.8267 (ttp-110) cc_final: 0.7999 (ttm-80) REVERT: D 91 GLN cc_start: 0.7823 (mp10) cc_final: 0.7464 (mp10) REVERT: D 108 ASN cc_start: 0.6916 (t0) cc_final: 0.6531 (t0) REVERT: D 155 PHE cc_start: 0.7193 (t80) cc_final: 0.6665 (t80) REVERT: D 161 GLU cc_start: 0.7224 (tm-30) cc_final: 0.6829 (tm-30) REVERT: D 171 SER cc_start: 0.6935 (m) cc_final: 0.6602 (p) REVERT: D 189 GLU cc_start: 0.7286 (pm20) cc_final: 0.6756 (pm20) REVERT: D 197 THR cc_start: 0.8326 (p) cc_final: 0.7582 (t) REVERT: D 209 MET cc_start: 0.7519 (mpp) cc_final: 0.7222 (mpp) REVERT: D 220 ARG cc_start: 0.8034 (ttp80) cc_final: 0.7598 (ttp80) REVERT: D 232 ASN cc_start: 0.7127 (m-40) cc_final: 0.6743 (m-40) REVERT: D 235 ARG cc_start: 0.5718 (mpp80) cc_final: 0.5422 (mpp80) REVERT: D 294 VAL cc_start: 0.7700 (m) cc_final: 0.7470 (m) REVERT: D 298 THR cc_start: 0.7971 (m) cc_final: 0.7626 (p) REVERT: D 314 ARG cc_start: 0.8077 (mtt90) cc_final: 0.7069 (mtt90) REVERT: D 322 CYS cc_start: 0.8069 (t) cc_final: 0.7748 (t) REVERT: D 323 LEU cc_start: 0.8188 (mp) cc_final: 0.7792 (mp) REVERT: D 348 GLN cc_start: 0.8529 (pt0) cc_final: 0.8272 (pt0) REVERT: D 357 PHE cc_start: 0.7847 (m-80) cc_final: 0.7639 (m-80) REVERT: D 358 LYS cc_start: 0.8248 (tppt) cc_final: 0.7815 (tppt) REVERT: D 363 TYR cc_start: 0.7986 (m-80) cc_final: 0.7493 (m-80) REVERT: D 379 ARG cc_start: 0.7682 (ptp90) cc_final: 0.7430 (mtp180) REVERT: D 382 CYS cc_start: 0.7799 (t) cc_final: 0.6977 (m) REVERT: D 383 MET cc_start: 0.6997 (tmm) cc_final: 0.6131 (tmm) REVERT: D 385 SER cc_start: 0.7732 (p) cc_final: 0.7506 (p) REVERT: D 394 TRP cc_start: 0.7478 (m100) cc_final: 0.7131 (m100) REVERT: D 419 MET cc_start: 0.6264 (mpp) cc_final: 0.5489 (mtt) REVERT: D 420 GLU cc_start: 0.7642 (pt0) cc_final: 0.7288 (pt0) REVERT: D 423 GLU cc_start: 0.7078 (pm20) cc_final: 0.6229 (pm20) REVERT: M 14 ASN cc_start: 0.6771 (m110) cc_final: 0.6001 (m-40) REVERT: M 15 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7662 (tp-100) REVERT: M 19 LYS cc_start: 0.7844 (tppt) cc_final: 0.7500 (tppt) REVERT: M 31 ASP cc_start: 0.7290 (t70) cc_final: 0.6632 (t70) REVERT: M 45 GLU cc_start: 0.7270 (pp20) cc_final: 0.6654 (pp20) REVERT: M 46 ARG cc_start: 0.7990 (tpp80) cc_final: 0.7219 (tpp80) REVERT: M 74 ASP cc_start: 0.7045 (m-30) cc_final: 0.6490 (m-30) REVERT: M 83 GLN cc_start: 0.7339 (mm-40) cc_final: 0.7082 (mm-40) REVERT: M 92 PHE cc_start: 0.7797 (p90) cc_final: 0.7582 (p90) REVERT: M 159 TYR cc_start: 0.7881 (m-80) cc_final: 0.6640 (m-80) REVERT: M 161 ASP cc_start: 0.7620 (p0) cc_final: 0.6821 (p0) REVERT: M 165 ASN cc_start: 0.6899 (t0) cc_final: 0.6447 (t0) REVERT: M 170 MET cc_start: 0.7332 (mtm) cc_final: 0.7038 (mpp) REVERT: M 174 LYS cc_start: 0.7831 (mppt) cc_final: 0.7365 (mppt) REVERT: M 181 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7070 (mt-10) REVERT: M 192 LEU cc_start: 0.8824 (mp) cc_final: 0.8583 (mp) REVERT: M 210 ILE cc_start: 0.7317 (mm) cc_final: 0.7048 (mm) REVERT: M 256 ASN cc_start: 0.8520 (m-40) cc_final: 0.7854 (m110) REVERT: M 257 MET cc_start: 0.7728 (tpt) cc_final: 0.7042 (tpp) REVERT: M 266 PHE cc_start: 0.7636 (m-10) cc_final: 0.7429 (m-10) REVERT: M 267 MET cc_start: 0.7395 (ttp) cc_final: 0.7007 (ttp) REVERT: M 288 GLU cc_start: 0.7642 (tt0) cc_final: 0.7092 (tt0) REVERT: M 289 LEU cc_start: 0.7968 (mp) cc_final: 0.7691 (mp) REVERT: M 295 ASP cc_start: 0.7609 (t70) cc_final: 0.7228 (t70) REVERT: M 296 SER cc_start: 0.8391 (m) cc_final: 0.7889 (t) REVERT: M 306 ARG cc_start: 0.7175 (mtm180) cc_final: 0.6909 (mtm180) REVERT: M 307 HIS cc_start: 0.7830 (m90) cc_final: 0.7445 (m90) REVERT: M 312 THR cc_start: 0.7779 (t) cc_final: 0.7453 (p) REVERT: M 316 ILE cc_start: 0.8256 (mp) cc_final: 0.7967 (mp) REVERT: M 323 MET cc_start: 0.7368 (mmm) cc_final: 0.6682 (tpp) REVERT: M 324 LYS cc_start: 0.7202 (tttm) cc_final: 0.6773 (tttm) REVERT: M 327 ASP cc_start: 0.7652 (m-30) cc_final: 0.7109 (m-30) REVERT: M 330 MET cc_start: 0.7077 (mmp) cc_final: 0.6820 (mmp) REVERT: M 337 ASN cc_start: 0.8333 (m110) cc_final: 0.8101 (m-40) REVERT: M 362 LYS cc_start: 0.7188 (tppt) cc_final: 0.6333 (tppt) REVERT: M 363 MET cc_start: 0.7835 (mpp) cc_final: 0.7506 (mpp) REVERT: M 366 THR cc_start: 0.7744 (m) cc_final: 0.7237 (p) REVERT: M 406 MET cc_start: 0.6825 (ptm) cc_final: 0.6263 (ptm) REVERT: M 407 GLU cc_start: 0.6435 (mt-10) cc_final: 0.6003 (mt-10) REVERT: M 412 GLU cc_start: 0.7187 (tm-30) cc_final: 0.6902 (tm-30) REVERT: M 416 ASN cc_start: 0.6099 (m110) cc_final: 0.5711 (m110) REVERT: M 417 ASP cc_start: 0.7777 (m-30) cc_final: 0.7468 (m-30) REVERT: V 48 PHE cc_start: 0.5738 (m-80) cc_final: 0.5165 (m-80) REVERT: V 60 GLN cc_start: 0.7136 (mt0) cc_final: 0.6739 (tm-30) REVERT: V 147 ASP cc_start: 0.8010 (m-30) cc_final: 0.7705 (m-30) REVERT: V 154 SER cc_start: 0.7689 (t) cc_final: 0.7146 (p) REVERT: V 166 LYS cc_start: 0.7146 (tttm) cc_final: 0.6765 (ttpp) REVERT: V 170 GLU cc_start: 0.7109 (mm-30) cc_final: 0.6872 (mm-30) REVERT: V 185 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7528 (mt-10) REVERT: V 254 ILE cc_start: 0.7790 (mt) cc_final: 0.7580 (mt) REVERT: V 282 MET cc_start: 0.7862 (tpt) cc_final: 0.7607 (tpt) REVERT: E 14 VAL cc_start: 0.8523 (m) cc_final: 0.8191 (p) REVERT: E 20 CYS cc_start: 0.8302 (t) cc_final: 0.8005 (t) REVERT: E 73 PHE cc_start: 0.7573 (m-80) cc_final: 0.7254 (m-80) REVERT: E 83 GLU cc_start: 0.7332 (tm-30) cc_final: 0.6953 (tm-30) REVERT: E 91 GLN cc_start: 0.7283 (mp10) cc_final: 0.6920 (mp10) REVERT: E 96 GLU cc_start: 0.7617 (tt0) cc_final: 0.7358 (tt0) REVERT: E 103 GLU cc_start: 0.7441 (pp20) cc_final: 0.7183 (pp20) REVERT: E 108 ASN cc_start: 0.7259 (t0) cc_final: 0.6821 (t0) REVERT: E 118 LYS cc_start: 0.7828 (mttt) cc_final: 0.7421 (mttt) REVERT: E 160 MET cc_start: 0.7577 (mmm) cc_final: 0.7220 (mmp) REVERT: E 169 LYS cc_start: 0.7992 (ptpp) cc_final: 0.7631 (ptpp) REVERT: E 192 ASN cc_start: 0.7527 (m110) cc_final: 0.6608 (m110) REVERT: E 215 ILE cc_start: 0.8025 (tt) cc_final: 0.7679 (tp) REVERT: E 218 ILE cc_start: 0.8254 (mt) cc_final: 0.7967 (mt) REVERT: E 233 LEU cc_start: 0.7499 (mp) cc_final: 0.7224 (mp) REVERT: E 237 ILE cc_start: 0.7790 (mt) cc_final: 0.7536 (tp) REVERT: E 289 HIS cc_start: 0.6271 (m90) cc_final: 0.6042 (m90) REVERT: E 294 VAL cc_start: 0.8523 (m) cc_final: 0.8009 (p) REVERT: E 312 ASP cc_start: 0.7487 (t70) cc_final: 0.5242 (t70) REVERT: E 314 ARG cc_start: 0.7787 (mtt90) cc_final: 0.7051 (mtt90) REVERT: E 319 MET cc_start: 0.6851 (tpt) cc_final: 0.6584 (tpt) REVERT: E 333 ASP cc_start: 0.7543 (p0) cc_final: 0.7191 (p0) REVERT: E 379 ARG cc_start: 0.8222 (ptp-170) cc_final: 0.7736 (mtm-85) REVERT: E 394 TRP cc_start: 0.7268 (m100) cc_final: 0.6778 (m100) REVERT: E 398 ASP cc_start: 0.8074 (t0) cc_final: 0.6962 (t0) REVERT: E 419 MET cc_start: 0.6144 (tpp) cc_final: 0.5722 (mtt) REVERT: E 424 PHE cc_start: 0.7240 (m-80) cc_final: 0.7002 (m-80) REVERT: E 436 LYS cc_start: 0.8265 (pptt) cc_final: 0.7969 (pptt) REVERT: N 21 TRP cc_start: 0.7683 (m100) cc_final: 0.7011 (m100) REVERT: N 22 GLU cc_start: 0.6947 (tp30) cc_final: 0.6631 (tp30) REVERT: N 24 ILE cc_start: 0.7173 (pt) cc_final: 0.6914 (pt) REVERT: N 53 GLU cc_start: 0.6445 (tm-30) cc_final: 0.6240 (tm-30) REVERT: N 62 ARG cc_start: 0.6425 (mtm-85) cc_final: 0.5408 (mpp80) REVERT: N 83 GLN cc_start: 0.7447 (mp-120) cc_final: 0.7098 (mm-40) REVERT: N 86 ARG cc_start: 0.5692 (tpt170) cc_final: 0.5041 (tpt170) REVERT: N 92 PHE cc_start: 0.7503 (p90) cc_final: 0.7076 (p90) REVERT: N 121 ARG cc_start: 0.7279 (mtm180) cc_final: 0.6697 (mtm-85) REVERT: N 123 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7718 (tp30) REVERT: N 134 GLN cc_start: 0.7348 (tt0) cc_final: 0.6766 (pt0) REVERT: N 154 LYS cc_start: 0.8497 (mmtt) cc_final: 0.7786 (mmtm) REVERT: N 157 GLU cc_start: 0.6200 (mt-10) cc_final: 0.5472 (mt-10) REVERT: N 161 ASP cc_start: 0.7603 (p0) cc_final: 0.7345 (p0) REVERT: N 164 MET cc_start: 0.7074 (tpp) cc_final: 0.6793 (tpp) REVERT: N 166 THR cc_start: 0.8155 (t) cc_final: 0.7852 (p) REVERT: N 174 LYS cc_start: 0.7769 (mppt) cc_final: 0.7111 (mppt) REVERT: N 181 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7073 (mt-10) REVERT: N 184 ASN cc_start: 0.8019 (m-40) cc_final: 0.7389 (m-40) REVERT: N 204 ASN cc_start: 0.7455 (m-40) cc_final: 0.7232 (m-40) REVERT: N 216 LYS cc_start: 0.6720 (mttt) cc_final: 0.6433 (mttt) REVERT: N 241 ARG cc_start: 0.7724 (ttm110) cc_final: 0.7498 (ttm-80) REVERT: N 245 GLN cc_start: 0.7226 (mt0) cc_final: 0.6237 (mp10) REVERT: N 266 PHE cc_start: 0.7391 (m-80) cc_final: 0.6958 (m-80) REVERT: N 270 PHE cc_start: 0.7781 (t80) cc_final: 0.7459 (t80) REVERT: N 276 ARG cc_start: 0.7556 (tpt90) cc_final: 0.6810 (tpt90) REVERT: N 290 THR cc_start: 0.8415 (m) cc_final: 0.7998 (p) REVERT: N 292 GLN cc_start: 0.8384 (tt0) cc_final: 0.8177 (tt0) REVERT: N 293 MET cc_start: 0.6258 (mmm) cc_final: 0.5948 (mmm) REVERT: N 335 ASN cc_start: 0.7408 (m110) cc_final: 0.6952 (m110) REVERT: N 336 LYS cc_start: 0.8604 (ptpt) cc_final: 0.8232 (ptpp) REVERT: N 353 VAL cc_start: 0.8033 (m) cc_final: 0.7655 (t) REVERT: N 364 SER cc_start: 0.7669 (t) cc_final: 0.7410 (p) REVERT: N 389 PHE cc_start: 0.7253 (t80) cc_final: 0.6949 (t80) REVERT: N 407 GLU cc_start: 0.6749 (tt0) cc_final: 0.6471 (tt0) REVERT: N 417 ASP cc_start: 0.6521 (m-30) cc_final: 0.6130 (m-30) REVERT: N 421 GLU cc_start: 0.6989 (pt0) cc_final: 0.6278 (pt0) REVERT: N 423 GLN cc_start: 0.8476 (tp40) cc_final: 0.7728 (tp40) REVERT: W 95 MET cc_start: 0.5154 (mmm) cc_final: 0.4551 (mmm) REVERT: W 101 ASP cc_start: 0.6406 (t0) cc_final: 0.5837 (t0) REVERT: W 122 MET cc_start: 0.3360 (mmm) cc_final: 0.2003 (mtt) REVERT: W 166 LYS cc_start: 0.7941 (tmmt) cc_final: 0.7510 (tmmt) REVERT: W 181 ASP cc_start: 0.8078 (m-30) cc_final: 0.7858 (m-30) REVERT: W 206 SER cc_start: 0.7276 (m) cc_final: 0.6613 (t) REVERT: W 211 ASN cc_start: 0.5802 (m-40) cc_final: 0.5438 (m-40) REVERT: W 250 GLU cc_start: 0.7425 (mt-10) cc_final: 0.6932 (mt-10) REVERT: W 265 ILE cc_start: 0.8156 (mm) cc_final: 0.7807 (mt) REVERT: W 280 SER cc_start: 0.7158 (t) cc_final: 0.6661 (p) REVERT: W 282 MET cc_start: 0.7757 (tpt) cc_final: 0.7286 (tpt) REVERT: F 18 ASN cc_start: 0.7828 (m-40) cc_final: 0.7620 (m110) REVERT: F 22 GLU cc_start: 0.7229 (tm-30) cc_final: 0.6875 (tp30) REVERT: F 31 GLN cc_start: 0.6656 (mt0) cc_final: 0.6338 (tt0) REVERT: F 91 GLN cc_start: 0.7536 (mm110) cc_final: 0.6903 (mp10) REVERT: F 108 ASN cc_start: 0.7196 (t0) cc_final: 0.6854 (t0) REVERT: F 139 GLN cc_start: 0.7311 (mp10) cc_final: 0.6850 (mp10) REVERT: F 167 TYR cc_start: 0.6878 (m-10) cc_final: 0.6602 (m-10) REVERT: F 172 LYS cc_start: 0.7570 (mptt) cc_final: 0.7292 (mmtp) REVERT: F 175 PHE cc_start: 0.7547 (m-10) cc_final: 0.7298 (m-10) REVERT: F 217 ASP cc_start: 0.7477 (t70) cc_final: 0.6831 (t70) REVERT: F 221 ARG cc_start: 0.7451 (ttp80) cc_final: 0.7014 (ttp80) REVERT: F 233 LEU cc_start: 0.7610 (mp) cc_final: 0.7302 (tt) REVERT: F 250 PHE cc_start: 0.7009 (m-80) cc_final: 0.6805 (m-80) REVERT: F 265 LEU cc_start: 0.7473 (mm) cc_final: 0.7184 (mm) REVERT: F 277 THR cc_start: 0.8125 (t) cc_final: 0.7135 (p) REVERT: F 306 ASN cc_start: 0.8115 (m110) cc_final: 0.7637 (m-40) REVERT: F 310 LYS cc_start: 0.7689 (mmmt) cc_final: 0.7474 (mmmm) REVERT: F 323 LEU cc_start: 0.7828 (mt) cc_final: 0.7548 (mp) REVERT: F 342 LYS cc_start: 0.8780 (mtpt) cc_final: 0.8037 (mtmm) REVERT: F 345 ARG cc_start: 0.8529 (mmm160) cc_final: 0.7871 (tpp-160) REVERT: F 357 PHE cc_start: 0.7524 (m-80) cc_final: 0.6972 (m-80) REVERT: F 379 ARG cc_start: 0.7816 (ptp90) cc_final: 0.7455 (mtm180) REVERT: F 383 MET cc_start: 0.7704 (tmm) cc_final: 0.6801 (tmm) REVERT: F 386 ASN cc_start: 0.7671 (t0) cc_final: 0.6986 (t0) REVERT: O 1 MET cc_start: 0.6660 (mmp) cc_final: 0.6341 (mmp) REVERT: O 8 GLN cc_start: 0.7043 (mt0) cc_final: 0.6371 (mt0) REVERT: O 24 ILE cc_start: 0.7551 (pt) cc_final: 0.7329 (pt) REVERT: O 31 ASP cc_start: 0.7038 (t70) cc_final: 0.6213 (t70) REVERT: O 32 PRO cc_start: 0.4989 (Cg_exo) cc_final: 0.4644 (Cg_endo) REVERT: O 65 LEU cc_start: 0.7863 (mp) cc_final: 0.7444 (mt) REVERT: O 150 LEU cc_start: 0.8377 (tp) cc_final: 0.7990 (mm) REVERT: O 154 LYS cc_start: 0.7031 (tttm) cc_final: 0.6726 (mtpp) REVERT: O 164 MET cc_start: 0.7228 (tpp) cc_final: 0.6342 (tpp) REVERT: O 170 MET cc_start: 0.7612 (mmm) cc_final: 0.7324 (mmt) REVERT: O 184 ASN cc_start: 0.7880 (m-40) cc_final: 0.7392 (t0) REVERT: O 191 GLN cc_start: 0.7124 (mp-120) cc_final: 0.6452 (mp-120) REVERT: O 192 LEU cc_start: 0.7168 (mt) cc_final: 0.6744 (mt) REVERT: O 257 MET cc_start: 0.6332 (mmm) cc_final: 0.6037 (mmm) REVERT: O 267 MET cc_start: 0.7608 (ttp) cc_final: 0.7355 (ttp) REVERT: O 270 PHE cc_start: 0.8016 (t80) cc_final: 0.7588 (t80) REVERT: O 281 TYR cc_start: 0.7558 (m-80) cc_final: 0.6742 (t80) REVERT: O 288 GLU cc_start: 0.7395 (tt0) cc_final: 0.7011 (tt0) REVERT: O 293 MET cc_start: 0.6828 (ttm) cc_final: 0.6235 (tpp) REVERT: O 299 MET cc_start: 0.7469 (mmp) cc_final: 0.7047 (mmp) REVERT: O 303 CYS cc_start: 0.5644 (m) cc_final: 0.4920 (m) REVERT: O 312 THR cc_start: 0.8048 (t) cc_final: 0.7369 (t) REVERT: O 327 ASP cc_start: 0.6879 (m-30) cc_final: 0.6662 (m-30) REVERT: O 345 ILE cc_start: 0.6777 (tp) cc_final: 0.6470 (tp) REVERT: O 350 LYS cc_start: 0.7370 (tptt) cc_final: 0.7142 (tptt) REVERT: O 406 MET cc_start: 0.5311 (ppp) cc_final: 0.4349 (tmm) REVERT: O 421 GLU cc_start: 0.7181 (pt0) cc_final: 0.6652 (pt0) REVERT: X 59 GLU cc_start: 0.7532 (mt-10) cc_final: 0.6931 (mm-30) REVERT: X 157 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6923 (mm-30) REVERT: X 185 GLU cc_start: 0.6643 (mt-10) cc_final: 0.6201 (mt-10) REVERT: X 214 GLN cc_start: 0.6506 (mp10) cc_final: 0.5860 (mm-40) REVERT: X 281 LYS cc_start: 0.7607 (ptpt) cc_final: 0.7224 (ptpt) REVERT: X 282 MET cc_start: 0.7716 (tpt) cc_final: 0.7416 (tpp) REVERT: G 3 GLU cc_start: 0.4649 (mp0) cc_final: 0.3905 (mp0) REVERT: G 56 ASN cc_start: 0.7175 (t0) cc_final: 0.6707 (t0) REVERT: G 80 VAL cc_start: 0.8048 (p) cc_final: 0.7769 (m) REVERT: G 108 ASN cc_start: 0.6597 (t0) cc_final: 0.5703 (t0) REVERT: G 124 VAL cc_start: 0.7949 (m) cc_final: 0.7663 (p) REVERT: G 139 GLN cc_start: 0.7584 (mm-40) cc_final: 0.7218 (mp10) REVERT: G 144 PHE cc_start: 0.7769 (m-80) cc_final: 0.7499 (m-10) REVERT: G 161 GLU cc_start: 0.7178 (tm-30) cc_final: 0.6599 (tm-30) REVERT: G 174 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7291 (mt-10) REVERT: G 197 THR cc_start: 0.8113 (t) cc_final: 0.7684 (p) REVERT: G 209 MET cc_start: 0.7205 (mpp) cc_final: 0.5988 (mpp) REVERT: G 211 ASP cc_start: 0.7034 (t70) cc_final: 0.6636 (t0) REVERT: G 230 TYR cc_start: 0.6459 (m-80) cc_final: 0.6074 (m-80) REVERT: G 261 PHE cc_start: 0.8368 (m-10) cc_final: 0.7910 (m-80) REVERT: G 264 ASN cc_start: 0.7752 (m-40) cc_final: 0.6383 (m-40) REVERT: G 282 ILE cc_start: 0.8445 (mm) cc_final: 0.8213 (mm) REVERT: G 294 VAL cc_start: 0.8026 (p) cc_final: 0.7514 (t) REVERT: G 298 THR cc_start: 0.8154 (m) cc_final: 0.7806 (p) REVERT: G 303 GLU cc_start: 0.7549 (pt0) cc_final: 0.7314 (pt0) REVERT: G 312 ASP cc_start: 0.7046 (t0) cc_final: 0.6836 (t0) REVERT: G 318 TYR cc_start: 0.6758 (m-10) cc_final: 0.6447 (m-10) REVERT: G 324 LEU cc_start: 0.8293 (mp) cc_final: 0.7867 (mp) REVERT: G 326 ARG cc_start: 0.7530 (mtm180) cc_final: 0.6869 (ttm-80) REVERT: G 342 LYS cc_start: 0.8124 (mttm) cc_final: 0.7843 (mttp) REVERT: G 358 LYS cc_start: 0.7852 (tppp) cc_final: 0.7334 (tppp) REVERT: G 359 VAL cc_start: 0.8268 (t) cc_final: 0.7939 (t) REVERT: G 363 TYR cc_start: 0.7675 (m-10) cc_final: 0.6845 (m-80) REVERT: G 379 ARG cc_start: 0.8139 (mtp180) cc_final: 0.7556 (mtp180) REVERT: G 381 VAL cc_start: 0.7452 (t) cc_final: 0.6799 (p) REVERT: G 382 CYS cc_start: 0.7520 (t) cc_final: 0.6338 (m) REVERT: G 383 MET cc_start: 0.7448 (tmm) cc_final: 0.6479 (tmm) REVERT: G 385 SER cc_start: 0.8049 (t) cc_final: 0.7010 (m) REVERT: G 386 ASN cc_start: 0.7567 (t0) cc_final: 0.6739 (t0) REVERT: G 394 TRP cc_start: 0.7369 (m100) cc_final: 0.7118 (m100) REVERT: G 398 ASP cc_start: 0.7857 (t70) cc_final: 0.7581 (t0) REVERT: G 407 LYS cc_start: 0.7630 (mmmm) cc_final: 0.6844 (mtpt) REVERT: G 429 GLU cc_start: 0.7223 (tp30) cc_final: 0.6554 (pp20) REVERT: P 15 GLN cc_start: 0.7860 (mm-40) cc_final: 0.7502 (tp40) REVERT: P 22 GLU cc_start: 0.7264 (tm-30) cc_final: 0.6713 (tm-30) REVERT: P 46 ARG cc_start: 0.7602 (tpp80) cc_final: 0.7313 (tpp80) REVERT: P 60 VAL cc_start: 0.7981 (t) cc_final: 0.7666 (p) REVERT: P 65 LEU cc_start: 0.7654 (mp) cc_final: 0.7339 (mt) REVERT: P 73 MET cc_start: 0.7438 (ttp) cc_final: 0.7195 (ttp) REVERT: P 74 ASP cc_start: 0.7427 (m-30) cc_final: 0.7029 (m-30) REVERT: P 88 ASP cc_start: 0.6781 (t0) cc_final: 0.6559 (t0) REVERT: P 123 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8426 (mm-30) REVERT: P 157 GLU cc_start: 0.7542 (tp30) cc_final: 0.7090 (tp30) REVERT: P 170 MET cc_start: 0.7620 (ptm) cc_final: 0.7263 (ptp) REVERT: P 174 LYS cc_start: 0.7720 (mppt) cc_final: 0.7189 (mppt) REVERT: P 208 TYR cc_start: 0.6807 (m-80) cc_final: 0.6323 (m-80) REVERT: P 250 LEU cc_start: 0.7472 (mt) cc_final: 0.7247 (tp) REVERT: P 292 GLN cc_start: 0.8259 (tm-30) cc_final: 0.7739 (tm-30) REVERT: P 295 ASP cc_start: 0.7853 (t70) cc_final: 0.7505 (t0) REVERT: P 296 SER cc_start: 0.8387 (m) cc_final: 0.8060 (t) REVERT: P 303 CYS cc_start: 0.7591 (m) cc_final: 0.7272 (m) REVERT: P 317 PHE cc_start: 0.8312 (m-80) cc_final: 0.7700 (m-80) REVERT: P 318 ARG cc_start: 0.7352 (mtp180) cc_final: 0.6785 (mtm-85) REVERT: P 323 MET cc_start: 0.7646 (mmm) cc_final: 0.6858 (tpp) REVERT: P 327 ASP cc_start: 0.7675 (m-30) cc_final: 0.7242 (m-30) REVERT: P 330 MET cc_start: 0.7040 (mmp) cc_final: 0.6613 (mmp) REVERT: P 331 LEU cc_start: 0.7536 (tp) cc_final: 0.7284 (tp) REVERT: P 337 ASN cc_start: 0.8214 (m110) cc_final: 0.7877 (m110) REVERT: P 379 LYS cc_start: 0.7428 (ttmt) cc_final: 0.7007 (ttpp) REVERT: P 385 PHE cc_start: 0.8033 (t80) cc_final: 0.7501 (t80) REVERT: P 390 ARG cc_start: 0.7416 (ttt-90) cc_final: 0.7190 (ttt-90) REVERT: P 404 ASP cc_start: 0.8044 (t70) cc_final: 0.7314 (t70) REVERT: P 406 MET cc_start: 0.6626 (ptm) cc_final: 0.5999 (ptm) REVERT: P 410 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6845 (mt-10) REVERT: P 412 GLU cc_start: 0.7592 (tm-30) cc_final: 0.7032 (tm-30) REVERT: P 417 ASP cc_start: 0.7329 (m-30) cc_final: 0.6358 (t0) REVERT: Z 9 ILE cc_start: 0.6821 (mp) cc_final: 0.6621 (mp) REVERT: Z 105 MET cc_start: 0.4976 (ptt) cc_final: 0.4737 (ptm) REVERT: Z 154 SER cc_start: 0.7782 (t) cc_final: 0.7508 (t) REVERT: Z 166 LYS cc_start: 0.7201 (tmmt) cc_final: 0.5843 (mttp) REVERT: Z 185 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7149 (mt-10) REVERT: Z 220 GLU cc_start: 0.8256 (tp30) cc_final: 0.7365 (tp30) REVERT: Z 256 LYS cc_start: 0.6370 (mmmm) cc_final: 0.6103 (mmmm) REVERT: Z 265 ILE cc_start: 0.7836 (mm) cc_final: 0.7526 (tp) REVERT: Z 274 TYR cc_start: 0.3774 (t80) cc_final: 0.2610 (t80) REVERT: Z 278 ARG cc_start: 0.6666 (mtt-85) cc_final: 0.5878 (mtt-85) REVERT: Z 282 MET cc_start: 0.7941 (tpt) cc_final: 0.7512 (tpt) REVERT: H 108 ASN cc_start: 0.7331 (t0) cc_final: 0.6587 (t0) REVERT: H 133 ASP cc_start: 0.6892 (m-30) cc_final: 0.6466 (m-30) REVERT: H 158 LEU cc_start: 0.6829 (mm) cc_final: 0.6496 (mm) REVERT: H 189 GLU cc_start: 0.6805 (pm20) cc_final: 0.6599 (pm20) REVERT: H 208 PHE cc_start: 0.7568 (m-80) cc_final: 0.7247 (m-80) REVERT: H 235 ARG cc_start: 0.6505 (mpp80) cc_final: 0.5968 (mpp80) REVERT: H 240 ILE cc_start: 0.6598 (mt) cc_final: 0.6327 (mp) REVERT: H 278 TYR cc_start: 0.7168 (t80) cc_final: 0.6494 (t80) REVERT: H 291 GLN cc_start: 0.6271 (tt0) cc_final: 0.5727 (mm-40) REVERT: H 310 LYS cc_start: 0.8306 (mmmt) cc_final: 0.7701 (mmtp) REVERT: H 314 ARG cc_start: 0.7713 (mtt90) cc_final: 0.6891 (mtt90) REVERT: H 344 LYS cc_start: 0.8329 (ttmt) cc_final: 0.7964 (ptmm) REVERT: H 359 VAL cc_start: 0.8502 (p) cc_final: 0.8194 (m) REVERT: H 362 ASN cc_start: 0.7572 (t0) cc_final: 0.7028 (m110) REVERT: H 390 ILE cc_start: 0.8465 (mp) cc_final: 0.8105 (tp) REVERT: H 398 ASP cc_start: 0.8178 (t0) cc_final: 0.7786 (t70) REVERT: H 410 PHE cc_start: 0.7544 (m-10) cc_final: 0.7329 (m-10) REVERT: H 419 MET cc_start: 0.6634 (mmt) cc_final: 0.5892 (mmm) REVERT: H 431 MET cc_start: 0.6741 (tpp) cc_final: 0.6384 (tpp) REVERT: R 6 HIS cc_start: 0.6911 (t70) cc_final: 0.6244 (t70) REVERT: R 22 GLU cc_start: 0.6122 (tm-30) cc_final: 0.5689 (tm-30) REVERT: R 36 TYR cc_start: 0.7518 (t80) cc_final: 0.7288 (t80) REVERT: R 45 GLU cc_start: 0.6446 (tp30) cc_final: 0.6036 (tp30) REVERT: R 46 ARG cc_start: 0.7966 (mmm-85) cc_final: 0.7596 (mmm-85) REVERT: R 48 ASN cc_start: 0.7173 (p0) cc_final: 0.6969 (t0) REVERT: R 83 GLN cc_start: 0.7621 (mp-120) cc_final: 0.6908 (mm-40) REVERT: R 123 GLU cc_start: 0.7819 (tp30) cc_final: 0.6659 (tp30) REVERT: R 165 ASN cc_start: 0.7704 (t0) cc_final: 0.7372 (t0) REVERT: R 174 LYS cc_start: 0.8117 (mppt) cc_final: 0.7639 (mppt) REVERT: R 192 LEU cc_start: 0.8617 (mm) cc_final: 0.8313 (mm) REVERT: R 194 GLU cc_start: 0.6943 (mp0) cc_final: 0.6596 (mp0) REVERT: R 216 LYS cc_start: 0.6299 (mtmm) cc_final: 0.5945 (mtmm) REVERT: R 233 MET cc_start: 0.7370 (mtp) cc_final: 0.7070 (mtm) REVERT: R 241 ARG cc_start: 0.7427 (ttm110) cc_final: 0.7002 (ttm110) REVERT: R 242 PHE cc_start: 0.8003 (m-80) cc_final: 0.7560 (m-10) REVERT: R 245 GLN cc_start: 0.6945 (mt0) cc_final: 0.6530 (mp10) REVERT: R 257 MET cc_start: 0.7669 (tpp) cc_final: 0.6646 (tpp) REVERT: R 267 MET cc_start: 0.7402 (ttp) cc_final: 0.6953 (ttp) REVERT: R 276 ARG cc_start: 0.7541 (tmt-80) cc_final: 0.7229 (tmt-80) REVERT: R 290 THR cc_start: 0.8154 (m) cc_final: 0.6772 (p) REVERT: R 295 ASP cc_start: 0.7455 (t70) cc_final: 0.7151 (t70) REVERT: R 329 GLN cc_start: 0.7849 (mm-40) cc_final: 0.6971 (mt0) REVERT: R 330 MET cc_start: 0.7177 (mmp) cc_final: 0.6926 (mmt) REVERT: R 349 VAL cc_start: 0.7704 (p) cc_final: 0.7420 (p) REVERT: R 367 PHE cc_start: 0.7429 (t80) cc_final: 0.7130 (t80) REVERT: R 392 LYS cc_start: 0.7329 (mtmm) cc_final: 0.7070 (mtmm) REVERT: R 414 ASN cc_start: 0.7282 (p0) cc_final: 0.6985 (p0) REVERT: R 423 GLN cc_start: 0.7642 (tp40) cc_final: 0.7136 (tp-100) REVERT: a 12 MET cc_start: 0.4635 (mtt) cc_final: 0.4221 (mmm) REVERT: a 59 GLU cc_start: 0.6162 (pm20) cc_final: 0.5809 (pm20) REVERT: a 60 GLN cc_start: 0.6868 (tm-30) cc_final: 0.6314 (tm-30) REVERT: a 95 MET cc_start: 0.4392 (tpt) cc_final: 0.4072 (tpt) REVERT: a 108 ILE cc_start: 0.7946 (mp) cc_final: 0.7734 (mp) REVERT: a 154 SER cc_start: 0.7267 (t) cc_final: 0.6740 (t) REVERT: a 166 LYS cc_start: 0.7645 (tmmt) cc_final: 0.7001 (tmmt) REVERT: a 170 GLU cc_start: 0.5771 (mm-30) cc_final: 0.5482 (mm-30) REVERT: a 181 ASP cc_start: 0.7557 (m-30) cc_final: 0.7328 (m-30) REVERT: a 253 ASN cc_start: 0.6741 (p0) cc_final: 0.6055 (m-40) REVERT: a 281 LYS cc_start: 0.7668 (ptpt) cc_final: 0.7220 (ptpt) REVERT: a 282 MET cc_start: 0.7953 (tpt) cc_final: 0.7255 (tpt) REVERT: a 286 LEU cc_start: 0.7614 (mm) cc_final: 0.7286 (mm) outliers start: 0 outliers final: 0 residues processed: 3056 average time/residue: 0.8163 time to fit residues: 4205.1689 Evaluate side-chains 2832 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2832 time to evaluate : 6.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 973 optimal weight: 0.0370 chunk 113 optimal weight: 9.9990 chunk 575 optimal weight: 1.9990 chunk 737 optimal weight: 6.9990 chunk 571 optimal weight: 6.9990 chunk 850 optimal weight: 3.9990 chunk 564 optimal weight: 3.9990 chunk 1006 optimal weight: 4.9990 chunk 629 optimal weight: 1.9990 chunk 613 optimal weight: 0.9990 chunk 464 optimal weight: 10.0000 overall best weight: 1.8066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 332 ASN Y 216 ASN ** Y 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 308 ASN ** A 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 289 HIS A 291 GLN A 306 ASN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN B 139 GLN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 348 GLN ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 204 ASN ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 214 GLN ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 337 ASN L 370 ASN U 152 ASN ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 18 ASN ** D 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 100 ASN M 134 GLN ** M 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 423 GLN ** V 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 204 ASN ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 426 GLN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 ASN ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 234 ASN ** H 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 264 ASN H 272 HIS ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6485 moved from start: 0.5378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 85851 Z= 0.210 Angle : 0.587 8.738 116424 Z= 0.301 Chirality : 0.045 0.271 12816 Planarity : 0.004 0.068 15075 Dihedral : 10.610 178.350 12231 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 16.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 0.02 % Allowed : 1.51 % Favored : 98.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -0.87 (0.08), residues: 10530 helix: 0.11 (0.08), residues: 4293 sheet: -0.53 (0.13), residues: 1746 loop : -1.17 (0.09), residues: 4491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP E 352 HIS 0.010 0.001 HIS G 94 PHE 0.025 0.002 PHE F 175 TYR 0.049 0.002 TYR A 24 ARG 0.011 0.001 ARG R 121 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3002 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3000 time to evaluate : 7.404 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: I 3 GLU cc_start: 0.5433 (mp0) cc_final: 0.4983 (mp0) REVERT: I 24 TYR cc_start: 0.7350 (m-10) cc_final: 0.6590 (m-10) REVERT: I 28 HIS cc_start: 0.7662 (m-70) cc_final: 0.6955 (m-70) REVERT: I 31 GLN cc_start: 0.6745 (mt0) cc_final: 0.6376 (mt0) REVERT: I 53 ASP cc_start: 0.7627 (m-30) cc_final: 0.7392 (m-30) REVERT: I 56 ASN cc_start: 0.7531 (t0) cc_final: 0.6882 (t0) REVERT: I 61 GLU cc_start: 0.7801 (tm-30) cc_final: 0.7142 (tm-30) REVERT: I 80 VAL cc_start: 0.8174 (p) cc_final: 0.7846 (m) REVERT: I 91 GLN cc_start: 0.7529 (mp10) cc_final: 0.7290 (mp10) REVERT: I 108 ASN cc_start: 0.7057 (t0) cc_final: 0.6580 (t0) REVERT: I 138 LEU cc_start: 0.7224 (tp) cc_final: 0.6980 (tp) REVERT: I 139 GLN cc_start: 0.7420 (mm-40) cc_final: 0.7097 (mp10) REVERT: I 161 GLU cc_start: 0.7396 (tm-30) cc_final: 0.7009 (tm-30) REVERT: I 166 ASP cc_start: 0.7528 (t70) cc_final: 0.7318 (t70) REVERT: I 189 GLU cc_start: 0.7011 (pm20) cc_final: 0.6411 (pm20) REVERT: I 202 GLU cc_start: 0.6889 (pm20) cc_final: 0.6441 (pm20) REVERT: I 209 MET cc_start: 0.7164 (mpp) cc_final: 0.6348 (mpp) REVERT: I 211 ASP cc_start: 0.6826 (t70) cc_final: 0.6489 (t0) REVERT: I 223 LEU cc_start: 0.7341 (tp) cc_final: 0.6880 (tp) REVERT: I 235 ARG cc_start: 0.6512 (mpp80) cc_final: 0.6228 (mpp80) REVERT: I 249 ARG cc_start: 0.7909 (mtm-85) cc_final: 0.7237 (mtp85) REVERT: I 278 TYR cc_start: 0.8085 (t80) cc_final: 0.7687 (t80) REVERT: I 308 MET cc_start: 0.7674 (mmm) cc_final: 0.7261 (mtp) REVERT: I 312 ASP cc_start: 0.7222 (t70) cc_final: 0.6582 (t70) REVERT: I 323 LEU cc_start: 0.8149 (mp) cc_final: 0.7779 (mp) REVERT: I 324 LEU cc_start: 0.8252 (mp) cc_final: 0.7900 (mp) REVERT: I 342 LYS cc_start: 0.7281 (mtmm) cc_final: 0.6846 (mtmm) REVERT: I 383 MET cc_start: 0.6687 (tmm) cc_final: 0.6089 (tmm) REVERT: I 386 ASN cc_start: 0.7866 (t0) cc_final: 0.7166 (t0) REVERT: I 394 TRP cc_start: 0.7360 (m100) cc_final: 0.6896 (m100) REVERT: I 413 TRP cc_start: 0.6993 (m100) cc_final: 0.6780 (m100) REVERT: I 419 MET cc_start: 0.5709 (tpt) cc_final: 0.4846 (mtp) REVERT: Q 22 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6897 (tm-30) REVERT: Q 40 SER cc_start: 0.7009 (m) cc_final: 0.6693 (p) REVERT: Q 47 ILE cc_start: 0.8743 (tt) cc_final: 0.8464 (tt) REVERT: Q 48 ASN cc_start: 0.8204 (p0) cc_final: 0.7792 (p0) REVERT: Q 53 GLU cc_start: 0.5881 (tm-30) cc_final: 0.5522 (tm-30) REVERT: Q 62 ARG cc_start: 0.7911 (ptp-110) cc_final: 0.7649 (ptp-110) REVERT: Q 73 MET cc_start: 0.6959 (mmm) cc_final: 0.6746 (mmm) REVERT: Q 74 ASP cc_start: 0.7149 (m-30) cc_final: 0.6740 (m-30) REVERT: Q 89 ASN cc_start: 0.8029 (m110) cc_final: 0.7779 (m110) REVERT: Q 150 LEU cc_start: 0.8675 (tp) cc_final: 0.8434 (tp) REVERT: Q 154 LYS cc_start: 0.8161 (mmtt) cc_final: 0.7236 (mmmm) REVERT: Q 161 ASP cc_start: 0.7354 (p0) cc_final: 0.6702 (p0) REVERT: Q 164 MET cc_start: 0.7359 (tpp) cc_final: 0.6454 (tpp) REVERT: Q 174 LYS cc_start: 0.7474 (mppt) cc_final: 0.6982 (mppt) REVERT: Q 181 GLU cc_start: 0.7461 (mt-10) cc_final: 0.6899 (mt-10) REVERT: Q 191 GLN cc_start: 0.7703 (mp-120) cc_final: 0.7496 (mp-120) REVERT: Q 192 LEU cc_start: 0.8481 (mt) cc_final: 0.8098 (mt) REVERT: Q 204 ASN cc_start: 0.7689 (m-40) cc_final: 0.7404 (t0) REVERT: Q 207 LEU cc_start: 0.8204 (tp) cc_final: 0.7976 (tp) REVERT: Q 210 ILE cc_start: 0.7346 (mm) cc_final: 0.7125 (mm) REVERT: Q 216 LYS cc_start: 0.5665 (mtmm) cc_final: 0.5288 (mtmm) REVERT: Q 224 ASP cc_start: 0.7491 (p0) cc_final: 0.6832 (p0) REVERT: Q 225 LEU cc_start: 0.8053 (mt) cc_final: 0.7686 (tp) REVERT: Q 250 LEU cc_start: 0.7946 (mp) cc_final: 0.7217 (tp) REVERT: Q 256 ASN cc_start: 0.8346 (m-40) cc_final: 0.7966 (m-40) REVERT: Q 257 MET cc_start: 0.6668 (mmm) cc_final: 0.6301 (mmm) REVERT: Q 267 MET cc_start: 0.7450 (ttp) cc_final: 0.7086 (ttp) REVERT: Q 297 LYS cc_start: 0.7633 (mmtm) cc_final: 0.7398 (mmtm) REVERT: Q 307 HIS cc_start: 0.7883 (m-70) cc_final: 0.7595 (m-70) REVERT: Q 312 THR cc_start: 0.7614 (t) cc_final: 0.6704 (p) REVERT: Q 323 MET cc_start: 0.7559 (ttt) cc_final: 0.6313 (ttm) REVERT: Q 327 ASP cc_start: 0.7330 (m-30) cc_final: 0.6786 (m-30) REVERT: Q 330 MET cc_start: 0.7063 (tpp) cc_final: 0.6675 (tpp) REVERT: Q 331 LEU cc_start: 0.7864 (tp) cc_final: 0.7543 (tp) REVERT: Q 332 ASN cc_start: 0.7273 (m110) cc_final: 0.7002 (p0) REVERT: Q 337 ASN cc_start: 0.8340 (m110) cc_final: 0.8121 (m-40) REVERT: Q 362 LYS cc_start: 0.7028 (tppp) cc_final: 0.6210 (tppp) REVERT: Q 384 GLN cc_start: 0.7058 (mt0) cc_final: 0.6745 (mt0) REVERT: Q 404 ASP cc_start: 0.8026 (t70) cc_final: 0.7597 (t70) REVERT: Q 407 GLU cc_start: 0.6647 (mt-10) cc_final: 0.6266 (mt-10) REVERT: Q 412 GLU cc_start: 0.7389 (tm-30) cc_final: 0.7014 (tm-30) REVERT: Y 20 GLU cc_start: 0.6355 (tm-30) cc_final: 0.6119 (tm-30) REVERT: Y 60 GLN cc_start: 0.6969 (mt0) cc_final: 0.6722 (tp40) REVERT: Y 95 MET cc_start: 0.6037 (mmp) cc_final: 0.5533 (mmt) REVERT: Y 98 LYS cc_start: 0.6718 (tttm) cc_final: 0.6352 (tttm) REVERT: Y 105 MET cc_start: 0.5071 (ptt) cc_final: 0.4744 (ptm) REVERT: Y 154 SER cc_start: 0.7802 (t) cc_final: 0.7335 (p) REVERT: Y 183 ILE cc_start: 0.8073 (tt) cc_final: 0.7867 (tt) REVERT: Y 185 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7559 (mt-10) REVERT: Y 197 MET cc_start: 0.7740 (mmm) cc_final: 0.7326 (mmm) REVERT: Y 215 GLU cc_start: 0.6793 (tp30) cc_final: 0.6499 (tp30) REVERT: Y 254 ILE cc_start: 0.7389 (mp) cc_final: 0.7180 (mp) REVERT: Y 256 LYS cc_start: 0.6867 (tptp) cc_final: 0.6452 (ttmm) REVERT: Y 282 MET cc_start: 0.7888 (tpt) cc_final: 0.7032 (tpt) REVERT: Y 311 GLU cc_start: 0.7732 (pm20) cc_final: 0.7437 (mp0) REVERT: A 16 ILE cc_start: 0.7966 (tp) cc_final: 0.7725 (pt) REVERT: A 20 CYS cc_start: 0.7972 (t) cc_final: 0.7279 (t) REVERT: A 24 TYR cc_start: 0.7359 (m-80) cc_final: 0.6750 (m-80) REVERT: A 28 HIS cc_start: 0.7199 (m170) cc_final: 0.6376 (m170) REVERT: A 55 PHE cc_start: 0.7868 (p90) cc_final: 0.7635 (p90) REVERT: A 83 GLU cc_start: 0.7455 (tm-30) cc_final: 0.6813 (tm-30) REVERT: A 91 GLN cc_start: 0.6692 (mm110) cc_final: 0.5973 (mm110) REVERT: A 108 ASN cc_start: 0.7225 (t0) cc_final: 0.6738 (t0) REVERT: A 118 LYS cc_start: 0.7448 (ttmm) cc_final: 0.6971 (ttmm) REVERT: A 182 GLN cc_start: 0.6586 (pm20) cc_final: 0.6203 (pm20) REVERT: A 194 ILE cc_start: 0.8438 (tt) cc_final: 0.8217 (tt) REVERT: A 198 HIS cc_start: 0.6350 (t70) cc_final: 0.5584 (t70) REVERT: A 211 ASP cc_start: 0.7384 (t0) cc_final: 0.6858 (t0) REVERT: A 249 ARG cc_start: 0.7550 (mtm110) cc_final: 0.7188 (mtp-110) REVERT: A 298 THR cc_start: 0.8451 (m) cc_final: 0.8177 (t) REVERT: A 308 MET cc_start: 0.7522 (mmm) cc_final: 0.6898 (mmm) REVERT: A 310 LYS cc_start: 0.8454 (mmmt) cc_final: 0.7903 (mttm) REVERT: A 312 ASP cc_start: 0.7027 (t70) cc_final: 0.6107 (t0) REVERT: A 314 ARG cc_start: 0.7656 (mtt90) cc_final: 0.7099 (mtt90) REVERT: A 344 LYS cc_start: 0.8248 (ttmt) cc_final: 0.7848 (mmtp) REVERT: A 383 MET cc_start: 0.5790 (tmm) cc_final: 0.5470 (tmm) REVERT: A 384 LEU cc_start: 0.7491 (mm) cc_final: 0.7211 (mm) REVERT: A 386 ASN cc_start: 0.7380 (t0) cc_final: 0.7094 (t0) REVERT: A 390 ILE cc_start: 0.8389 (mm) cc_final: 0.8024 (tt) REVERT: A 419 MET cc_start: 0.6602 (mmm) cc_final: 0.6122 (mmp) REVERT: A 430 ASP cc_start: 0.7244 (t70) cc_final: 0.6760 (t70) REVERT: A 431 MET cc_start: 0.7677 (mmp) cc_final: 0.7353 (mmp) REVERT: J 6 HIS cc_start: 0.7719 (t70) cc_final: 0.6854 (t70) REVERT: J 22 GLU cc_start: 0.6859 (tm-30) cc_final: 0.6319 (tm-30) REVERT: J 48 ASN cc_start: 0.6960 (p0) cc_final: 0.6659 (p0) REVERT: J 100 ASN cc_start: 0.6607 (t0) cc_final: 0.6179 (t0) REVERT: J 134 GLN cc_start: 0.6844 (tt0) cc_final: 0.6346 (pt0) REVERT: J 151 LEU cc_start: 0.8408 (tt) cc_final: 0.8168 (tt) REVERT: J 158 GLU cc_start: 0.7736 (tm-30) cc_final: 0.6790 (tm-30) REVERT: J 167 PHE cc_start: 0.7396 (m-80) cc_final: 0.7141 (m-80) REVERT: J 174 LYS cc_start: 0.7642 (mppt) cc_final: 0.7427 (mppt) REVERT: J 181 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7095 (mt-10) REVERT: J 184 ASN cc_start: 0.7882 (m-40) cc_final: 0.7591 (m-40) REVERT: J 187 LEU cc_start: 0.8045 (mt) cc_final: 0.7798 (mm) REVERT: J 195 ASN cc_start: 0.7328 (m-40) cc_final: 0.6843 (m110) REVERT: J 204 ASN cc_start: 0.7994 (m110) cc_final: 0.7787 (m110) REVERT: J 225 LEU cc_start: 0.7921 (mt) cc_final: 0.7524 (mp) REVERT: J 259 PRO cc_start: 0.8868 (Cg_endo) cc_final: 0.8536 (Cg_exo) REVERT: J 266 PHE cc_start: 0.7364 (m-80) cc_final: 0.6733 (m-10) REVERT: J 267 MET cc_start: 0.7186 (ttp) cc_final: 0.6590 (ttp) REVERT: J 276 ARG cc_start: 0.7343 (tpt90) cc_final: 0.6873 (tpt90) REVERT: J 290 THR cc_start: 0.8015 (m) cc_final: 0.6281 (p) REVERT: J 293 MET cc_start: 0.7070 (ttt) cc_final: 0.6599 (ttt) REVERT: J 294 PHE cc_start: 0.7716 (m-80) cc_final: 0.7412 (m-10) REVERT: J 295 ASP cc_start: 0.7421 (t70) cc_final: 0.7131 (t70) REVERT: J 299 MET cc_start: 0.6287 (mmp) cc_final: 0.5747 (mmp) REVERT: J 300 MET cc_start: 0.7676 (mmm) cc_final: 0.7418 (mtt) REVERT: J 318 ARG cc_start: 0.6795 (ttm170) cc_final: 0.5719 (mtm-85) REVERT: J 328 GLU cc_start: 0.6933 (mp0) cc_final: 0.6584 (mp0) REVERT: J 329 GLN cc_start: 0.7641 (mm-40) cc_final: 0.6365 (mt0) REVERT: J 330 MET cc_start: 0.7153 (mmp) cc_final: 0.6804 (mmt) REVERT: J 331 LEU cc_start: 0.8724 (tt) cc_final: 0.8340 (mm) REVERT: J 332 ASN cc_start: 0.8059 (m-40) cc_final: 0.7718 (m-40) REVERT: J 337 ASN cc_start: 0.7606 (m-40) cc_final: 0.7316 (t0) REVERT: J 421 GLU cc_start: 0.7547 (pt0) cc_final: 0.6777 (pt0) REVERT: J 423 GLN cc_start: 0.8248 (tp-100) cc_final: 0.7597 (tp-100) REVERT: S 9 ILE cc_start: 0.7257 (mt) cc_final: 0.7004 (mt) REVERT: S 82 PHE cc_start: 0.6882 (p90) cc_final: 0.6226 (p90) REVERT: S 116 PHE cc_start: 0.6153 (m-80) cc_final: 0.5786 (m-80) REVERT: S 119 ILE cc_start: 0.7723 (mt) cc_final: 0.7514 (pt) REVERT: S 122 MET cc_start: 0.4204 (mmm) cc_final: 0.3885 (mmm) REVERT: S 154 SER cc_start: 0.7071 (t) cc_final: 0.6844 (t) REVERT: S 166 LYS cc_start: 0.7841 (tmmt) cc_final: 0.7338 (tmmt) REVERT: S 181 ASP cc_start: 0.7921 (m-30) cc_final: 0.7639 (m-30) REVERT: S 191 HIS cc_start: 0.4646 (m-70) cc_final: 0.4400 (m-70) REVERT: S 197 MET cc_start: 0.6409 (mmm) cc_final: 0.6127 (mmm) REVERT: S 206 SER cc_start: 0.7303 (m) cc_final: 0.6741 (t) REVERT: S 226 LYS cc_start: 0.6324 (mtmt) cc_final: 0.6086 (mtmt) REVERT: S 253 ASN cc_start: 0.6677 (p0) cc_final: 0.6275 (m-40) REVERT: S 265 ILE cc_start: 0.7817 (mm) cc_final: 0.7524 (mt) REVERT: S 282 MET cc_start: 0.8021 (tpt) cc_final: 0.7114 (tpt) REVERT: S 286 LEU cc_start: 0.7967 (mm) cc_final: 0.7527 (mm) REVERT: B 20 CYS cc_start: 0.8288 (t) cc_final: 0.7841 (t) REVERT: B 22 GLU cc_start: 0.7406 (tm-30) cc_final: 0.7096 (tm-30) REVERT: B 30 ILE cc_start: 0.7658 (mm) cc_final: 0.7354 (mm) REVERT: B 56 ASN cc_start: 0.7560 (t0) cc_final: 0.7307 (t0) REVERT: B 91 GLN cc_start: 0.7924 (mm110) cc_final: 0.7418 (mp10) REVERT: B 113 HIS cc_start: 0.7395 (t-90) cc_final: 0.6724 (t-170) REVERT: B 121 ILE cc_start: 0.8634 (pt) cc_final: 0.8141 (pt) REVERT: B 131 LEU cc_start: 0.8428 (mm) cc_final: 0.7902 (mt) REVERT: B 134 GLN cc_start: 0.8108 (tm-30) cc_final: 0.7655 (tm-30) REVERT: B 144 PHE cc_start: 0.7708 (m-80) cc_final: 0.7506 (m-10) REVERT: B 162 ARG cc_start: 0.8041 (mtp180) cc_final: 0.7460 (mmm-85) REVERT: B 166 ASP cc_start: 0.8027 (t70) cc_final: 0.7628 (t70) REVERT: B 177 ILE cc_start: 0.6971 (mm) cc_final: 0.6718 (mm) REVERT: B 192 ASN cc_start: 0.8018 (m-40) cc_final: 0.7671 (m-40) REVERT: B 194 ILE cc_start: 0.8688 (tt) cc_final: 0.8477 (tt) REVERT: B 195 LEU cc_start: 0.8486 (mt) cc_final: 0.8227 (mp) REVERT: B 209 MET cc_start: 0.6916 (mmm) cc_final: 0.6510 (mmm) REVERT: B 213 GLU cc_start: 0.6825 (pt0) cc_final: 0.6439 (pt0) REVERT: B 217 ASP cc_start: 0.7734 (t0) cc_final: 0.7492 (t0) REVERT: B 230 TYR cc_start: 0.7527 (m-10) cc_final: 0.6986 (m-10) REVERT: B 235 ARG cc_start: 0.7267 (mtt-85) cc_final: 0.6995 (mmt-90) REVERT: B 240 ILE cc_start: 0.7045 (tt) cc_final: 0.6550 (pt) REVERT: B 273 PHE cc_start: 0.7956 (m-80) cc_final: 0.7587 (m-80) REVERT: B 277 THR cc_start: 0.7995 (t) cc_final: 0.7358 (p) REVERT: B 306 ASN cc_start: 0.8361 (m-40) cc_final: 0.7636 (m110) REVERT: B 323 LEU cc_start: 0.8529 (mp) cc_final: 0.8206 (mp) REVERT: B 335 ASN cc_start: 0.7997 (m-40) cc_final: 0.7579 (m110) REVERT: B 382 CYS cc_start: 0.7889 (t) cc_final: 0.7133 (t) REVERT: B 383 MET cc_start: 0.7238 (tmm) cc_final: 0.6871 (tmm) REVERT: B 386 ASN cc_start: 0.7401 (t0) cc_final: 0.6789 (t0) REVERT: B 435 GLU cc_start: 0.7588 (tp30) cc_final: 0.7236 (tp30) REVERT: K 1 MET cc_start: 0.7458 (mmp) cc_final: 0.7139 (mmp) REVERT: K 11 GLN cc_start: 0.5151 (pt0) cc_final: 0.4899 (tt0) REVERT: K 36 TYR cc_start: 0.7225 (t80) cc_final: 0.6942 (t80) REVERT: K 42 LEU cc_start: 0.8131 (mt) cc_final: 0.7639 (tp) REVERT: K 45 GLU cc_start: 0.6477 (tp30) cc_final: 0.6183 (tp30) REVERT: K 47 ILE cc_start: 0.7381 (tt) cc_final: 0.7115 (tt) REVERT: K 53 GLU cc_start: 0.6089 (tm-30) cc_final: 0.5888 (tm-30) REVERT: K 59 TYR cc_start: 0.7171 (m-80) cc_final: 0.6669 (m-80) REVERT: K 73 MET cc_start: 0.7884 (mmt) cc_final: 0.7599 (mmt) REVERT: K 113 VAL cc_start: 0.7574 (p) cc_final: 0.7117 (m) REVERT: K 128 ASP cc_start: 0.5920 (t70) cc_final: 0.5591 (t0) REVERT: K 151 LEU cc_start: 0.8138 (tt) cc_final: 0.7915 (tt) REVERT: K 154 LYS cc_start: 0.7525 (mttp) cc_final: 0.7201 (mttp) REVERT: K 158 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7168 (mm-30) REVERT: K 161 ASP cc_start: 0.7786 (m-30) cc_final: 0.7559 (m-30) REVERT: K 164 MET cc_start: 0.7094 (tpt) cc_final: 0.6735 (tpt) REVERT: K 167 PHE cc_start: 0.7025 (m-80) cc_final: 0.6658 (m-80) REVERT: K 174 LYS cc_start: 0.7888 (mppt) cc_final: 0.7551 (mppt) REVERT: K 178 THR cc_start: 0.7857 (p) cc_final: 0.7321 (p) REVERT: K 181 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6962 (mt-10) REVERT: K 184 ASN cc_start: 0.8538 (m-40) cc_final: 0.8140 (t0) REVERT: K 192 LEU cc_start: 0.7862 (mt) cc_final: 0.7067 (mt) REVERT: K 245 GLN cc_start: 0.7937 (mt0) cc_final: 0.7531 (mt0) REVERT: K 257 MET cc_start: 0.6821 (mtt) cc_final: 0.6227 (mtt) REVERT: K 264 HIS cc_start: 0.7308 (p-80) cc_final: 0.6740 (p-80) REVERT: K 267 MET cc_start: 0.7546 (ttm) cc_final: 0.7021 (ttm) REVERT: K 276 ARG cc_start: 0.7121 (tpt90) cc_final: 0.6664 (tpt90) REVERT: K 294 PHE cc_start: 0.6300 (m-80) cc_final: 0.5782 (m-80) REVERT: K 323 MET cc_start: 0.7520 (mmm) cc_final: 0.6503 (tmm) REVERT: K 329 GLN cc_start: 0.7344 (mm-40) cc_final: 0.6932 (mm-40) REVERT: K 355 ASP cc_start: 0.7595 (m-30) cc_final: 0.7277 (m-30) REVERT: K 376 GLU cc_start: 0.7113 (mp0) cc_final: 0.6874 (mp0) REVERT: K 385 PHE cc_start: 0.7919 (t80) cc_final: 0.7447 (t80) REVERT: K 390 ARG cc_start: 0.7515 (tmt170) cc_final: 0.6703 (ttp80) REVERT: K 403 MET cc_start: 0.7511 (mmm) cc_final: 0.7253 (mmt) REVERT: K 406 MET cc_start: 0.6728 (ptm) cc_final: 0.6071 (tmm) REVERT: K 407 GLU cc_start: 0.7615 (mt-10) cc_final: 0.6766 (mt-10) REVERT: T 37 ASP cc_start: 0.6334 (p0) cc_final: 0.5859 (p0) REVERT: T 59 GLU cc_start: 0.7499 (mt-10) cc_final: 0.6821 (mm-30) REVERT: T 77 TYR cc_start: 0.7037 (m-80) cc_final: 0.6728 (m-80) REVERT: T 120 TYR cc_start: 0.6141 (m-10) cc_final: 0.5499 (m-80) REVERT: T 147 ASP cc_start: 0.7338 (t0) cc_final: 0.6595 (t0) REVERT: T 180 MET cc_start: 0.6071 (mpp) cc_final: 0.5738 (mpp) REVERT: T 256 LYS cc_start: 0.7476 (ttpt) cc_final: 0.7260 (ttpp) REVERT: T 282 MET cc_start: 0.7886 (tpt) cc_final: 0.7502 (tpt) REVERT: T 284 ARG cc_start: 0.7358 (mmm160) cc_final: 0.7019 (mmm-85) REVERT: T 307 TYR cc_start: 0.7106 (t80) cc_final: 0.6239 (t80) REVERT: T 311 GLU cc_start: 0.7494 (pm20) cc_final: 0.7109 (pm20) REVERT: T 312 THR cc_start: 0.5943 (m) cc_final: 0.5544 (p) REVERT: C 14 VAL cc_start: 0.7881 (t) cc_final: 0.7377 (t) REVERT: C 18 ASN cc_start: 0.7658 (m-40) cc_final: 0.7240 (m-40) REVERT: C 31 GLN cc_start: 0.6527 (tm-30) cc_final: 0.6219 (tm-30) REVERT: C 56 ASN cc_start: 0.7727 (t0) cc_final: 0.7400 (t0) REVERT: C 81 ILE cc_start: 0.7737 (mm) cc_final: 0.7526 (mm) REVERT: C 91 GLN cc_start: 0.8204 (mp10) cc_final: 0.7981 (mp10) REVERT: C 96 GLU cc_start: 0.6821 (tt0) cc_final: 0.6363 (tt0) REVERT: C 107 ASN cc_start: 0.6922 (m-40) cc_final: 0.6455 (m110) REVERT: C 189 GLU cc_start: 0.7429 (pm20) cc_final: 0.6953 (pm20) REVERT: C 195 LEU cc_start: 0.8400 (mm) cc_final: 0.8138 (mm) REVERT: C 209 MET cc_start: 0.7105 (mmm) cc_final: 0.6647 (mmm) REVERT: C 260 GLU cc_start: 0.7738 (mp0) cc_final: 0.7485 (mp0) REVERT: C 265 LEU cc_start: 0.7458 (mt) cc_final: 0.7100 (mm) REVERT: C 277 THR cc_start: 0.8355 (t) cc_final: 0.7295 (p) REVERT: C 326 ARG cc_start: 0.7733 (mmm-85) cc_final: 0.7092 (mtt180) REVERT: C 350 VAL cc_start: 0.7836 (t) cc_final: 0.7394 (m) REVERT: C 379 ARG cc_start: 0.7593 (ptp90) cc_final: 0.7266 (mtp180) REVERT: C 383 MET cc_start: 0.7128 (tmm) cc_final: 0.6735 (tmm) REVERT: C 394 TRP cc_start: 0.7878 (m100) cc_final: 0.7611 (m100) REVERT: C 415 VAL cc_start: 0.6928 (p) cc_final: 0.6703 (p) REVERT: C 431 MET cc_start: 0.6849 (tpp) cc_final: 0.5844 (tpp) REVERT: C 437 ASP cc_start: 0.7618 (m-30) cc_final: 0.7256 (m-30) REVERT: L 3 GLU cc_start: 0.7214 (mm-30) cc_final: 0.6808 (mm-30) REVERT: L 11 GLN cc_start: 0.6479 (mt0) cc_final: 0.5999 (tt0) REVERT: L 19 LYS cc_start: 0.8227 (mmpt) cc_final: 0.7833 (mmpt) REVERT: L 24 ILE cc_start: 0.8348 (pt) cc_final: 0.7850 (mt) REVERT: L 72 THR cc_start: 0.8348 (p) cc_final: 0.7681 (p) REVERT: L 73 MET cc_start: 0.7753 (mmt) cc_final: 0.6963 (mmt) REVERT: L 74 ASP cc_start: 0.7197 (m-30) cc_final: 0.6905 (m-30) REVERT: L 151 LEU cc_start: 0.7966 (tp) cc_final: 0.7716 (tp) REVERT: L 154 LYS cc_start: 0.7951 (ttmm) cc_final: 0.7526 (mtpp) REVERT: L 164 MET cc_start: 0.7611 (tpp) cc_final: 0.7060 (tpp) REVERT: L 165 ASN cc_start: 0.7776 (t0) cc_final: 0.7478 (t0) REVERT: L 174 LYS cc_start: 0.7997 (mppt) cc_final: 0.7737 (mppt) REVERT: L 184 ASN cc_start: 0.8589 (m110) cc_final: 0.7793 (t0) REVERT: L 213 ARG cc_start: 0.6051 (mtt180) cc_final: 0.5454 (mtt180) REVERT: L 215 LEU cc_start: 0.7655 (mm) cc_final: 0.7434 (mm) REVERT: L 233 MET cc_start: 0.7879 (mtm) cc_final: 0.7586 (mtm) REVERT: L 257 MET cc_start: 0.6811 (mtp) cc_final: 0.6482 (mtp) REVERT: L 264 HIS cc_start: 0.7829 (p-80) cc_final: 0.7569 (p-80) REVERT: L 276 ARG cc_start: 0.7105 (tpt90) cc_final: 0.6839 (tpt90) REVERT: L 289 LEU cc_start: 0.7810 (mp) cc_final: 0.7427 (mm) REVERT: L 296 SER cc_start: 0.8369 (m) cc_final: 0.8117 (t) REVERT: L 321 MET cc_start: 0.8310 (pmm) cc_final: 0.8037 (pmm) REVERT: L 327 ASP cc_start: 0.7143 (m-30) cc_final: 0.6887 (m-30) REVERT: L 329 GLN cc_start: 0.7220 (mt0) cc_final: 0.6909 (mt0) REVERT: L 330 MET cc_start: 0.6981 (mmp) cc_final: 0.6731 (mmm) REVERT: L 348 ASN cc_start: 0.8340 (m-40) cc_final: 0.8070 (m-40) REVERT: L 376 GLU cc_start: 0.7293 (mp0) cc_final: 0.6920 (mp0) REVERT: L 384 GLN cc_start: 0.7094 (mt0) cc_final: 0.6621 (mp10) REVERT: L 403 MET cc_start: 0.7526 (mmt) cc_final: 0.6499 (mmt) REVERT: L 406 MET cc_start: 0.7043 (ppp) cc_final: 0.5754 (ppp) REVERT: L 407 GLU cc_start: 0.7030 (tt0) cc_final: 0.6521 (tt0) REVERT: L 410 GLU cc_start: 0.8185 (mt-10) cc_final: 0.7529 (mt-10) REVERT: U 12 MET cc_start: 0.4562 (mtt) cc_final: 0.4180 (mtt) REVERT: U 16 ARG cc_start: 0.6622 (ptt90) cc_final: 0.6192 (ptt90) REVERT: U 77 TYR cc_start: 0.6700 (m-80) cc_final: 0.6446 (m-80) REVERT: U 120 TYR cc_start: 0.7339 (m-80) cc_final: 0.6880 (m-80) REVERT: U 147 ASP cc_start: 0.7819 (m-30) cc_final: 0.7429 (m-30) REVERT: U 247 VAL cc_start: 0.7759 (m) cc_final: 0.7536 (p) REVERT: U 261 LEU cc_start: 0.6537 (tp) cc_final: 0.6322 (tp) REVERT: U 278 ARG cc_start: 0.6781 (mtt-85) cc_final: 0.6538 (ttm170) REVERT: U 282 MET cc_start: 0.8043 (tpt) cc_final: 0.7217 (tpt) REVERT: U 286 LEU cc_start: 0.7675 (mm) cc_final: 0.7432 (mm) REVERT: U 307 TYR cc_start: 0.6912 (t80) cc_final: 0.5996 (t80) REVERT: D 22 GLU cc_start: 0.7373 (tm-30) cc_final: 0.6919 (tm-30) REVERT: D 36 MET cc_start: 0.7525 (mmm) cc_final: 0.7256 (mmp) REVERT: D 70 ARG cc_start: 0.8261 (ttp-110) cc_final: 0.8019 (ttm-80) REVERT: D 91 GLN cc_start: 0.7864 (mp10) cc_final: 0.7506 (mp10) REVERT: D 96 GLU cc_start: 0.7538 (tt0) cc_final: 0.7297 (pt0) REVERT: D 108 ASN cc_start: 0.6860 (t0) cc_final: 0.6489 (t0) REVERT: D 155 PHE cc_start: 0.7267 (t80) cc_final: 0.6726 (t80) REVERT: D 160 MET cc_start: 0.8008 (mmm) cc_final: 0.7523 (mmm) REVERT: D 161 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6814 (tm-30) REVERT: D 171 SER cc_start: 0.6819 (m) cc_final: 0.6464 (p) REVERT: D 185 THR cc_start: 0.7824 (p) cc_final: 0.7611 (p) REVERT: D 189 GLU cc_start: 0.7451 (pm20) cc_final: 0.7128 (pm20) REVERT: D 197 THR cc_start: 0.8419 (p) cc_final: 0.7931 (t) REVERT: D 205 ASP cc_start: 0.6537 (m-30) cc_final: 0.6303 (m-30) REVERT: D 209 MET cc_start: 0.7274 (mpp) cc_final: 0.6722 (mpp) REVERT: D 220 ARG cc_start: 0.7980 (ttp80) cc_final: 0.7536 (ttp80) REVERT: D 230 TYR cc_start: 0.7115 (m-10) cc_final: 0.6676 (m-80) REVERT: D 254 LEU cc_start: 0.7353 (tp) cc_final: 0.7148 (tp) REVERT: D 260 GLU cc_start: 0.7368 (mp0) cc_final: 0.7009 (mp0) REVERT: D 261 PHE cc_start: 0.8105 (m-10) cc_final: 0.7663 (m-10) REVERT: D 314 ARG cc_start: 0.8049 (mtt90) cc_final: 0.6993 (mtt90) REVERT: D 322 CYS cc_start: 0.8130 (t) cc_final: 0.7878 (t) REVERT: D 323 LEU cc_start: 0.8211 (mp) cc_final: 0.7742 (mp) REVERT: D 348 GLN cc_start: 0.8556 (pt0) cc_final: 0.8308 (pt0) REVERT: D 357 PHE cc_start: 0.7898 (m-80) cc_final: 0.7668 (m-80) REVERT: D 358 LYS cc_start: 0.8343 (tppt) cc_final: 0.7839 (tppt) REVERT: D 363 TYR cc_start: 0.7997 (m-80) cc_final: 0.7276 (m-80) REVERT: D 379 ARG cc_start: 0.7692 (ptp90) cc_final: 0.7378 (mtp180) REVERT: D 382 CYS cc_start: 0.7792 (t) cc_final: 0.6895 (m) REVERT: D 383 MET cc_start: 0.6953 (tmm) cc_final: 0.6099 (tmm) REVERT: D 385 SER cc_start: 0.7756 (p) cc_final: 0.7448 (p) REVERT: D 407 LYS cc_start: 0.7870 (mmmm) cc_final: 0.7668 (mmmm) REVERT: M 6 HIS cc_start: 0.8097 (t70) cc_final: 0.7628 (t70) REVERT: M 8 GLN cc_start: 0.6733 (mt0) cc_final: 0.6358 (mt0) REVERT: M 14 ASN cc_start: 0.6734 (m110) cc_final: 0.6076 (m-40) REVERT: M 15 GLN cc_start: 0.8036 (mm-40) cc_final: 0.7680 (tp-100) REVERT: M 19 LYS cc_start: 0.7905 (tppt) cc_final: 0.7563 (tppt) REVERT: M 31 ASP cc_start: 0.7309 (t70) cc_final: 0.6717 (t70) REVERT: M 45 GLU cc_start: 0.7274 (pp20) cc_final: 0.6648 (tm-30) REVERT: M 73 MET cc_start: 0.7577 (mmt) cc_final: 0.7183 (mmt) REVERT: M 74 ASP cc_start: 0.7283 (m-30) cc_final: 0.6881 (m-30) REVERT: M 159 TYR cc_start: 0.7974 (m-80) cc_final: 0.7661 (m-80) REVERT: M 165 ASN cc_start: 0.7115 (t0) cc_final: 0.6682 (t0) REVERT: M 170 MET cc_start: 0.7433 (mtm) cc_final: 0.7088 (mpp) REVERT: M 174 LYS cc_start: 0.7922 (mppt) cc_final: 0.7388 (mppt) REVERT: M 181 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7088 (mt-10) REVERT: M 210 ILE cc_start: 0.7437 (mm) cc_final: 0.7211 (mm) REVERT: M 256 ASN cc_start: 0.8512 (m-40) cc_final: 0.7997 (m110) REVERT: M 257 MET cc_start: 0.7694 (tpt) cc_final: 0.7047 (tpp) REVERT: M 267 MET cc_start: 0.7374 (ttp) cc_final: 0.6982 (ttp) REVERT: M 280 GLN cc_start: 0.7025 (pm20) cc_final: 0.6542 (pm20) REVERT: M 288 GLU cc_start: 0.7419 (tt0) cc_final: 0.7088 (tt0) REVERT: M 289 LEU cc_start: 0.7874 (mp) cc_final: 0.7571 (mp) REVERT: M 290 THR cc_start: 0.7663 (m) cc_final: 0.7278 (p) REVERT: M 295 ASP cc_start: 0.7537 (t70) cc_final: 0.7133 (t70) REVERT: M 296 SER cc_start: 0.8337 (m) cc_final: 0.7883 (p) REVERT: M 307 HIS cc_start: 0.7917 (m90) cc_final: 0.7475 (m90) REVERT: M 312 THR cc_start: 0.7763 (t) cc_final: 0.7398 (p) REVERT: M 316 ILE cc_start: 0.8331 (mp) cc_final: 0.8027 (mp) REVERT: M 323 MET cc_start: 0.7410 (mmm) cc_final: 0.7023 (tpp) REVERT: M 327 ASP cc_start: 0.7593 (m-30) cc_final: 0.7051 (m-30) REVERT: M 330 MET cc_start: 0.6941 (mmp) cc_final: 0.6611 (mmp) REVERT: M 355 ASP cc_start: 0.7739 (m-30) cc_final: 0.7038 (t0) REVERT: M 362 LYS cc_start: 0.7269 (tppt) cc_final: 0.6489 (tppt) REVERT: M 366 THR cc_start: 0.7732 (m) cc_final: 0.7214 (p) REVERT: M 406 MET cc_start: 0.6923 (ptm) cc_final: 0.6407 (ptm) REVERT: M 412 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6830 (tm-30) REVERT: M 416 ASN cc_start: 0.6147 (m110) cc_final: 0.5712 (m110) REVERT: V 48 PHE cc_start: 0.5847 (m-80) cc_final: 0.5256 (m-80) REVERT: V 59 GLU cc_start: 0.6741 (pt0) cc_final: 0.6466 (pt0) REVERT: V 60 GLN cc_start: 0.7183 (mt0) cc_final: 0.6783 (tm-30) REVERT: V 127 GLU cc_start: 0.5107 (mp0) cc_final: 0.4735 (mp0) REVERT: V 147 ASP cc_start: 0.7781 (m-30) cc_final: 0.7371 (m-30) REVERT: V 154 SER cc_start: 0.7749 (t) cc_final: 0.7247 (p) REVERT: V 166 LYS cc_start: 0.7317 (tttm) cc_final: 0.7102 (ptmm) REVERT: V 185 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7532 (mt-10) REVERT: V 282 MET cc_start: 0.7969 (tpt) cc_final: 0.7593 (tpt) REVERT: E 14 VAL cc_start: 0.8547 (m) cc_final: 0.8162 (p) REVERT: E 20 CYS cc_start: 0.8367 (t) cc_final: 0.7993 (t) REVERT: E 21 TRP cc_start: 0.8324 (m100) cc_final: 0.8088 (m100) REVERT: E 66 LYS cc_start: 0.6919 (mmmm) cc_final: 0.6261 (mmmm) REVERT: E 73 PHE cc_start: 0.7550 (m-80) cc_final: 0.7047 (m-80) REVERT: E 83 GLU cc_start: 0.7439 (tm-30) cc_final: 0.7034 (tm-30) REVERT: E 107 ASN cc_start: 0.6725 (m-40) cc_final: 0.6435 (m-40) REVERT: E 108 ASN cc_start: 0.7294 (t0) cc_final: 0.6938 (t0) REVERT: E 118 LYS cc_start: 0.7808 (mttt) cc_final: 0.7473 (mttt) REVERT: E 160 MET cc_start: 0.7619 (mmm) cc_final: 0.7288 (mmp) REVERT: E 192 ASN cc_start: 0.7337 (m110) cc_final: 0.6706 (m110) REVERT: E 218 ILE cc_start: 0.8286 (mt) cc_final: 0.7958 (mt) REVERT: E 222 ASN cc_start: 0.8114 (m110) cc_final: 0.7769 (m110) REVERT: E 223 LEU cc_start: 0.8002 (tp) cc_final: 0.7384 (tp) REVERT: E 232 ASN cc_start: 0.6912 (m110) cc_final: 0.6708 (m110) REVERT: E 233 LEU cc_start: 0.7542 (mp) cc_final: 0.7252 (mp) REVERT: E 237 ILE cc_start: 0.7885 (mt) cc_final: 0.7622 (tp) REVERT: E 244 ILE cc_start: 0.6906 (tt) cc_final: 0.6583 (pt) REVERT: E 289 HIS cc_start: 0.6452 (m90) cc_final: 0.6135 (m90) REVERT: E 294 VAL cc_start: 0.8665 (m) cc_final: 0.8167 (p) REVERT: E 308 MET cc_start: 0.7881 (mmm) cc_final: 0.7509 (mmm) REVERT: E 312 ASP cc_start: 0.7447 (t70) cc_final: 0.5286 (t70) REVERT: E 314 ARG cc_start: 0.7793 (mtt90) cc_final: 0.7067 (mtt90) REVERT: E 333 ASP cc_start: 0.7661 (p0) cc_final: 0.7324 (p0) REVERT: E 379 ARG cc_start: 0.8252 (ptp-170) cc_final: 0.7774 (mtm-85) REVERT: E 385 SER cc_start: 0.7154 (m) cc_final: 0.6916 (m) REVERT: E 386 ASN cc_start: 0.7456 (t0) cc_final: 0.7024 (t0) REVERT: E 390 ILE cc_start: 0.8639 (mm) cc_final: 0.8335 (tp) REVERT: E 394 TRP cc_start: 0.7424 (m100) cc_final: 0.6769 (m100) REVERT: E 407 LYS cc_start: 0.8800 (mtpt) cc_final: 0.8597 (mtpt) REVERT: E 424 PHE cc_start: 0.7278 (m-80) cc_final: 0.6711 (m-80) REVERT: E 436 LYS cc_start: 0.8192 (pptt) cc_final: 0.7883 (pptt) REVERT: N 21 TRP cc_start: 0.7690 (m100) cc_final: 0.7004 (m100) REVERT: N 22 GLU cc_start: 0.7045 (tp30) cc_final: 0.6742 (tp30) REVERT: N 24 ILE cc_start: 0.7219 (pt) cc_final: 0.6996 (pt) REVERT: N 53 GLU cc_start: 0.6445 (tm-30) cc_final: 0.6207 (tm-30) REVERT: N 62 ARG cc_start: 0.6432 (mtm-85) cc_final: 0.5962 (mpp80) REVERT: N 83 GLN cc_start: 0.7517 (mp-120) cc_final: 0.7188 (mm-40) REVERT: N 86 ARG cc_start: 0.5483 (tpt170) cc_final: 0.3453 (mmt90) REVERT: N 92 PHE cc_start: 0.7499 (p90) cc_final: 0.7005 (p90) REVERT: N 100 ASN cc_start: 0.6804 (t0) cc_final: 0.6223 (t0) REVERT: N 117 LEU cc_start: 0.7236 (mt) cc_final: 0.6572 (mp) REVERT: N 121 ARG cc_start: 0.7285 (mtm180) cc_final: 0.6681 (mtm-85) REVERT: N 123 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7622 (tp30) REVERT: N 134 GLN cc_start: 0.7280 (tt0) cc_final: 0.6804 (pt0) REVERT: N 154 LYS cc_start: 0.8444 (mmtt) cc_final: 0.8017 (mmtm) REVERT: N 161 ASP cc_start: 0.7842 (p0) cc_final: 0.7586 (p0) REVERT: N 164 MET cc_start: 0.7147 (tpp) cc_final: 0.6812 (tpp) REVERT: N 174 LYS cc_start: 0.7773 (mppt) cc_final: 0.7121 (mppt) REVERT: N 181 GLU cc_start: 0.7658 (mt-10) cc_final: 0.6983 (mt-10) REVERT: N 194 GLU cc_start: 0.7279 (mm-30) cc_final: 0.7028 (mm-30) REVERT: N 207 LEU cc_start: 0.8196 (mm) cc_final: 0.7887 (tp) REVERT: N 216 LYS cc_start: 0.6861 (mttt) cc_final: 0.6524 (mttt) REVERT: N 225 LEU cc_start: 0.8398 (mt) cc_final: 0.8052 (mt) REVERT: N 245 GLN cc_start: 0.7071 (mt0) cc_final: 0.6332 (mp10) REVERT: N 257 MET cc_start: 0.6810 (mmm) cc_final: 0.6296 (ttm) REVERT: N 266 PHE cc_start: 0.7374 (m-80) cc_final: 0.5778 (m-80) REVERT: N 270 PHE cc_start: 0.7806 (t80) cc_final: 0.7423 (t80) REVERT: N 276 ARG cc_start: 0.7574 (tpt90) cc_final: 0.7053 (tpt90) REVERT: N 290 THR cc_start: 0.8519 (m) cc_final: 0.8136 (p) REVERT: N 292 GLN cc_start: 0.8437 (tt0) cc_final: 0.8144 (tt0) REVERT: N 335 ASN cc_start: 0.7589 (m110) cc_final: 0.7367 (m110) REVERT: N 336 LYS cc_start: 0.8603 (ptpt) cc_final: 0.8179 (ptpp) REVERT: N 337 ASN cc_start: 0.8065 (m-40) cc_final: 0.7864 (m-40) REVERT: N 338 SER cc_start: 0.8511 (m) cc_final: 0.7963 (t) REVERT: N 353 VAL cc_start: 0.7951 (m) cc_final: 0.7722 (t) REVERT: N 364 SER cc_start: 0.7655 (t) cc_final: 0.7428 (m) REVERT: N 389 PHE cc_start: 0.7334 (t80) cc_final: 0.6966 (t80) REVERT: N 417 ASP cc_start: 0.6435 (m-30) cc_final: 0.5307 (m-30) REVERT: N 420 SER cc_start: 0.7032 (p) cc_final: 0.6608 (t) REVERT: N 421 GLU cc_start: 0.7069 (pt0) cc_final: 0.5773 (pt0) REVERT: N 423 GLN cc_start: 0.8567 (tp40) cc_final: 0.7818 (tp40) REVERT: W 95 MET cc_start: 0.5354 (mmm) cc_final: 0.4674 (mmm) REVERT: W 101 ASP cc_start: 0.6372 (t0) cc_final: 0.5830 (t0) REVERT: W 105 MET cc_start: 0.4307 (ppp) cc_final: 0.4050 (ppp) REVERT: W 122 MET cc_start: 0.3346 (mmm) cc_final: 0.2152 (mtt) REVERT: W 166 LYS cc_start: 0.7824 (tmmt) cc_final: 0.7553 (tmmt) REVERT: W 206 SER cc_start: 0.7394 (m) cc_final: 0.6782 (t) REVERT: W 241 THR cc_start: 0.6848 (p) cc_final: 0.6617 (p) REVERT: W 250 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6976 (mt-10) REVERT: W 253 ASN cc_start: 0.6625 (m110) cc_final: 0.6377 (m110) REVERT: W 274 TYR cc_start: 0.5384 (t80) cc_final: 0.4799 (t80) REVERT: W 280 SER cc_start: 0.6938 (t) cc_final: 0.6640 (p) REVERT: W 282 MET cc_start: 0.7605 (tpt) cc_final: 0.7201 (tpt) REVERT: W 286 LEU cc_start: 0.8051 (mm) cc_final: 0.7792 (mm) REVERT: F 22 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6839 (tp30) REVERT: F 31 GLN cc_start: 0.6679 (mt0) cc_final: 0.6393 (tt0) REVERT: F 118 LYS cc_start: 0.7180 (mtpp) cc_final: 0.6377 (mtpp) REVERT: F 125 LEU cc_start: 0.8159 (pp) cc_final: 0.7949 (tp) REVERT: F 139 GLN cc_start: 0.7376 (mp10) cc_final: 0.6780 (mp10) REVERT: F 178 TYR cc_start: 0.6392 (m-10) cc_final: 0.5660 (m-80) REVERT: F 217 ASP cc_start: 0.7502 (t70) cc_final: 0.6996 (t70) REVERT: F 221 ARG cc_start: 0.7440 (ttp80) cc_final: 0.7008 (ttp80) REVERT: F 233 LEU cc_start: 0.7644 (mp) cc_final: 0.7307 (tt) REVERT: F 250 PHE cc_start: 0.6991 (m-80) cc_final: 0.6738 (m-80) REVERT: F 265 LEU cc_start: 0.7375 (mm) cc_final: 0.7173 (mm) REVERT: F 277 THR cc_start: 0.8081 (t) cc_final: 0.7091 (p) REVERT: F 306 ASN cc_start: 0.8171 (m110) cc_final: 0.7651 (m-40) REVERT: F 308 MET cc_start: 0.7597 (mmm) cc_final: 0.7067 (mmm) REVERT: F 310 LYS cc_start: 0.7685 (mmmt) cc_final: 0.7362 (mmmm) REVERT: F 322 CYS cc_start: 0.7827 (t) cc_final: 0.7380 (t) REVERT: F 342 LYS cc_start: 0.8721 (mtpt) cc_final: 0.7975 (mtmm) REVERT: F 345 ARG cc_start: 0.8520 (mmm160) cc_final: 0.7936 (tpp-160) REVERT: F 379 ARG cc_start: 0.7754 (ptp90) cc_final: 0.7505 (mtm180) REVERT: F 383 MET cc_start: 0.7831 (tmm) cc_final: 0.7213 (tmm) REVERT: F 386 ASN cc_start: 0.7730 (t0) cc_final: 0.6924 (t0) REVERT: O 1 MET cc_start: 0.6166 (mmp) cc_final: 0.5777 (mmp) REVERT: O 31 ASP cc_start: 0.7334 (t70) cc_final: 0.6449 (t70) REVERT: O 32 PRO cc_start: 0.5238 (Cg_exo) cc_final: 0.4843 (Cg_endo) REVERT: O 65 LEU cc_start: 0.7938 (mp) cc_final: 0.7526 (mt) REVERT: O 128 ASP cc_start: 0.6521 (t70) cc_final: 0.6135 (t70) REVERT: O 149 THR cc_start: 0.7631 (p) cc_final: 0.7290 (p) REVERT: O 150 LEU cc_start: 0.8358 (tp) cc_final: 0.7988 (mm) REVERT: O 154 LYS cc_start: 0.7090 (tttm) cc_final: 0.6877 (mtpp) REVERT: O 164 MET cc_start: 0.7060 (tpp) cc_final: 0.6458 (tpp) REVERT: O 170 MET cc_start: 0.7952 (mmm) cc_final: 0.7679 (mmt) REVERT: O 174 LYS cc_start: 0.8173 (mppt) cc_final: 0.7690 (mppt) REVERT: O 191 GLN cc_start: 0.7262 (mp-120) cc_final: 0.6569 (mp-120) REVERT: O 192 LEU cc_start: 0.7400 (mt) cc_final: 0.6905 (mt) REVERT: O 257 MET cc_start: 0.6687 (mmm) cc_final: 0.6339 (mmm) REVERT: O 267 MET cc_start: 0.7616 (ttp) cc_final: 0.7334 (ttp) REVERT: O 280 GLN cc_start: 0.8015 (mp10) cc_final: 0.7789 (mp10) REVERT: O 281 TYR cc_start: 0.7657 (m-80) cc_final: 0.6712 (t80) REVERT: O 293 MET cc_start: 0.6732 (ttm) cc_final: 0.6171 (tpp) REVERT: O 299 MET cc_start: 0.7422 (mmp) cc_final: 0.7105 (mmp) REVERT: O 303 CYS cc_start: 0.5813 (m) cc_final: 0.5067 (m) REVERT: O 329 GLN cc_start: 0.7212 (mm-40) cc_final: 0.6686 (mm-40) REVERT: O 350 LYS cc_start: 0.7503 (tptt) cc_final: 0.7281 (tppt) REVERT: O 367 PHE cc_start: 0.7364 (t80) cc_final: 0.7158 (t80) REVERT: O 388 MET cc_start: 0.4738 (mmt) cc_final: 0.4411 (mmt) REVERT: O 391 ARG cc_start: 0.3339 (ptt180) cc_final: 0.3022 (ptt180) REVERT: O 406 MET cc_start: 0.5511 (ppp) cc_final: 0.4651 (ppp) REVERT: O 417 ASP cc_start: 0.6183 (m-30) cc_final: 0.5317 (t0) REVERT: O 421 GLU cc_start: 0.7265 (pt0) cc_final: 0.6923 (pt0) REVERT: X 59 GLU cc_start: 0.7774 (mt-10) cc_final: 0.6942 (mm-30) REVERT: X 68 LYS cc_start: 0.3011 (mppt) cc_final: 0.2527 (tppt) REVERT: X 105 MET cc_start: 0.4844 (ptp) cc_final: 0.3799 (ptp) REVERT: X 120 TYR cc_start: 0.5743 (m-80) cc_final: 0.5508 (m-80) REVERT: X 185 GLU cc_start: 0.6677 (mt-10) cc_final: 0.6259 (mt-10) REVERT: X 214 GLN cc_start: 0.6610 (mp10) cc_final: 0.5938 (mm-40) REVERT: X 265 ILE cc_start: 0.8034 (mm) cc_final: 0.7827 (mp) REVERT: X 281 LYS cc_start: 0.7744 (ptpt) cc_final: 0.7427 (ptpt) REVERT: X 282 MET cc_start: 0.7639 (tpt) cc_final: 0.7367 (tpp) REVERT: G 3 GLU cc_start: 0.5127 (mp0) cc_final: 0.4616 (mp0) REVERT: G 28 HIS cc_start: 0.7314 (m170) cc_final: 0.6549 (m-70) REVERT: G 56 ASN cc_start: 0.7327 (t0) cc_final: 0.6799 (t0) REVERT: G 83 GLU cc_start: 0.6706 (tm-30) cc_final: 0.6457 (tm-30) REVERT: G 108 ASN cc_start: 0.6584 (t0) cc_final: 0.5763 (t0) REVERT: G 124 VAL cc_start: 0.7956 (m) cc_final: 0.7625 (p) REVERT: G 139 GLN cc_start: 0.7586 (mm-40) cc_final: 0.7278 (mp10) REVERT: G 144 PHE cc_start: 0.7694 (m-80) cc_final: 0.7408 (m-10) REVERT: G 160 MET cc_start: 0.7744 (mmp) cc_final: 0.7364 (tpp) REVERT: G 161 GLU cc_start: 0.7113 (tm-30) cc_final: 0.6673 (tm-30) REVERT: G 182 GLN cc_start: 0.6559 (pm20) cc_final: 0.6354 (pm20) REVERT: G 189 GLU cc_start: 0.7240 (pm20) cc_final: 0.6735 (pm20) REVERT: G 209 MET cc_start: 0.6954 (mpp) cc_final: 0.5455 (mpp) REVERT: G 211 ASP cc_start: 0.6987 (t70) cc_final: 0.6591 (t0) REVERT: G 230 TYR cc_start: 0.6832 (m-80) cc_final: 0.6404 (m-80) REVERT: G 249 ARG cc_start: 0.7705 (ttm110) cc_final: 0.6529 (ptm-80) REVERT: G 261 PHE cc_start: 0.8346 (m-10) cc_final: 0.7891 (m-10) REVERT: G 264 ASN cc_start: 0.7802 (m-40) cc_final: 0.6464 (m-40) REVERT: G 294 VAL cc_start: 0.8021 (p) cc_final: 0.7643 (t) REVERT: G 298 THR cc_start: 0.8126 (m) cc_final: 0.7771 (p) REVERT: G 303 GLU cc_start: 0.7637 (pt0) cc_final: 0.7403 (pt0) REVERT: G 312 ASP cc_start: 0.7114 (t0) cc_final: 0.6851 (t0) REVERT: G 318 TYR cc_start: 0.6771 (m-10) cc_final: 0.6489 (m-10) REVERT: G 324 LEU cc_start: 0.8373 (mp) cc_final: 0.7912 (mp) REVERT: G 342 LYS cc_start: 0.8126 (mttm) cc_final: 0.7836 (mttp) REVERT: G 358 LYS cc_start: 0.7889 (tppp) cc_final: 0.7417 (tppp) REVERT: G 359 VAL cc_start: 0.8245 (t) cc_final: 0.7960 (t) REVERT: G 381 VAL cc_start: 0.7448 (t) cc_final: 0.7247 (t) REVERT: G 382 CYS cc_start: 0.7668 (t) cc_final: 0.6557 (m) REVERT: G 383 MET cc_start: 0.7401 (tmm) cc_final: 0.6646 (tmm) REVERT: G 385 SER cc_start: 0.8069 (t) cc_final: 0.7396 (p) REVERT: G 386 ASN cc_start: 0.7609 (t0) cc_final: 0.6979 (t0) REVERT: G 394 TRP cc_start: 0.7474 (m100) cc_final: 0.7006 (m100) REVERT: G 398 ASP cc_start: 0.7795 (t70) cc_final: 0.7499 (t0) REVERT: G 413 TRP cc_start: 0.7240 (m100) cc_final: 0.6937 (m100) REVERT: G 429 GLU cc_start: 0.7239 (tp30) cc_final: 0.6584 (pp20) REVERT: G 430 ASP cc_start: 0.6773 (t70) cc_final: 0.6545 (t0) REVERT: P 15 GLN cc_start: 0.7942 (mm-40) cc_final: 0.7610 (tp40) REVERT: P 22 GLU cc_start: 0.7239 (tm-30) cc_final: 0.6745 (tm-30) REVERT: P 65 LEU cc_start: 0.7769 (mp) cc_final: 0.7379 (mt) REVERT: P 74 ASP cc_start: 0.7391 (m-30) cc_final: 0.7007 (m-30) REVERT: P 121 ARG cc_start: 0.7377 (mtm110) cc_final: 0.6987 (mtm110) REVERT: P 123 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8429 (mm-30) REVERT: P 157 GLU cc_start: 0.7592 (tp30) cc_final: 0.7140 (tp30) REVERT: P 170 MET cc_start: 0.7649 (ptm) cc_final: 0.7288 (ptp) REVERT: P 174 LYS cc_start: 0.7781 (mppt) cc_final: 0.7278 (mppt) REVERT: P 257 MET cc_start: 0.7626 (tpp) cc_final: 0.7404 (tpp) REVERT: P 292 GLN cc_start: 0.8272 (tm-30) cc_final: 0.7797 (tm-30) REVERT: P 293 MET cc_start: 0.7698 (ttm) cc_final: 0.7368 (ttm) REVERT: P 295 ASP cc_start: 0.7910 (t70) cc_final: 0.7562 (t0) REVERT: P 296 SER cc_start: 0.8384 (m) cc_final: 0.7929 (t) REVERT: P 303 CYS cc_start: 0.7670 (m) cc_final: 0.7354 (m) REVERT: P 323 MET cc_start: 0.7841 (mmm) cc_final: 0.6825 (tpp) REVERT: P 327 ASP cc_start: 0.7723 (m-30) cc_final: 0.7313 (m-30) REVERT: P 330 MET cc_start: 0.7197 (mmp) cc_final: 0.6761 (mmp) REVERT: P 331 LEU cc_start: 0.7550 (tp) cc_final: 0.7323 (tp) REVERT: P 337 ASN cc_start: 0.8236 (m110) cc_final: 0.7885 (m110) REVERT: P 362 LYS cc_start: 0.7258 (tppp) cc_final: 0.6456 (tppp) REVERT: P 379 LYS cc_start: 0.7292 (ttmt) cc_final: 0.6878 (ttpp) REVERT: P 385 PHE cc_start: 0.8088 (t80) cc_final: 0.7697 (t80) REVERT: P 404 ASP cc_start: 0.8212 (t70) cc_final: 0.7413 (t70) REVERT: P 407 GLU cc_start: 0.5943 (mt-10) cc_final: 0.5592 (mt-10) REVERT: P 410 GLU cc_start: 0.7218 (mt-10) cc_final: 0.6829 (mt-10) REVERT: P 412 GLU cc_start: 0.7611 (tm-30) cc_final: 0.7029 (tm-30) REVERT: P 417 ASP cc_start: 0.7347 (m-30) cc_final: 0.6059 (t0) REVERT: Z 9 ILE cc_start: 0.7034 (mp) cc_final: 0.6812 (mp) REVERT: Z 98 LYS cc_start: 0.5640 (ttmt) cc_final: 0.5328 (ttmt) REVERT: Z 105 MET cc_start: 0.5194 (ptt) cc_final: 0.4919 (ptm) REVERT: Z 120 TYR cc_start: 0.5335 (m-10) cc_final: 0.5047 (m-10) REVERT: Z 154 SER cc_start: 0.7812 (t) cc_final: 0.7538 (t) REVERT: Z 166 LYS cc_start: 0.7270 (tmmt) cc_final: 0.5923 (mttp) REVERT: Z 180 MET cc_start: 0.6019 (mpp) cc_final: 0.5378 (mpp) REVERT: Z 185 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7163 (mt-10) REVERT: Z 198 ASN cc_start: 0.5000 (t0) cc_final: 0.4556 (t0) REVERT: Z 199 GLU cc_start: 0.6223 (pm20) cc_final: 0.5889 (pm20) REVERT: Z 220 GLU cc_start: 0.8276 (tp30) cc_final: 0.7346 (tp30) REVERT: Z 256 LYS cc_start: 0.6313 (mmmm) cc_final: 0.6037 (mmmm) REVERT: Z 261 LEU cc_start: 0.6930 (tp) cc_final: 0.6707 (tp) REVERT: Z 274 TYR cc_start: 0.3931 (t80) cc_final: 0.2737 (t80) REVERT: Z 278 ARG cc_start: 0.6766 (mtt-85) cc_final: 0.5969 (mtt-85) REVERT: Z 282 MET cc_start: 0.8060 (tpt) cc_final: 0.7622 (tpt) REVERT: H 28 HIS cc_start: 0.7515 (m90) cc_final: 0.7292 (m90) REVERT: H 70 ARG cc_start: 0.7221 (ttm170) cc_final: 0.6527 (ttt180) REVERT: H 108 ASN cc_start: 0.7320 (t0) cc_final: 0.6648 (t0) REVERT: H 116 ILE cc_start: 0.8051 (mm) cc_final: 0.7849 (tp) REVERT: H 133 ASP cc_start: 0.6902 (m-30) cc_final: 0.6505 (m-30) REVERT: H 208 PHE cc_start: 0.7729 (m-80) cc_final: 0.7478 (m-80) REVERT: H 232 ASN cc_start: 0.6258 (m-40) cc_final: 0.5645 (m-40) REVERT: H 235 ARG cc_start: 0.6631 (mpp80) cc_final: 0.5681 (mpp80) REVERT: H 240 ILE cc_start: 0.6654 (mt) cc_final: 0.6415 (mt) REVERT: H 278 TYR cc_start: 0.7080 (t80) cc_final: 0.6478 (t80) REVERT: H 291 GLN cc_start: 0.6423 (tt0) cc_final: 0.5886 (mm-40) REVERT: H 310 LYS cc_start: 0.8407 (mmmt) cc_final: 0.7940 (mmtp) REVERT: H 314 ARG cc_start: 0.7744 (mtt90) cc_final: 0.6887 (mtt90) REVERT: H 344 LYS cc_start: 0.8387 (ttmt) cc_final: 0.8055 (ptmm) REVERT: H 358 LYS cc_start: 0.7870 (tttp) cc_final: 0.7632 (mmtt) REVERT: H 359 VAL cc_start: 0.8463 (p) cc_final: 0.8146 (m) REVERT: H 379 ARG cc_start: 0.7990 (mtp180) cc_final: 0.7701 (mtp-110) REVERT: H 381 VAL cc_start: 0.7946 (t) cc_final: 0.7703 (p) REVERT: H 390 ILE cc_start: 0.8317 (mp) cc_final: 0.7978 (tp) REVERT: H 398 ASP cc_start: 0.8175 (t0) cc_final: 0.7839 (t70) REVERT: H 414 TYR cc_start: 0.7974 (m-80) cc_final: 0.7508 (m-80) REVERT: H 419 MET cc_start: 0.6794 (mmt) cc_final: 0.6474 (mmm) REVERT: H 431 MET cc_start: 0.7096 (tpp) cc_final: 0.6534 (tpp) REVERT: R 6 HIS cc_start: 0.6962 (t70) cc_final: 0.6167 (t70) REVERT: R 22 GLU cc_start: 0.6102 (tm-30) cc_final: 0.5617 (tm-30) REVERT: R 36 TYR cc_start: 0.7542 (t80) cc_final: 0.7276 (t80) REVERT: R 45 GLU cc_start: 0.6509 (tp30) cc_final: 0.5999 (tp30) REVERT: R 46 ARG cc_start: 0.8038 (mmm-85) cc_final: 0.7690 (mmm-85) REVERT: R 48 ASN cc_start: 0.7332 (p0) cc_final: 0.6825 (t0) REVERT: R 83 GLN cc_start: 0.7647 (mp-120) cc_final: 0.7146 (mm-40) REVERT: R 133 PHE cc_start: 0.6524 (m-80) cc_final: 0.5497 (m-80) REVERT: R 165 ASN cc_start: 0.7826 (t0) cc_final: 0.7421 (t0) REVERT: R 174 LYS cc_start: 0.8136 (mppt) cc_final: 0.7617 (mppt) REVERT: R 194 GLU cc_start: 0.7097 (mp0) cc_final: 0.6677 (mp0) REVERT: R 216 LYS cc_start: 0.6392 (mtmm) cc_final: 0.5982 (mtmm) REVERT: R 241 ARG cc_start: 0.7504 (ttm110) cc_final: 0.7012 (ttm110) REVERT: R 242 PHE cc_start: 0.8073 (m-80) cc_final: 0.7590 (m-10) REVERT: R 245 GLN cc_start: 0.6888 (mt0) cc_final: 0.6617 (mp10) REVERT: R 257 MET cc_start: 0.7255 (tpp) cc_final: 0.6485 (tpp) REVERT: R 267 MET cc_start: 0.7281 (ttp) cc_final: 0.6903 (ttp) REVERT: R 276 ARG cc_start: 0.7560 (tmt-80) cc_final: 0.7235 (tmt-80) REVERT: R 288 GLU cc_start: 0.6949 (tt0) cc_final: 0.6559 (tt0) REVERT: R 290 THR cc_start: 0.8130 (m) cc_final: 0.7831 (p) REVERT: R 295 ASP cc_start: 0.7370 (t70) cc_final: 0.7125 (t70) REVERT: R 330 MET cc_start: 0.7212 (mmp) cc_final: 0.6962 (mmt) REVERT: R 350 LYS cc_start: 0.7197 (tptp) cc_final: 0.6872 (tmtt) REVERT: R 363 MET cc_start: 0.7809 (mpp) cc_final: 0.7457 (tmm) REVERT: R 367 PHE cc_start: 0.7447 (t80) cc_final: 0.7142 (t80) REVERT: R 392 LYS cc_start: 0.7252 (mtmm) cc_final: 0.7031 (mtmm) REVERT: R 414 ASN cc_start: 0.7308 (p0) cc_final: 0.6963 (p0) REVERT: R 421 GLU cc_start: 0.7186 (pt0) cc_final: 0.6961 (tm-30) REVERT: R 423 GLN cc_start: 0.7757 (tp40) cc_final: 0.7221 (tp-100) REVERT: a 12 MET cc_start: 0.4760 (mtt) cc_final: 0.4259 (mmm) REVERT: a 59 GLU cc_start: 0.6257 (pm20) cc_final: 0.5904 (pm20) REVERT: a 60 GLN cc_start: 0.6630 (tm-30) cc_final: 0.6117 (tm-30) REVERT: a 95 MET cc_start: 0.4669 (tpt) cc_final: 0.4237 (tpt) REVERT: a 108 ILE cc_start: 0.7802 (mp) cc_final: 0.7587 (mp) REVERT: a 166 LYS cc_start: 0.7637 (tmmt) cc_final: 0.6991 (tmmt) REVERT: a 181 ASP cc_start: 0.7673 (m-30) cc_final: 0.7439 (m-30) REVERT: a 191 HIS cc_start: 0.4313 (m90) cc_final: 0.3503 (m-70) REVERT: a 253 ASN cc_start: 0.6844 (p0) cc_final: 0.6182 (m110) REVERT: a 281 LYS cc_start: 0.7810 (ptpt) cc_final: 0.7363 (ptpt) REVERT: a 282 MET cc_start: 0.7978 (tpt) cc_final: 0.7167 (tpt) REVERT: a 286 LEU cc_start: 0.7596 (mm) cc_final: 0.7168 (mm) outliers start: 2 outliers final: 2 residues processed: 3001 average time/residue: 0.7960 time to fit residues: 4017.3685 Evaluate side-chains 2833 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2831 time to evaluate : 6.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 622 optimal weight: 5.9990 chunk 401 optimal weight: 0.9980 chunk 600 optimal weight: 10.0000 chunk 303 optimal weight: 10.0000 chunk 197 optimal weight: 0.0070 chunk 194 optimal weight: 7.9990 chunk 639 optimal weight: 0.0000 chunk 685 optimal weight: 10.0000 chunk 497 optimal weight: 5.9990 chunk 93 optimal weight: 9.9990 chunk 790 optimal weight: 3.9990 overall best weight: 2.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 HIS ** Q 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 396 HIS Y 255 ASN A 234 ASN A 264 ASN ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 ASN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 18 ASN ** C 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 348 GLN ** L 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 184 ASN ** L 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 152 ASN ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 100 ASN ** M 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 255 ASN V 320 GLN ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 28 HIS ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 204 ASN ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 8 ASN ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 97 GLN ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 426 GLN X 152 ASN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN ** P 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 152 ASN ** Z 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 212 ASN H 234 ASN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 256 ASN ** R 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6505 moved from start: 0.5744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 85851 Z= 0.236 Angle : 0.616 10.298 116424 Z= 0.316 Chirality : 0.046 0.303 12816 Planarity : 0.004 0.071 15075 Dihedral : 10.738 179.489 12231 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 17.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 0.04 % Allowed : 0.93 % Favored : 99.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % 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: -0.97 (0.08), residues: 10530 helix: 0.03 (0.08), residues: 4284 sheet: -0.58 (0.13), residues: 1584 loop : -1.23 (0.09), residues: 4662 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP H 352 HIS 0.011 0.001 HIS B 113 PHE 0.024 0.002 PHE T 33 TYR 0.043 0.002 TYR A 24 ARG 0.020 0.001 ARG L 62 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3005 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3001 time to evaluate : 7.225 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: I 22 GLU cc_start: 0.7577 (tm-30) cc_final: 0.7046 (tp30) REVERT: I 24 TYR cc_start: 0.7409 (m-10) cc_final: 0.6621 (m-10) REVERT: I 28 HIS cc_start: 0.7759 (m-70) cc_final: 0.7050 (m-70) REVERT: I 31 GLN cc_start: 0.6837 (mt0) cc_final: 0.6564 (mt0) REVERT: I 53 ASP cc_start: 0.7574 (m-30) cc_final: 0.7293 (m-30) REVERT: I 56 ASN cc_start: 0.7492 (t0) cc_final: 0.6844 (t0) REVERT: I 80 VAL cc_start: 0.8205 (p) cc_final: 0.7840 (m) REVERT: I 91 GLN cc_start: 0.7553 (mp10) cc_final: 0.7327 (mp10) REVERT: I 108 ASN cc_start: 0.7016 (t0) cc_final: 0.6521 (t0) REVERT: I 138 LEU cc_start: 0.7288 (tp) cc_final: 0.7004 (tp) REVERT: I 139 GLN cc_start: 0.7391 (mm-40) cc_final: 0.7180 (mp10) REVERT: I 161 GLU cc_start: 0.7327 (tm-30) cc_final: 0.6926 (tm-30) REVERT: I 189 GLU cc_start: 0.7007 (pm20) cc_final: 0.6752 (pm20) REVERT: I 192 ASN cc_start: 0.8195 (m110) cc_final: 0.7870 (m110) REVERT: I 209 MET cc_start: 0.7078 (mpp) cc_final: 0.6257 (mpp) REVERT: I 211 ASP cc_start: 0.6827 (t70) cc_final: 0.6523 (t0) REVERT: I 223 LEU cc_start: 0.7365 (tp) cc_final: 0.6981 (tp) REVERT: I 236 LEU cc_start: 0.7639 (tt) cc_final: 0.7387 (tt) REVERT: I 249 ARG cc_start: 0.7937 (mtm-85) cc_final: 0.7303 (mtp85) REVERT: I 278 TYR cc_start: 0.8141 (t80) cc_final: 0.7743 (t80) REVERT: I 303 GLU cc_start: 0.7730 (pt0) cc_final: 0.7257 (pt0) REVERT: I 308 MET cc_start: 0.7906 (mmm) cc_final: 0.7498 (mtp) REVERT: I 312 ASP cc_start: 0.7242 (t70) cc_final: 0.6639 (t70) REVERT: I 314 ARG cc_start: 0.8354 (ptp-170) cc_final: 0.7749 (ptt-90) REVERT: I 323 LEU cc_start: 0.8128 (mp) cc_final: 0.7809 (mp) REVERT: I 324 LEU cc_start: 0.8333 (mp) cc_final: 0.7964 (mp) REVERT: I 342 LYS cc_start: 0.7292 (mtmm) cc_final: 0.6911 (mtmm) REVERT: I 359 VAL cc_start: 0.8366 (p) cc_final: 0.7929 (m) REVERT: I 383 MET cc_start: 0.6705 (tmm) cc_final: 0.6045 (tmm) REVERT: I 386 ASN cc_start: 0.7836 (t0) cc_final: 0.6966 (t0) REVERT: I 394 TRP cc_start: 0.7387 (m100) cc_final: 0.6876 (m100) REVERT: I 398 ASP cc_start: 0.8154 (t70) cc_final: 0.7940 (t70) REVERT: Q 22 GLU cc_start: 0.7224 (tm-30) cc_final: 0.6914 (tm-30) REVERT: Q 40 SER cc_start: 0.7069 (m) cc_final: 0.6844 (p) REVERT: Q 47 ILE cc_start: 0.8795 (tt) cc_final: 0.8573 (tt) REVERT: Q 53 GLU cc_start: 0.6068 (tm-30) cc_final: 0.5849 (tm-30) REVERT: Q 73 MET cc_start: 0.6981 (mmm) cc_final: 0.6735 (mmm) REVERT: Q 74 ASP cc_start: 0.7202 (m-30) cc_final: 0.6782 (m-30) REVERT: Q 88 ASP cc_start: 0.6899 (t70) cc_final: 0.6597 (t70) REVERT: Q 154 LYS cc_start: 0.8170 (mmtt) cc_final: 0.7341 (mmmm) REVERT: Q 161 ASP cc_start: 0.7317 (p0) cc_final: 0.6592 (p0) REVERT: Q 164 MET cc_start: 0.7276 (tpp) cc_final: 0.6478 (tpp) REVERT: Q 174 LYS cc_start: 0.7495 (mppt) cc_final: 0.7131 (mppt) REVERT: Q 181 GLU cc_start: 0.7442 (mt-10) cc_final: 0.6914 (mt-10) REVERT: Q 191 GLN cc_start: 0.7929 (mp-120) cc_final: 0.7672 (mp-120) REVERT: Q 192 LEU cc_start: 0.8472 (mt) cc_final: 0.8040 (mt) REVERT: Q 204 ASN cc_start: 0.7509 (m-40) cc_final: 0.7226 (t0) REVERT: Q 207 LEU cc_start: 0.8231 (tp) cc_final: 0.8027 (tp) REVERT: Q 216 LYS cc_start: 0.5664 (mtmm) cc_final: 0.5332 (mtmm) REVERT: Q 224 ASP cc_start: 0.7531 (p0) cc_final: 0.6887 (p0) REVERT: Q 225 LEU cc_start: 0.8003 (mt) cc_final: 0.7714 (tp) REVERT: Q 247 ASN cc_start: 0.6519 (m-40) cc_final: 0.6089 (m110) REVERT: Q 250 LEU cc_start: 0.8193 (mp) cc_final: 0.7465 (tp) REVERT: Q 257 MET cc_start: 0.6690 (mmm) cc_final: 0.6328 (mmm) REVERT: Q 267 MET cc_start: 0.7460 (ttp) cc_final: 0.7105 (ttp) REVERT: Q 288 GLU cc_start: 0.6559 (tt0) cc_final: 0.6183 (tt0) REVERT: Q 297 LYS cc_start: 0.7696 (mmtm) cc_final: 0.7450 (mmtm) REVERT: Q 307 HIS cc_start: 0.7963 (m-70) cc_final: 0.7605 (m-70) REVERT: Q 312 THR cc_start: 0.7614 (t) cc_final: 0.6693 (p) REVERT: Q 323 MET cc_start: 0.7433 (ttt) cc_final: 0.6142 (ttm) REVERT: Q 327 ASP cc_start: 0.7322 (m-30) cc_final: 0.6793 (m-30) REVERT: Q 330 MET cc_start: 0.7127 (tpp) cc_final: 0.6632 (tpp) REVERT: Q 331 LEU cc_start: 0.7843 (tp) cc_final: 0.7498 (tp) REVERT: Q 337 ASN cc_start: 0.8385 (m110) cc_final: 0.8099 (m110) REVERT: Q 362 LYS cc_start: 0.7143 (tppp) cc_final: 0.6301 (tppp) REVERT: Q 384 GLN cc_start: 0.7047 (mt0) cc_final: 0.6733 (mt0) REVERT: Q 404 ASP cc_start: 0.8033 (t70) cc_final: 0.7539 (t70) REVERT: Q 406 MET cc_start: 0.6641 (ptm) cc_final: 0.6416 (ptm) REVERT: Q 407 GLU cc_start: 0.6787 (mt-10) cc_final: 0.6375 (mt-10) REVERT: Q 412 GLU cc_start: 0.7440 (tm-30) cc_final: 0.7044 (tm-30) REVERT: Q 417 ASP cc_start: 0.7459 (m-30) cc_final: 0.7075 (m-30) REVERT: Y 12 MET cc_start: 0.4334 (mtt) cc_final: 0.4106 (mtt) REVERT: Y 20 GLU cc_start: 0.6381 (tm-30) cc_final: 0.6145 (tm-30) REVERT: Y 60 GLN cc_start: 0.7014 (mt0) cc_final: 0.6722 (tp40) REVERT: Y 95 MET cc_start: 0.6141 (mmp) cc_final: 0.5683 (mmp) REVERT: Y 98 LYS cc_start: 0.6977 (tttm) cc_final: 0.6544 (tttm) REVERT: Y 127 GLU cc_start: 0.5477 (mp0) cc_final: 0.5272 (mp0) REVERT: Y 154 SER cc_start: 0.7845 (t) cc_final: 0.7380 (p) REVERT: Y 185 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7595 (mt-10) REVERT: Y 197 MET cc_start: 0.7759 (mmm) cc_final: 0.7385 (mmm) REVERT: Y 215 GLU cc_start: 0.6772 (tp30) cc_final: 0.6503 (tp30) REVERT: Y 256 LYS cc_start: 0.6863 (tptp) cc_final: 0.6437 (ttmm) REVERT: Y 282 MET cc_start: 0.7933 (tpt) cc_final: 0.7133 (tpt) REVERT: Y 311 GLU cc_start: 0.7705 (pm20) cc_final: 0.7375 (mp0) REVERT: A 7 ILE cc_start: 0.7931 (pt) cc_final: 0.7658 (mt) REVERT: A 20 CYS cc_start: 0.8086 (t) cc_final: 0.7254 (t) REVERT: A 24 TYR cc_start: 0.7335 (m-80) cc_final: 0.6735 (m-80) REVERT: A 28 HIS cc_start: 0.7332 (m170) cc_final: 0.6445 (m170) REVERT: A 56 ASN cc_start: 0.7281 (t0) cc_final: 0.6908 (t0) REVERT: A 83 GLU cc_start: 0.7512 (tm-30) cc_final: 0.6752 (tm-30) REVERT: A 91 GLN cc_start: 0.6646 (mm110) cc_final: 0.5972 (mm110) REVERT: A 108 ASN cc_start: 0.7317 (t0) cc_final: 0.6837 (t0) REVERT: A 120 ILE cc_start: 0.8382 (tp) cc_final: 0.8127 (tp) REVERT: A 167 TYR cc_start: 0.8040 (m-80) cc_final: 0.7687 (m-80) REVERT: A 175 PHE cc_start: 0.7597 (m-80) cc_final: 0.6691 (m-80) REVERT: A 198 HIS cc_start: 0.6398 (t70) cc_final: 0.5793 (t70) REVERT: A 211 ASP cc_start: 0.7788 (t0) cc_final: 0.7383 (t0) REVERT: A 215 ILE cc_start: 0.7496 (tp) cc_final: 0.7278 (tp) REVERT: A 232 ASN cc_start: 0.6063 (m110) cc_final: 0.5714 (m110) REVERT: A 235 ARG cc_start: 0.6909 (mpp80) cc_final: 0.6407 (mpp80) REVERT: A 249 ARG cc_start: 0.7520 (mtm110) cc_final: 0.7155 (mtp85) REVERT: A 293 SER cc_start: 0.7702 (p) cc_final: 0.7449 (p) REVERT: A 308 MET cc_start: 0.7486 (mmm) cc_final: 0.6826 (mmm) REVERT: A 310 LYS cc_start: 0.8398 (mmmt) cc_final: 0.7871 (mttm) REVERT: A 312 ASP cc_start: 0.7065 (t70) cc_final: 0.6132 (t0) REVERT: A 314 ARG cc_start: 0.7660 (mtt90) cc_final: 0.7087 (mtt90) REVERT: A 344 LYS cc_start: 0.8282 (ttmt) cc_final: 0.7953 (ttpp) REVERT: A 383 MET cc_start: 0.5846 (tmm) cc_final: 0.5599 (tmm) REVERT: A 384 LEU cc_start: 0.7402 (mm) cc_final: 0.7121 (mm) REVERT: A 386 ASN cc_start: 0.7385 (t0) cc_final: 0.7088 (t0) REVERT: A 419 MET cc_start: 0.6415 (mmm) cc_final: 0.5985 (mmm) REVERT: A 430 ASP cc_start: 0.7260 (t70) cc_final: 0.6970 (t70) REVERT: A 431 MET cc_start: 0.7667 (mmp) cc_final: 0.7257 (mmp) REVERT: J 6 HIS cc_start: 0.7777 (t70) cc_final: 0.6903 (t70) REVERT: J 22 GLU cc_start: 0.6876 (tm-30) cc_final: 0.6314 (tm-30) REVERT: J 83 GLN cc_start: 0.7186 (mp-120) cc_final: 0.6903 (mm-40) REVERT: J 134 GLN cc_start: 0.7010 (tt0) cc_final: 0.6597 (tt0) REVERT: J 151 LEU cc_start: 0.8392 (tt) cc_final: 0.8184 (tt) REVERT: J 174 LYS cc_start: 0.7622 (mppt) cc_final: 0.7415 (mppt) REVERT: J 181 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7154 (mt-10) REVERT: J 194 GLU cc_start: 0.6947 (mm-30) cc_final: 0.6656 (mm-30) REVERT: J 195 ASN cc_start: 0.7273 (m-40) cc_final: 0.6805 (m110) REVERT: J 204 ASN cc_start: 0.8034 (m110) cc_final: 0.7571 (m-40) REVERT: J 266 PHE cc_start: 0.7421 (m-80) cc_final: 0.6909 (m-10) REVERT: J 267 MET cc_start: 0.7319 (ttp) cc_final: 0.6585 (ttp) REVERT: J 273 LEU cc_start: 0.7482 (mt) cc_final: 0.7092 (mp) REVERT: J 290 THR cc_start: 0.7993 (m) cc_final: 0.7590 (p) REVERT: J 293 MET cc_start: 0.6967 (ttt) cc_final: 0.6599 (ttt) REVERT: J 295 ASP cc_start: 0.7427 (t70) cc_final: 0.7073 (t70) REVERT: J 299 MET cc_start: 0.6223 (mmp) cc_final: 0.5496 (mmp) REVERT: J 300 MET cc_start: 0.7900 (mtt) cc_final: 0.7666 (mtt) REVERT: J 318 ARG cc_start: 0.6898 (ttm170) cc_final: 0.5649 (mtm-85) REVERT: J 323 MET cc_start: 0.7045 (mmm) cc_final: 0.6496 (tmm) REVERT: J 324 LYS cc_start: 0.7402 (tttm) cc_final: 0.6933 (mttt) REVERT: J 328 GLU cc_start: 0.6889 (mp0) cc_final: 0.6575 (mp0) REVERT: J 329 GLN cc_start: 0.7665 (mm-40) cc_final: 0.7075 (mm-40) REVERT: J 330 MET cc_start: 0.7223 (mmp) cc_final: 0.6850 (mmp) REVERT: J 332 ASN cc_start: 0.8026 (m-40) cc_final: 0.7653 (m-40) REVERT: J 347 ASN cc_start: 0.6057 (p0) cc_final: 0.5643 (p0) REVERT: J 414 ASN cc_start: 0.8007 (t0) cc_final: 0.7787 (m-40) REVERT: J 421 GLU cc_start: 0.7597 (pt0) cc_final: 0.6538 (pt0) REVERT: J 423 GLN cc_start: 0.8275 (tp-100) cc_final: 0.7644 (tp-100) REVERT: S 9 ILE cc_start: 0.7321 (mt) cc_final: 0.6978 (mt) REVERT: S 12 MET cc_start: 0.4973 (mtt) cc_final: 0.4430 (mmm) REVERT: S 60 GLN cc_start: 0.6806 (tp-100) cc_final: 0.6564 (tp-100) REVERT: S 82 PHE cc_start: 0.6934 (p90) cc_final: 0.6273 (p90) REVERT: S 117 ASN cc_start: 0.6865 (m110) cc_final: 0.6654 (m110) REVERT: S 122 MET cc_start: 0.4278 (mmm) cc_final: 0.3761 (mmm) REVERT: S 166 LYS cc_start: 0.7822 (tmmt) cc_final: 0.7416 (tmmt) REVERT: S 181 ASP cc_start: 0.7935 (m-30) cc_final: 0.7647 (m-30) REVERT: S 197 MET cc_start: 0.6419 (mmm) cc_final: 0.6133 (mmm) REVERT: S 206 SER cc_start: 0.7477 (m) cc_final: 0.6922 (t) REVERT: S 208 PHE cc_start: 0.6172 (t80) cc_final: 0.5955 (t80) REVERT: S 253 ASN cc_start: 0.6706 (p0) cc_final: 0.6348 (m-40) REVERT: S 265 ILE cc_start: 0.7752 (mm) cc_final: 0.7420 (mt) REVERT: S 274 TYR cc_start: 0.5575 (t80) cc_final: 0.4969 (t80) REVERT: S 282 MET cc_start: 0.8048 (tpt) cc_final: 0.7015 (tpt) REVERT: S 286 LEU cc_start: 0.7930 (mm) cc_final: 0.7423 (mm) REVERT: B 20 CYS cc_start: 0.8449 (t) cc_final: 0.7969 (t) REVERT: B 22 GLU cc_start: 0.7286 (tm-30) cc_final: 0.7017 (tm-30) REVERT: B 30 ILE cc_start: 0.7941 (mm) cc_final: 0.7629 (mm) REVERT: B 55 PHE cc_start: 0.7345 (p90) cc_final: 0.7035 (p90) REVERT: B 56 ASN cc_start: 0.7626 (t0) cc_final: 0.7274 (t0) REVERT: B 91 GLN cc_start: 0.7961 (mm110) cc_final: 0.7434 (mp10) REVERT: B 121 ILE cc_start: 0.8711 (pt) cc_final: 0.8233 (pt) REVERT: B 131 LEU cc_start: 0.8383 (mm) cc_final: 0.7963 (mt) REVERT: B 144 PHE cc_start: 0.7667 (m-80) cc_final: 0.7354 (m-10) REVERT: B 162 ARG cc_start: 0.7924 (mtp180) cc_final: 0.7372 (mmm-85) REVERT: B 166 ASP cc_start: 0.8062 (t70) cc_final: 0.7610 (t70) REVERT: B 177 ILE cc_start: 0.7021 (mm) cc_final: 0.6719 (mm) REVERT: B 192 ASN cc_start: 0.7946 (m-40) cc_final: 0.7572 (m-40) REVERT: B 194 ILE cc_start: 0.8476 (tt) cc_final: 0.8225 (tt) REVERT: B 195 LEU cc_start: 0.8657 (mt) cc_final: 0.8349 (mp) REVERT: B 209 MET cc_start: 0.7126 (mmm) cc_final: 0.6789 (mmm) REVERT: B 217 ASP cc_start: 0.7710 (t0) cc_final: 0.7509 (t0) REVERT: B 256 VAL cc_start: 0.7964 (m) cc_final: 0.7716 (m) REVERT: B 260 GLU cc_start: 0.7826 (mp0) cc_final: 0.7493 (mp0) REVERT: B 273 PHE cc_start: 0.7970 (m-80) cc_final: 0.7631 (m-80) REVERT: B 277 THR cc_start: 0.7926 (t) cc_final: 0.7131 (p) REVERT: B 293 SER cc_start: 0.6910 (t) cc_final: 0.6624 (t) REVERT: B 302 PHE cc_start: 0.7329 (m-80) cc_final: 0.6999 (m-80) REVERT: B 306 ASN cc_start: 0.8289 (m-40) cc_final: 0.7546 (m110) REVERT: B 323 LEU cc_start: 0.8493 (mp) cc_final: 0.8209 (mp) REVERT: B 324 LEU cc_start: 0.8286 (mp) cc_final: 0.8047 (mp) REVERT: B 335 ASN cc_start: 0.8071 (m-40) cc_final: 0.7693 (m110) REVERT: B 382 CYS cc_start: 0.7991 (t) cc_final: 0.7776 (t) REVERT: B 383 MET cc_start: 0.7228 (tmm) cc_final: 0.6746 (tmm) REVERT: B 386 ASN cc_start: 0.7408 (t0) cc_final: 0.6875 (t0) REVERT: B 398 ASP cc_start: 0.7623 (t70) cc_final: 0.7208 (t70) REVERT: B 435 GLU cc_start: 0.7503 (tp30) cc_final: 0.7183 (tp30) REVERT: K 36 TYR cc_start: 0.7215 (t80) cc_final: 0.6953 (t80) REVERT: K 42 LEU cc_start: 0.8309 (mt) cc_final: 0.7808 (tp) REVERT: K 45 GLU cc_start: 0.6523 (tp30) cc_final: 0.6181 (tp30) REVERT: K 47 ILE cc_start: 0.7443 (tt) cc_final: 0.7176 (tt) REVERT: K 59 TYR cc_start: 0.7095 (m-80) cc_final: 0.6651 (m-80) REVERT: K 73 MET cc_start: 0.7775 (mmt) cc_final: 0.7162 (mmt) REVERT: K 74 ASP cc_start: 0.6694 (m-30) cc_final: 0.6283 (m-30) REVERT: K 92 PHE cc_start: 0.7527 (p90) cc_final: 0.7233 (p90) REVERT: K 128 ASP cc_start: 0.5996 (t70) cc_final: 0.5700 (t70) REVERT: K 158 GLU cc_start: 0.7395 (mm-30) cc_final: 0.7084 (mm-30) REVERT: K 164 MET cc_start: 0.7118 (tpt) cc_final: 0.6712 (tpt) REVERT: K 174 LYS cc_start: 0.7896 (mppt) cc_final: 0.7354 (mppt) REVERT: K 178 THR cc_start: 0.7945 (p) cc_final: 0.7354 (p) REVERT: K 181 GLU cc_start: 0.7342 (mt-10) cc_final: 0.6855 (mt-10) REVERT: K 184 ASN cc_start: 0.8491 (m-40) cc_final: 0.8130 (t0) REVERT: K 192 LEU cc_start: 0.7953 (mt) cc_final: 0.7308 (mt) REVERT: K 245 GLN cc_start: 0.7808 (mt0) cc_final: 0.7431 (mt0) REVERT: K 257 MET cc_start: 0.6839 (mtt) cc_final: 0.6075 (mtt) REVERT: K 264 HIS cc_start: 0.7319 (p-80) cc_final: 0.6747 (p-80) REVERT: K 267 MET cc_start: 0.7667 (ttm) cc_final: 0.7350 (ttm) REVERT: K 276 ARG cc_start: 0.7107 (tpt90) cc_final: 0.6647 (tpt90) REVERT: K 293 MET cc_start: 0.5535 (tpt) cc_final: 0.5108 (tpt) REVERT: K 323 MET cc_start: 0.7593 (mmm) cc_final: 0.6559 (tpp) REVERT: K 329 GLN cc_start: 0.7463 (mm-40) cc_final: 0.6995 (mm-40) REVERT: K 348 ASN cc_start: 0.8347 (m-40) cc_final: 0.7930 (m-40) REVERT: K 355 ASP cc_start: 0.7639 (m-30) cc_final: 0.7310 (m-30) REVERT: K 376 GLU cc_start: 0.7095 (mp0) cc_final: 0.6880 (mp0) REVERT: K 385 PHE cc_start: 0.7895 (t80) cc_final: 0.7477 (t80) REVERT: K 390 ARG cc_start: 0.7693 (tmt170) cc_final: 0.6870 (ttp80) REVERT: K 403 MET cc_start: 0.7520 (mmm) cc_final: 0.7148 (mmt) REVERT: K 406 MET cc_start: 0.6857 (ptm) cc_final: 0.6092 (tmm) REVERT: K 407 GLU cc_start: 0.7653 (mt-10) cc_final: 0.6602 (mt-10) REVERT: T 10 LYS cc_start: 0.6275 (ptmm) cc_final: 0.5511 (mmtt) REVERT: T 37 ASP cc_start: 0.6281 (p0) cc_final: 0.5784 (p0) REVERT: T 59 GLU cc_start: 0.7503 (mt-10) cc_final: 0.6795 (mm-30) REVERT: T 77 TYR cc_start: 0.7083 (m-80) cc_final: 0.6796 (m-80) REVERT: T 91 LYS cc_start: 0.7044 (mmmt) cc_final: 0.6609 (mmmt) REVERT: T 120 TYR cc_start: 0.6267 (m-10) cc_final: 0.5565 (m-80) REVERT: T 147 ASP cc_start: 0.7402 (t0) cc_final: 0.6700 (t0) REVERT: T 180 MET cc_start: 0.6123 (mpp) cc_final: 0.5921 (mpp) REVERT: T 227 LEU cc_start: 0.6297 (tp) cc_final: 0.6089 (tp) REVERT: T 264 VAL cc_start: 0.7217 (m) cc_final: 0.6847 (t) REVERT: T 282 MET cc_start: 0.7832 (tpt) cc_final: 0.7390 (tpt) REVERT: T 284 ARG cc_start: 0.7320 (mmm160) cc_final: 0.7010 (mmm-85) REVERT: T 307 TYR cc_start: 0.7005 (t80) cc_final: 0.6197 (t80) REVERT: T 311 GLU cc_start: 0.7536 (pm20) cc_final: 0.7162 (pm20) REVERT: T 312 THR cc_start: 0.6125 (m) cc_final: 0.5784 (p) REVERT: C 31 GLN cc_start: 0.6504 (tm-30) cc_final: 0.5698 (tm-30) REVERT: C 56 ASN cc_start: 0.7460 (t0) cc_final: 0.7117 (t0) REVERT: C 73 PHE cc_start: 0.8108 (m-80) cc_final: 0.7848 (m-10) REVERT: C 91 GLN cc_start: 0.8168 (mp10) cc_final: 0.7963 (mp10) REVERT: C 96 GLU cc_start: 0.6707 (tt0) cc_final: 0.6339 (tt0) REVERT: C 107 ASN cc_start: 0.6944 (m-40) cc_final: 0.6184 (m110) REVERT: C 108 ASN cc_start: 0.7617 (t0) cc_final: 0.7370 (t0) REVERT: C 131 LEU cc_start: 0.8672 (mm) cc_final: 0.8384 (mt) REVERT: C 160 MET cc_start: 0.7928 (mmm) cc_final: 0.7639 (mmp) REVERT: C 161 GLU cc_start: 0.7409 (tm-30) cc_final: 0.6881 (tm-30) REVERT: C 182 GLN cc_start: 0.7204 (pm20) cc_final: 0.6943 (pm20) REVERT: C 189 GLU cc_start: 0.7344 (pm20) cc_final: 0.6917 (pm20) REVERT: C 191 TYR cc_start: 0.7887 (m-80) cc_final: 0.7505 (m-80) REVERT: C 202 GLU cc_start: 0.5940 (pm20) cc_final: 0.5723 (pm20) REVERT: C 209 MET cc_start: 0.7163 (mmm) cc_final: 0.6922 (mmm) REVERT: C 221 ARG cc_start: 0.7705 (ttp80) cc_final: 0.7501 (ttm170) REVERT: C 260 GLU cc_start: 0.7673 (mp0) cc_final: 0.7369 (mp0) REVERT: C 277 THR cc_start: 0.8243 (t) cc_final: 0.7410 (p) REVERT: C 299 ASN cc_start: 0.7978 (m-40) cc_final: 0.7671 (m-40) REVERT: C 326 ARG cc_start: 0.7775 (mmm-85) cc_final: 0.7347 (mtt180) REVERT: C 333 ASP cc_start: 0.8532 (p0) cc_final: 0.8165 (p0) REVERT: C 350 VAL cc_start: 0.7967 (t) cc_final: 0.7494 (m) REVERT: C 379 ARG cc_start: 0.7682 (ptp90) cc_final: 0.7290 (mtp180) REVERT: C 383 MET cc_start: 0.7124 (tmm) cc_final: 0.6785 (tmm) REVERT: C 415 VAL cc_start: 0.6971 (p) cc_final: 0.6649 (p) REVERT: C 431 MET cc_start: 0.7107 (tpp) cc_final: 0.6825 (tpp) REVERT: C 434 LEU cc_start: 0.8763 (tt) cc_final: 0.8300 (tp) REVERT: C 437 ASP cc_start: 0.7608 (m-30) cc_final: 0.7347 (m-30) REVERT: L 3 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6988 (mm-30) REVERT: L 11 GLN cc_start: 0.6500 (mt0) cc_final: 0.6073 (tt0) REVERT: L 19 LYS cc_start: 0.8180 (mmpt) cc_final: 0.7789 (mmpt) REVERT: L 24 ILE cc_start: 0.8321 (pt) cc_final: 0.7867 (mt) REVERT: L 42 LEU cc_start: 0.8671 (mp) cc_final: 0.7707 (tp) REVERT: L 45 GLU cc_start: 0.6533 (pp20) cc_final: 0.6307 (pp20) REVERT: L 72 THR cc_start: 0.8351 (p) cc_final: 0.7619 (p) REVERT: L 73 MET cc_start: 0.7798 (mmt) cc_final: 0.7069 (mmt) REVERT: L 74 ASP cc_start: 0.7212 (m-30) cc_final: 0.6867 (m-30) REVERT: L 95 SER cc_start: 0.8227 (m) cc_final: 0.7884 (p) REVERT: L 151 LEU cc_start: 0.8018 (tp) cc_final: 0.7734 (tp) REVERT: L 154 LYS cc_start: 0.7960 (ttmm) cc_final: 0.7587 (mtpp) REVERT: L 164 MET cc_start: 0.7362 (tpp) cc_final: 0.6863 (tpp) REVERT: L 165 ASN cc_start: 0.7664 (t0) cc_final: 0.7385 (t0) REVERT: L 167 PHE cc_start: 0.6889 (m-80) cc_final: 0.6483 (m-10) REVERT: L 174 LYS cc_start: 0.7836 (mppt) cc_final: 0.7589 (mppt) REVERT: L 184 ASN cc_start: 0.8482 (m-40) cc_final: 0.7892 (t0) REVERT: L 194 GLU cc_start: 0.7116 (pt0) cc_final: 0.6677 (pt0) REVERT: L 213 ARG cc_start: 0.6139 (mtt180) cc_final: 0.5540 (mtt180) REVERT: L 215 LEU cc_start: 0.7664 (mm) cc_final: 0.7455 (mm) REVERT: L 233 MET cc_start: 0.7737 (mtm) cc_final: 0.7433 (mtm) REVERT: L 247 ASN cc_start: 0.7398 (m110) cc_final: 0.7154 (m-40) REVERT: L 252 LYS cc_start: 0.6055 (tttt) cc_final: 0.5602 (tttt) REVERT: L 257 MET cc_start: 0.6945 (mtp) cc_final: 0.6564 (mtp) REVERT: L 264 HIS cc_start: 0.7902 (p-80) cc_final: 0.7638 (p-80) REVERT: L 276 ARG cc_start: 0.7098 (tpt90) cc_final: 0.6850 (tpt90) REVERT: L 289 LEU cc_start: 0.7828 (mp) cc_final: 0.7446 (mm) REVERT: L 296 SER cc_start: 0.8225 (m) cc_final: 0.7939 (t) REVERT: L 299 MET cc_start: 0.7196 (tpp) cc_final: 0.6925 (mmm) REVERT: L 300 MET cc_start: 0.7051 (mtp) cc_final: 0.6843 (mmm) REVERT: L 329 GLN cc_start: 0.7175 (mt0) cc_final: 0.6941 (mt0) REVERT: L 330 MET cc_start: 0.6998 (mmp) cc_final: 0.6788 (mmm) REVERT: L 347 ASN cc_start: 0.7319 (t0) cc_final: 0.6793 (t0) REVERT: L 348 ASN cc_start: 0.8361 (m-40) cc_final: 0.8122 (m-40) REVERT: L 376 GLU cc_start: 0.7327 (mp0) cc_final: 0.7010 (mp0) REVERT: L 384 GLN cc_start: 0.7016 (mt0) cc_final: 0.6646 (mp10) REVERT: L 406 MET cc_start: 0.7035 (ppp) cc_final: 0.5731 (ppp) REVERT: L 407 GLU cc_start: 0.7346 (tt0) cc_final: 0.6831 (tt0) REVERT: L 410 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7506 (mt-10) REVERT: U 12 MET cc_start: 0.4640 (mtt) cc_final: 0.4163 (mtt) REVERT: U 16 ARG cc_start: 0.6709 (ptt90) cc_final: 0.6344 (ptt90) REVERT: U 77 TYR cc_start: 0.6801 (m-80) cc_final: 0.6441 (m-80) REVERT: U 105 MET cc_start: 0.5941 (ptp) cc_final: 0.5097 (ptp) REVERT: U 110 ARG cc_start: 0.5579 (mtt-85) cc_final: 0.3957 (mtt-85) REVERT: U 120 TYR cc_start: 0.7279 (m-80) cc_final: 0.6781 (m-80) REVERT: U 147 ASP cc_start: 0.7696 (m-30) cc_final: 0.7343 (m-30) REVERT: U 247 VAL cc_start: 0.7619 (m) cc_final: 0.7409 (p) REVERT: U 261 LEU cc_start: 0.6768 (tp) cc_final: 0.6494 (tp) REVERT: U 282 MET cc_start: 0.8032 (tpt) cc_final: 0.7237 (tpt) REVERT: U 307 TYR cc_start: 0.6885 (t80) cc_final: 0.5924 (t80) REVERT: U 311 GLU cc_start: 0.8012 (pm20) cc_final: 0.7650 (pm20) REVERT: D 22 GLU cc_start: 0.7441 (tm-30) cc_final: 0.6948 (tm-30) REVERT: D 36 MET cc_start: 0.7683 (mmm) cc_final: 0.7480 (mmp) REVERT: D 91 GLN cc_start: 0.7872 (mp10) cc_final: 0.7509 (mp10) REVERT: D 96 GLU cc_start: 0.7475 (tt0) cc_final: 0.7129 (tt0) REVERT: D 108 ASN cc_start: 0.6698 (t0) cc_final: 0.6488 (t0) REVERT: D 155 PHE cc_start: 0.7283 (t80) cc_final: 0.6765 (t80) REVERT: D 160 MET cc_start: 0.7990 (mmm) cc_final: 0.7681 (mmm) REVERT: D 161 GLU cc_start: 0.7343 (tm-30) cc_final: 0.6861 (tm-30) REVERT: D 171 SER cc_start: 0.6609 (m) cc_final: 0.6358 (p) REVERT: D 189 GLU cc_start: 0.7372 (pm20) cc_final: 0.7084 (pm20) REVERT: D 190 PRO cc_start: 0.8158 (Cg_exo) cc_final: 0.7899 (Cg_endo) REVERT: D 197 THR cc_start: 0.8491 (p) cc_final: 0.7921 (t) REVERT: D 205 ASP cc_start: 0.6634 (m-30) cc_final: 0.6378 (m-30) REVERT: D 209 MET cc_start: 0.7340 (mpp) cc_final: 0.6861 (mpp) REVERT: D 220 ARG cc_start: 0.7932 (ttp80) cc_final: 0.7562 (ttp80) REVERT: D 235 ARG cc_start: 0.5920 (mpp80) cc_final: 0.5455 (mpp80) REVERT: D 254 LEU cc_start: 0.7279 (tp) cc_final: 0.7069 (tp) REVERT: D 261 PHE cc_start: 0.8157 (m-10) cc_final: 0.7812 (m-10) REVERT: D 298 THR cc_start: 0.7988 (m) cc_final: 0.7530 (t) REVERT: D 322 CYS cc_start: 0.8155 (t) cc_final: 0.7934 (t) REVERT: D 323 LEU cc_start: 0.8201 (mp) cc_final: 0.7760 (mp) REVERT: D 344 LYS cc_start: 0.8274 (tttm) cc_final: 0.7974 (ttpp) REVERT: D 347 ILE cc_start: 0.6975 (pt) cc_final: 0.6751 (pt) REVERT: D 348 GLN cc_start: 0.8479 (pt0) cc_final: 0.8217 (pt0) REVERT: D 357 PHE cc_start: 0.7880 (m-80) cc_final: 0.7531 (m-80) REVERT: D 358 LYS cc_start: 0.8348 (tppt) cc_final: 0.7863 (tppt) REVERT: D 379 ARG cc_start: 0.7695 (ptp90) cc_final: 0.7391 (mtp180) REVERT: D 382 CYS cc_start: 0.7897 (t) cc_final: 0.6983 (m) REVERT: D 383 MET cc_start: 0.6962 (tmm) cc_final: 0.6098 (tmm) REVERT: D 394 TRP cc_start: 0.7662 (m100) cc_final: 0.7315 (m100) REVERT: D 399 HIS cc_start: 0.7884 (t70) cc_final: 0.7608 (t70) REVERT: D 407 LYS cc_start: 0.7885 (mmmm) cc_final: 0.7671 (mmmm) REVERT: D 431 MET cc_start: 0.8027 (tpp) cc_final: 0.7259 (tpp) REVERT: M 14 ASN cc_start: 0.6682 (m110) cc_final: 0.6244 (m-40) REVERT: M 15 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7761 (tp-100) REVERT: M 19 LYS cc_start: 0.7946 (tppt) cc_final: 0.7542 (tppt) REVERT: M 31 ASP cc_start: 0.7337 (t70) cc_final: 0.6748 (t70) REVERT: M 45 GLU cc_start: 0.7078 (pp20) cc_final: 0.6394 (pp20) REVERT: M 73 MET cc_start: 0.7471 (mmt) cc_final: 0.7165 (mmt) REVERT: M 74 ASP cc_start: 0.7299 (m-30) cc_final: 0.6907 (m-30) REVERT: M 122 LYS cc_start: 0.8289 (tttt) cc_final: 0.7961 (tttt) REVERT: M 133 PHE cc_start: 0.6072 (m-80) cc_final: 0.5762 (m-10) REVERT: M 159 TYR cc_start: 0.8060 (m-80) cc_final: 0.7472 (m-10) REVERT: M 170 MET cc_start: 0.7498 (mtm) cc_final: 0.7250 (mpp) REVERT: M 174 LYS cc_start: 0.7986 (mppt) cc_final: 0.7439 (mppt) REVERT: M 181 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7172 (mt-10) REVERT: M 191 GLN cc_start: 0.8182 (mp10) cc_final: 0.7801 (mp10) REVERT: M 210 ILE cc_start: 0.7613 (mm) cc_final: 0.7314 (mm) REVERT: M 225 LEU cc_start: 0.7521 (mt) cc_final: 0.6667 (tt) REVERT: M 256 ASN cc_start: 0.8365 (m-40) cc_final: 0.7832 (m110) REVERT: M 257 MET cc_start: 0.7722 (tpt) cc_final: 0.7113 (tpp) REVERT: M 267 MET cc_start: 0.7389 (ttp) cc_final: 0.6932 (ttp) REVERT: M 280 GLN cc_start: 0.7101 (pm20) cc_final: 0.6721 (pm20) REVERT: M 288 GLU cc_start: 0.7396 (tt0) cc_final: 0.6748 (tt0) REVERT: M 289 LEU cc_start: 0.7892 (mp) cc_final: 0.7600 (mp) REVERT: M 290 THR cc_start: 0.7652 (m) cc_final: 0.7166 (p) REVERT: M 295 ASP cc_start: 0.7470 (t70) cc_final: 0.7140 (t70) REVERT: M 296 SER cc_start: 0.8364 (m) cc_final: 0.7888 (p) REVERT: M 307 HIS cc_start: 0.7953 (m90) cc_final: 0.7450 (m90) REVERT: M 312 THR cc_start: 0.7770 (t) cc_final: 0.7399 (p) REVERT: M 316 ILE cc_start: 0.8323 (mp) cc_final: 0.7990 (mp) REVERT: M 327 ASP cc_start: 0.7538 (m-30) cc_final: 0.7079 (m-30) REVERT: M 330 MET cc_start: 0.7222 (mmp) cc_final: 0.6733 (mmp) REVERT: M 355 ASP cc_start: 0.7785 (m-30) cc_final: 0.7068 (t0) REVERT: M 362 LYS cc_start: 0.7271 (tppt) cc_final: 0.6510 (tppt) REVERT: M 363 MET cc_start: 0.7882 (mpp) cc_final: 0.7670 (mpp) REVERT: M 366 THR cc_start: 0.7694 (m) cc_final: 0.7189 (p) REVERT: M 406 MET cc_start: 0.6932 (ptm) cc_final: 0.6367 (ptm) REVERT: M 407 GLU cc_start: 0.6727 (mt-10) cc_final: 0.4959 (mt-10) REVERT: M 412 GLU cc_start: 0.7074 (tm-30) cc_final: 0.6783 (tm-30) REVERT: M 414 ASN cc_start: 0.7845 (t0) cc_final: 0.7593 (t0) REVERT: M 416 ASN cc_start: 0.6117 (m110) cc_final: 0.5623 (m110) REVERT: V 48 PHE cc_start: 0.5964 (m-80) cc_final: 0.5344 (m-80) REVERT: V 59 GLU cc_start: 0.6842 (pt0) cc_final: 0.6477 (pt0) REVERT: V 60 GLN cc_start: 0.7497 (mt0) cc_final: 0.7045 (tp40) REVERT: V 127 GLU cc_start: 0.5063 (mp0) cc_final: 0.4303 (mp0) REVERT: V 147 ASP cc_start: 0.7725 (m-30) cc_final: 0.7404 (m-30) REVERT: V 154 SER cc_start: 0.7662 (t) cc_final: 0.7256 (p) REVERT: V 158 ASP cc_start: 0.5943 (p0) cc_final: 0.5593 (p0) REVERT: V 166 LYS cc_start: 0.7423 (tttm) cc_final: 0.7180 (ptmm) REVERT: V 170 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6957 (mm-30) REVERT: V 185 GLU cc_start: 0.8054 (mt-10) cc_final: 0.7529 (mt-10) REVERT: V 220 GLU cc_start: 0.7604 (mp0) cc_final: 0.7391 (mp0) REVERT: V 278 ARG cc_start: 0.6960 (mtt-85) cc_final: 0.6659 (mtt-85) REVERT: V 282 MET cc_start: 0.7981 (tpt) cc_final: 0.7602 (tpt) REVERT: E 8 HIS cc_start: 0.7637 (m90) cc_final: 0.7366 (m170) REVERT: E 14 VAL cc_start: 0.8625 (m) cc_final: 0.8205 (p) REVERT: E 20 CYS cc_start: 0.8431 (t) cc_final: 0.8114 (t) REVERT: E 73 PHE cc_start: 0.7397 (m-80) cc_final: 0.6815 (m-80) REVERT: E 83 GLU cc_start: 0.7525 (tm-30) cc_final: 0.7046 (tm-30) REVERT: E 103 GLU cc_start: 0.7941 (pp20) cc_final: 0.7447 (pp20) REVERT: E 107 ASN cc_start: 0.6769 (m-40) cc_final: 0.6256 (m-40) REVERT: E 108 ASN cc_start: 0.7290 (t0) cc_final: 0.6831 (t0) REVERT: E 118 LYS cc_start: 0.7757 (mttt) cc_final: 0.7475 (mttt) REVERT: E 160 MET cc_start: 0.7628 (mmm) cc_final: 0.7290 (mmp) REVERT: E 215 ILE cc_start: 0.8189 (tt) cc_final: 0.7791 (tp) REVERT: E 218 ILE cc_start: 0.8360 (mt) cc_final: 0.8022 (mt) REVERT: E 232 ASN cc_start: 0.6905 (m110) cc_final: 0.6650 (m110) REVERT: E 237 ILE cc_start: 0.7870 (mt) cc_final: 0.7603 (tp) REVERT: E 244 ILE cc_start: 0.6939 (tt) cc_final: 0.6654 (pt) REVERT: E 289 HIS cc_start: 0.6501 (m90) cc_final: 0.6104 (m90) REVERT: E 294 VAL cc_start: 0.8779 (m) cc_final: 0.7938 (p) REVERT: E 302 PHE cc_start: 0.7205 (m-80) cc_final: 0.6976 (m-80) REVERT: E 308 MET cc_start: 0.7847 (mmm) cc_final: 0.7415 (mtm) REVERT: E 312 ASP cc_start: 0.7473 (t70) cc_final: 0.5379 (t70) REVERT: E 314 ARG cc_start: 0.7793 (mtt90) cc_final: 0.7083 (mtt90) REVERT: E 319 MET cc_start: 0.6975 (tpt) cc_final: 0.5547 (tpt) REVERT: E 333 ASP cc_start: 0.7689 (p0) cc_final: 0.7488 (p0) REVERT: E 351 ASP cc_start: 0.7310 (p0) cc_final: 0.6850 (p0) REVERT: E 379 ARG cc_start: 0.8260 (ptp-170) cc_final: 0.7883 (mpp80) REVERT: E 381 VAL cc_start: 0.8129 (t) cc_final: 0.7769 (p) REVERT: E 383 MET cc_start: 0.4980 (tmm) cc_final: 0.4722 (tmm) REVERT: E 386 ASN cc_start: 0.7494 (t0) cc_final: 0.6900 (t0) REVERT: E 394 TRP cc_start: 0.7348 (m100) cc_final: 0.6309 (m100) REVERT: E 424 PHE cc_start: 0.7275 (m-80) cc_final: 0.6681 (m-80) REVERT: E 436 LYS cc_start: 0.8193 (pptt) cc_final: 0.7900 (pptt) REVERT: N 21 TRP cc_start: 0.7695 (m100) cc_final: 0.6983 (m100) REVERT: N 22 GLU cc_start: 0.7133 (tp30) cc_final: 0.6899 (tp30) REVERT: N 24 ILE cc_start: 0.7299 (pt) cc_final: 0.7088 (pt) REVERT: N 53 GLU cc_start: 0.6486 (tm-30) cc_final: 0.6236 (tm-30) REVERT: N 62 ARG cc_start: 0.6335 (mtm-85) cc_final: 0.5990 (mpp80) REVERT: N 83 GLN cc_start: 0.7440 (mp-120) cc_final: 0.7209 (mm-40) REVERT: N 86 ARG cc_start: 0.5286 (tpt170) cc_final: 0.3200 (mmt90) REVERT: N 92 PHE cc_start: 0.7496 (p90) cc_final: 0.6967 (p90) REVERT: N 100 ASN cc_start: 0.6908 (t0) cc_final: 0.6427 (t0) REVERT: N 117 LEU cc_start: 0.7235 (mt) cc_final: 0.6666 (mp) REVERT: N 121 ARG cc_start: 0.7183 (mtm180) cc_final: 0.6710 (mtm-85) REVERT: N 123 GLU cc_start: 0.8408 (mm-30) cc_final: 0.7682 (tp30) REVERT: N 134 GLN cc_start: 0.7552 (tt0) cc_final: 0.7041 (tt0) REVERT: N 154 LYS cc_start: 0.8406 (mmtt) cc_final: 0.7973 (mmtm) REVERT: N 161 ASP cc_start: 0.7898 (p0) cc_final: 0.7566 (p0) REVERT: N 164 MET cc_start: 0.7077 (tpp) cc_final: 0.6731 (tpp) REVERT: N 174 LYS cc_start: 0.7625 (mppt) cc_final: 0.7005 (mppt) REVERT: N 181 GLU cc_start: 0.7652 (mt-10) cc_final: 0.6942 (mt-10) REVERT: N 207 LEU cc_start: 0.8217 (mm) cc_final: 0.7882 (tp) REVERT: N 216 LYS cc_start: 0.6832 (mttt) cc_final: 0.6520 (mttt) REVERT: N 225 LEU cc_start: 0.8376 (mt) cc_final: 0.8014 (mt) REVERT: N 270 PHE cc_start: 0.7844 (t80) cc_final: 0.7444 (t80) REVERT: N 280 GLN cc_start: 0.8005 (mp10) cc_final: 0.7778 (pm20) REVERT: N 290 THR cc_start: 0.8332 (m) cc_final: 0.6625 (p) REVERT: N 292 GLN cc_start: 0.8506 (tt0) cc_final: 0.8252 (tt0) REVERT: N 293 MET cc_start: 0.6584 (mtt) cc_final: 0.6162 (mtt) REVERT: N 329 GLN cc_start: 0.7670 (mm110) cc_final: 0.7082 (mt0) REVERT: N 335 ASN cc_start: 0.7587 (m110) cc_final: 0.7255 (m110) REVERT: N 336 LYS cc_start: 0.8563 (ptpt) cc_final: 0.7960 (ptpp) REVERT: N 337 ASN cc_start: 0.8092 (m-40) cc_final: 0.7881 (m-40) REVERT: N 338 SER cc_start: 0.8643 (m) cc_final: 0.8019 (t) REVERT: N 367 PHE cc_start: 0.7678 (t80) cc_final: 0.7263 (t80) REVERT: N 368 ILE cc_start: 0.8057 (mp) cc_final: 0.7569 (mp) REVERT: N 389 PHE cc_start: 0.7342 (t80) cc_final: 0.7062 (t80) REVERT: N 417 ASP cc_start: 0.6534 (m-30) cc_final: 0.5276 (m-30) REVERT: N 420 SER cc_start: 0.7102 (p) cc_final: 0.6655 (t) REVERT: N 421 GLU cc_start: 0.7313 (pt0) cc_final: 0.6123 (pt0) REVERT: N 423 GLN cc_start: 0.8584 (tp40) cc_final: 0.7847 (tp-100) REVERT: W 95 MET cc_start: 0.5400 (mmm) cc_final: 0.4735 (mmm) REVERT: W 101 ASP cc_start: 0.6267 (t0) cc_final: 0.5402 (p0) REVERT: W 119 ILE cc_start: 0.7054 (mt) cc_final: 0.6794 (mt) REVERT: W 122 MET cc_start: 0.3535 (mmm) cc_final: 0.3052 (mpp) REVERT: W 166 LYS cc_start: 0.7868 (tmmt) cc_final: 0.7519 (tmmt) REVERT: W 197 MET cc_start: 0.6235 (mmp) cc_final: 0.6030 (mmp) REVERT: W 206 SER cc_start: 0.7612 (m) cc_final: 0.7064 (t) REVERT: W 250 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6808 (mt-10) REVERT: W 274 TYR cc_start: 0.5615 (t80) cc_final: 0.4786 (t80) REVERT: W 280 SER cc_start: 0.7054 (t) cc_final: 0.6758 (p) REVERT: W 282 MET cc_start: 0.7824 (tpt) cc_final: 0.7319 (tpt) REVERT: F 22 GLU cc_start: 0.7177 (tm-30) cc_final: 0.6753 (tm-30) REVERT: F 91 GLN cc_start: 0.8046 (mp10) cc_final: 0.7276 (mp10) REVERT: F 97 GLN cc_start: 0.6848 (tp-100) cc_final: 0.6453 (tp-100) REVERT: F 116 ILE cc_start: 0.7851 (mm) cc_final: 0.7574 (tp) REVERT: F 139 GLN cc_start: 0.7202 (mp10) cc_final: 0.6470 (mp10) REVERT: F 175 PHE cc_start: 0.7345 (m-80) cc_final: 0.6979 (m-10) REVERT: F 205 ASP cc_start: 0.7655 (m-30) cc_final: 0.7418 (m-30) REVERT: F 217 ASP cc_start: 0.7550 (t70) cc_final: 0.7252 (t70) REVERT: F 233 LEU cc_start: 0.7659 (mp) cc_final: 0.7371 (tt) REVERT: F 277 THR cc_start: 0.8043 (t) cc_final: 0.6921 (p) REVERT: F 286 LYS cc_start: 0.7723 (mtpp) cc_final: 0.7481 (mtpp) REVERT: F 306 ASN cc_start: 0.8209 (m110) cc_final: 0.7715 (m-40) REVERT: F 308 MET cc_start: 0.7536 (mmm) cc_final: 0.7042 (mmm) REVERT: F 310 LYS cc_start: 0.7739 (mmmt) cc_final: 0.7511 (mmmm) REVERT: F 319 MET cc_start: 0.6513 (tpt) cc_final: 0.5615 (tpt) REVERT: F 322 CYS cc_start: 0.7966 (t) cc_final: 0.7597 (t) REVERT: F 323 LEU cc_start: 0.8224 (mp) cc_final: 0.7979 (mt) REVERT: F 333 ASP cc_start: 0.8688 (p0) cc_final: 0.8419 (p0) REVERT: F 345 ARG cc_start: 0.8529 (mmm160) cc_final: 0.8050 (tpp-160) REVERT: F 382 CYS cc_start: 0.7831 (t) cc_final: 0.7579 (t) REVERT: F 383 MET cc_start: 0.7726 (tmm) cc_final: 0.6810 (tmm) REVERT: F 386 ASN cc_start: 0.7835 (t0) cc_final: 0.7114 (t0) REVERT: F 425 SER cc_start: 0.7154 (t) cc_final: 0.6646 (m) REVERT: O 1 MET cc_start: 0.6342 (mmp) cc_final: 0.5888 (mmp) REVERT: O 31 ASP cc_start: 0.7374 (t70) cc_final: 0.6735 (t70) REVERT: O 53 GLU cc_start: 0.5498 (tm-30) cc_final: 0.5285 (tm-30) REVERT: O 65 LEU cc_start: 0.7809 (mp) cc_final: 0.7550 (mt) REVERT: O 128 ASP cc_start: 0.6569 (t70) cc_final: 0.6200 (t70) REVERT: O 149 THR cc_start: 0.7766 (p) cc_final: 0.7509 (p) REVERT: O 154 LYS cc_start: 0.7143 (tttm) cc_final: 0.6858 (mtpp) REVERT: O 164 MET cc_start: 0.7040 (tpp) cc_final: 0.6552 (tpp) REVERT: O 166 THR cc_start: 0.8051 (p) cc_final: 0.6591 (m) REVERT: O 167 PHE cc_start: 0.7167 (m-10) cc_final: 0.6743 (m-80) REVERT: O 170 MET cc_start: 0.8018 (mmm) cc_final: 0.7772 (mmt) REVERT: O 174 LYS cc_start: 0.8241 (mppt) cc_final: 0.7701 (mppt) REVERT: O 191 GLN cc_start: 0.7277 (mp-120) cc_final: 0.6553 (mp-120) REVERT: O 192 LEU cc_start: 0.7401 (mt) cc_final: 0.6860 (mt) REVERT: O 257 MET cc_start: 0.6741 (mmm) cc_final: 0.6414 (mmm) REVERT: O 267 MET cc_start: 0.7629 (ttp) cc_final: 0.7375 (ttp) REVERT: O 280 GLN cc_start: 0.8064 (mp10) cc_final: 0.7824 (mp10) REVERT: O 281 TYR cc_start: 0.7708 (m-80) cc_final: 0.6719 (t80) REVERT: O 288 GLU cc_start: 0.7504 (tt0) cc_final: 0.7227 (tt0) REVERT: O 293 MET cc_start: 0.6676 (ttm) cc_final: 0.6109 (tpp) REVERT: O 299 MET cc_start: 0.7479 (mmp) cc_final: 0.6994 (mmp) REVERT: O 303 CYS cc_start: 0.6015 (m) cc_final: 0.5239 (m) REVERT: O 312 THR cc_start: 0.8150 (t) cc_final: 0.7544 (t) REVERT: O 327 ASP cc_start: 0.6976 (m-30) cc_final: 0.6776 (m-30) REVERT: O 329 GLN cc_start: 0.7197 (mm-40) cc_final: 0.6610 (mm-40) REVERT: O 350 LYS cc_start: 0.7596 (tptt) cc_final: 0.7325 (tppt) REVERT: O 366 THR cc_start: 0.7667 (m) cc_final: 0.7442 (m) REVERT: O 367 PHE cc_start: 0.7496 (t80) cc_final: 0.7112 (t80) REVERT: O 388 MET cc_start: 0.5185 (mmt) cc_final: 0.4871 (mmp) REVERT: O 391 ARG cc_start: 0.4214 (ptt180) cc_final: 0.3859 (ptt180) REVERT: O 406 MET cc_start: 0.5413 (ppp) cc_final: 0.4595 (ppp) REVERT: O 417 ASP cc_start: 0.6428 (m-30) cc_final: 0.5476 (t0) REVERT: O 421 GLU cc_start: 0.7479 (pt0) cc_final: 0.6874 (pt0) REVERT: X 59 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7123 (mm-30) REVERT: X 68 LYS cc_start: 0.2701 (mppt) cc_final: 0.2278 (tppt) REVERT: X 105 MET cc_start: 0.5233 (ptp) cc_final: 0.4813 (ptp) REVERT: X 185 GLU cc_start: 0.6687 (mt-10) cc_final: 0.6282 (mt-10) REVERT: X 265 ILE cc_start: 0.7949 (mm) cc_final: 0.7719 (mp) REVERT: X 282 MET cc_start: 0.7700 (tpt) cc_final: 0.7428 (tpp) REVERT: G 3 GLU cc_start: 0.5175 (mp0) cc_final: 0.4917 (mp0) REVERT: G 56 ASN cc_start: 0.7444 (t0) cc_final: 0.7071 (t0) REVERT: G 61 GLU cc_start: 0.7543 (tm-30) cc_final: 0.7189 (tm-30) REVERT: G 83 GLU cc_start: 0.6759 (tm-30) cc_final: 0.6519 (tm-30) REVERT: G 108 ASN cc_start: 0.6486 (t0) cc_final: 0.5541 (t0) REVERT: G 124 VAL cc_start: 0.7896 (m) cc_final: 0.7611 (p) REVERT: G 139 GLN cc_start: 0.7583 (mm-40) cc_final: 0.7266 (mp10) REVERT: G 144 PHE cc_start: 0.7835 (m-80) cc_final: 0.7514 (m-10) REVERT: G 160 MET cc_start: 0.7765 (mmp) cc_final: 0.7446 (tpp) REVERT: G 161 GLU cc_start: 0.7098 (tm-30) cc_final: 0.6738 (tm-30) REVERT: G 182 GLN cc_start: 0.6625 (pm20) cc_final: 0.6393 (pm20) REVERT: G 189 GLU cc_start: 0.6845 (pm20) cc_final: 0.6126 (pm20) REVERT: G 192 ASN cc_start: 0.8071 (m-40) cc_final: 0.7489 (m-40) REVERT: G 203 HIS cc_start: 0.7248 (m-70) cc_final: 0.6984 (m170) REVERT: G 209 MET cc_start: 0.6800 (mpp) cc_final: 0.5390 (mpp) REVERT: G 211 ASP cc_start: 0.7100 (t70) cc_final: 0.6641 (t0) REVERT: G 225 ILE cc_start: 0.7468 (mm) cc_final: 0.7108 (mm) REVERT: G 230 TYR cc_start: 0.6650 (m-80) cc_final: 0.6359 (m-80) REVERT: G 261 PHE cc_start: 0.8325 (m-10) cc_final: 0.7936 (m-10) REVERT: G 264 ASN cc_start: 0.7806 (m-40) cc_final: 0.6871 (m110) REVERT: G 282 ILE cc_start: 0.8503 (mm) cc_final: 0.8280 (mm) REVERT: G 298 THR cc_start: 0.8081 (m) cc_final: 0.7765 (p) REVERT: G 303 GLU cc_start: 0.7682 (pt0) cc_final: 0.7448 (pt0) REVERT: G 312 ASP cc_start: 0.7177 (t0) cc_final: 0.6818 (t0) REVERT: G 324 LEU cc_start: 0.8344 (mp) cc_final: 0.7934 (mp) REVERT: G 326 ARG cc_start: 0.7348 (mmm-85) cc_final: 0.6793 (ttm170) REVERT: G 342 LYS cc_start: 0.8130 (mttm) cc_final: 0.7717 (mttp) REVERT: G 358 LYS cc_start: 0.7915 (tppp) cc_final: 0.7543 (tppp) REVERT: G 359 VAL cc_start: 0.8266 (t) cc_final: 0.7924 (t) REVERT: G 381 VAL cc_start: 0.7288 (t) cc_final: 0.6560 (p) REVERT: G 382 CYS cc_start: 0.7570 (t) cc_final: 0.6396 (m) REVERT: G 383 MET cc_start: 0.7367 (tmm) cc_final: 0.6585 (tmm) REVERT: G 385 SER cc_start: 0.7823 (t) cc_final: 0.7558 (p) REVERT: G 386 ASN cc_start: 0.7635 (t0) cc_final: 0.7035 (t0) REVERT: G 394 TRP cc_start: 0.7518 (m100) cc_final: 0.7195 (m100) REVERT: G 398 ASP cc_start: 0.7806 (t70) cc_final: 0.7517 (t0) REVERT: G 407 LYS cc_start: 0.7662 (mmmm) cc_final: 0.6878 (mtpt) REVERT: G 429 GLU cc_start: 0.7231 (tp30) cc_final: 0.6637 (pp20) REVERT: G 430 ASP cc_start: 0.6961 (t70) cc_final: 0.6499 (t0) REVERT: P 1 MET cc_start: 0.6454 (mmp) cc_final: 0.5728 (mmp) REVERT: P 15 GLN cc_start: 0.7851 (mm-40) cc_final: 0.7532 (tp-100) REVERT: P 19 LYS cc_start: 0.7735 (tppt) cc_final: 0.7484 (tppt) REVERT: P 22 GLU cc_start: 0.7234 (tm-30) cc_final: 0.6786 (tm-30) REVERT: P 65 LEU cc_start: 0.7620 (mp) cc_final: 0.7271 (mt) REVERT: P 73 MET cc_start: 0.7441 (ttp) cc_final: 0.7142 (ttp) REVERT: P 74 ASP cc_start: 0.7397 (m-30) cc_final: 0.6980 (m-30) REVERT: P 121 ARG cc_start: 0.7459 (mtm110) cc_final: 0.7005 (mtm110) REVERT: P 123 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8089 (mm-30) REVERT: P 157 GLU cc_start: 0.7840 (tp30) cc_final: 0.7296 (tp30) REVERT: P 170 MET cc_start: 0.7835 (ptm) cc_final: 0.7558 (ptp) REVERT: P 174 LYS cc_start: 0.7768 (mppt) cc_final: 0.7264 (mppt) REVERT: P 195 ASN cc_start: 0.8130 (m-40) cc_final: 0.7822 (m110) REVERT: P 292 GLN cc_start: 0.8204 (tm-30) cc_final: 0.7880 (tm-30) REVERT: P 293 MET cc_start: 0.7750 (ttm) cc_final: 0.7473 (ttm) REVERT: P 295 ASP cc_start: 0.7791 (t70) cc_final: 0.7437 (t0) REVERT: P 296 SER cc_start: 0.8319 (m) cc_final: 0.7950 (t) REVERT: P 303 CYS cc_start: 0.7480 (m) cc_final: 0.7236 (m) REVERT: P 307 HIS cc_start: 0.8000 (m90) cc_final: 0.7790 (m90) REVERT: P 323 MET cc_start: 0.7862 (mmm) cc_final: 0.6427 (tpp) REVERT: P 327 ASP cc_start: 0.7674 (m-30) cc_final: 0.7301 (m-30) REVERT: P 330 MET cc_start: 0.7226 (mmp) cc_final: 0.6868 (mmp) REVERT: P 337 ASN cc_start: 0.8257 (m110) cc_final: 0.7919 (m110) REVERT: P 368 ILE cc_start: 0.7625 (mm) cc_final: 0.7420 (mm) REVERT: P 379 LYS cc_start: 0.7298 (ttmt) cc_final: 0.6938 (ttpp) REVERT: P 385 PHE cc_start: 0.8062 (t80) cc_final: 0.7642 (t80) REVERT: P 404 ASP cc_start: 0.8012 (t70) cc_final: 0.7232 (t70) REVERT: P 406 MET cc_start: 0.6636 (ptm) cc_final: 0.6306 (ptm) REVERT: P 407 GLU cc_start: 0.6506 (mt-10) cc_final: 0.6168 (mt-10) REVERT: P 412 GLU cc_start: 0.7454 (tm-30) cc_final: 0.6994 (tm-30) REVERT: P 417 ASP cc_start: 0.7419 (m-30) cc_final: 0.5878 (t0) REVERT: P 418 LEU cc_start: 0.7862 (tp) cc_final: 0.7633 (tp) REVERT: Z 9 ILE cc_start: 0.7127 (mp) cc_final: 0.6925 (mp) REVERT: Z 98 LYS cc_start: 0.5828 (ttmt) cc_final: 0.5519 (ttmt) REVERT: Z 105 MET cc_start: 0.5346 (ptt) cc_final: 0.5042 (ptm) REVERT: Z 154 SER cc_start: 0.7881 (t) cc_final: 0.7573 (t) REVERT: Z 166 LYS cc_start: 0.7300 (tmmt) cc_final: 0.5937 (mttp) REVERT: Z 180 MET cc_start: 0.6216 (mpp) cc_final: 0.5660 (mpp) REVERT: Z 185 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7012 (mt-10) REVERT: Z 198 ASN cc_start: 0.5148 (t0) cc_final: 0.4943 (t0) REVERT: Z 220 GLU cc_start: 0.8269 (tp30) cc_final: 0.7337 (tp30) REVERT: Z 250 GLU cc_start: 0.7294 (mt-10) cc_final: 0.7078 (mt-10) REVERT: Z 256 LYS cc_start: 0.6280 (mmmm) cc_final: 0.6048 (mmmm) REVERT: Z 274 TYR cc_start: 0.4395 (t80) cc_final: 0.2933 (t80) REVERT: Z 282 MET cc_start: 0.8107 (tpt) cc_final: 0.7665 (tpt) REVERT: H 99 ILE cc_start: 0.8305 (mm) cc_final: 0.7897 (tp) REVERT: H 108 ASN cc_start: 0.7246 (t0) cc_final: 0.6650 (t0) REVERT: H 133 ASP cc_start: 0.6891 (m-30) cc_final: 0.6392 (m-30) REVERT: H 172 LYS cc_start: 0.7025 (mppt) cc_final: 0.6558 (mmtm) REVERT: H 198 HIS cc_start: 0.6179 (t-90) cc_final: 0.5941 (t-90) REVERT: H 208 PHE cc_start: 0.7433 (m-80) cc_final: 0.7230 (m-80) REVERT: H 230 TYR cc_start: 0.6508 (m-80) cc_final: 0.6089 (m-80) REVERT: H 232 ASN cc_start: 0.6240 (m-40) cc_final: 0.5986 (m-40) REVERT: H 235 ARG cc_start: 0.6679 (mpp80) cc_final: 0.6273 (mpp80) REVERT: H 240 ILE cc_start: 0.6695 (mt) cc_final: 0.6493 (mt) REVERT: H 278 TYR cc_start: 0.7110 (t80) cc_final: 0.6506 (t80) REVERT: H 298 THR cc_start: 0.8382 (p) cc_final: 0.8121 (t) REVERT: H 310 LYS cc_start: 0.8439 (mmmt) cc_final: 0.7689 (mttm) REVERT: H 314 ARG cc_start: 0.7787 (mtt90) cc_final: 0.6829 (mtt90) REVERT: H 319 MET cc_start: 0.7006 (mmm) cc_final: 0.6794 (mmm) REVERT: H 344 LYS cc_start: 0.8409 (ttmt) cc_final: 0.8068 (ptmm) REVERT: H 359 VAL cc_start: 0.8584 (p) cc_final: 0.8248 (m) REVERT: H 381 VAL cc_start: 0.7915 (t) cc_final: 0.7693 (p) REVERT: H 390 ILE cc_start: 0.8325 (mp) cc_final: 0.7990 (tp) REVERT: H 398 ASP cc_start: 0.8160 (t0) cc_final: 0.7891 (t70) REVERT: H 414 TYR cc_start: 0.7972 (m-80) cc_final: 0.7558 (m-80) REVERT: H 419 MET cc_start: 0.6788 (mmt) cc_final: 0.6507 (mtp) REVERT: H 431 MET cc_start: 0.6883 (tpp) cc_final: 0.6453 (tpp) REVERT: R 6 HIS cc_start: 0.6971 (t70) cc_final: 0.6174 (t70) REVERT: R 22 GLU cc_start: 0.6143 (tm-30) cc_final: 0.5637 (tm-30) REVERT: R 36 TYR cc_start: 0.7553 (t80) cc_final: 0.7306 (t80) REVERT: R 41 ASP cc_start: 0.7573 (p0) cc_final: 0.7347 (p0) REVERT: R 45 GLU cc_start: 0.6507 (tp30) cc_final: 0.5965 (tp30) REVERT: R 46 ARG cc_start: 0.8016 (mmm-85) cc_final: 0.7669 (mmm-85) REVERT: R 48 ASN cc_start: 0.7545 (p0) cc_final: 0.6786 (t0) REVERT: R 83 GLN cc_start: 0.7685 (mp-120) cc_final: 0.7037 (mm-40) REVERT: R 133 PHE cc_start: 0.6555 (m-80) cc_final: 0.5592 (m-80) REVERT: R 161 ASP cc_start: 0.7725 (p0) cc_final: 0.7483 (p0) REVERT: R 165 ASN cc_start: 0.7784 (t0) cc_final: 0.7356 (t0) REVERT: R 174 LYS cc_start: 0.8131 (mppt) cc_final: 0.7623 (mppt) REVERT: R 191 GLN cc_start: 0.8125 (mp-120) cc_final: 0.7921 (mm-40) REVERT: R 195 ASN cc_start: 0.6977 (m110) cc_final: 0.6555 (m110) REVERT: R 216 LYS cc_start: 0.6391 (mtmm) cc_final: 0.6018 (mtmm) REVERT: R 242 PHE cc_start: 0.8163 (m-80) cc_final: 0.7728 (m-10) REVERT: R 257 MET cc_start: 0.7254 (tpp) cc_final: 0.6584 (tpp) REVERT: R 267 MET cc_start: 0.7557 (ttp) cc_final: 0.7082 (ttp) REVERT: R 276 ARG cc_start: 0.7575 (tmt-80) cc_final: 0.7177 (tmt-80) REVERT: R 288 GLU cc_start: 0.6986 (tt0) cc_final: 0.6566 (tt0) REVERT: R 290 THR cc_start: 0.8126 (m) cc_final: 0.7816 (p) REVERT: R 295 ASP cc_start: 0.7522 (t70) cc_final: 0.7216 (t70) REVERT: R 330 MET cc_start: 0.7281 (mmp) cc_final: 0.7064 (mmt) REVERT: R 367 PHE cc_start: 0.7382 (t80) cc_final: 0.7097 (t80) REVERT: R 414 ASN cc_start: 0.7160 (p0) cc_final: 0.6897 (p0) REVERT: a 59 GLU cc_start: 0.6193 (pm20) cc_final: 0.5834 (pm20) REVERT: a 95 MET cc_start: 0.4410 (tpt) cc_final: 0.4193 (tpt) REVERT: a 108 ILE cc_start: 0.7798 (mp) cc_final: 0.7575 (mp) REVERT: a 154 SER cc_start: 0.7217 (t) cc_final: 0.6465 (t) REVERT: a 166 LYS cc_start: 0.7754 (tmmt) cc_final: 0.7273 (tmmt) REVERT: a 253 ASN cc_start: 0.6921 (p0) cc_final: 0.6248 (m110) REVERT: a 282 MET cc_start: 0.7895 (tpt) cc_final: 0.7321 (tpt) REVERT: a 286 LEU cc_start: 0.7509 (mm) cc_final: 0.7212 (mm) outliers start: 4 outliers final: 4 residues processed: 3005 average time/residue: 0.8365 time to fit residues: 4247.3663 Evaluate side-chains 2853 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2849 time to evaluate : 6.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 915 optimal weight: 4.9990 chunk 964 optimal weight: 0.9980 chunk 879 optimal weight: 6.9990 chunk 937 optimal weight: 2.9990 chunk 963 optimal weight: 5.9990 chunk 564 optimal weight: 9.9990 chunk 408 optimal weight: 0.7980 chunk 736 optimal weight: 0.9980 chunk 287 optimal weight: 9.9990 chunk 847 optimal weight: 10.0000 chunk 886 optimal weight: 6.9990 overall best weight: 2.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 306 ASN ** I 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 426 GLN A 35 GLN A 306 ASN A 348 GLN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 307 HIS ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 348 GLN ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 348 GLN L 190 HIS L 247 ASN ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 337 ASN ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 100 ASN ** E 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 28 HIS ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 HIS ** N 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 204 ASN ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 83 GLN O 191 GLN ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 423 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 152 ASN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 152 ASN ** Z 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 255 ASN H 364 GLN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 8 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6506 moved from start: 0.6040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 85851 Z= 0.237 Angle : 0.622 8.722 116424 Z= 0.321 Chirality : 0.046 0.289 12816 Planarity : 0.004 0.073 15075 Dihedral : 10.770 179.948 12231 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 18.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 0.03 % Allowed : 0.54 % Favored : 99.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.24 % 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: -1.02 (0.08), residues: 10530 helix: -0.08 (0.08), residues: 4320 sheet: -0.58 (0.13), residues: 1755 loop : -1.20 (0.09), residues: 4455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP H 352 HIS 0.012 0.001 HIS I 94 PHE 0.032 0.002 PHE I 261 TYR 0.040 0.002 TYR A 24 ARG 0.014 0.001 ARG L 62 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2969 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2966 time to evaluate : 6.944 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 22 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7054 (tp30) REVERT: I 24 TYR cc_start: 0.7411 (m-10) cc_final: 0.6599 (m-10) REVERT: I 28 HIS cc_start: 0.7784 (m-70) cc_final: 0.7522 (m-70) REVERT: I 31 GLN cc_start: 0.6847 (mt0) cc_final: 0.6559 (mt0) REVERT: I 53 ASP cc_start: 0.7619 (m-30) cc_final: 0.7291 (m-30) REVERT: I 56 ASN cc_start: 0.7470 (t0) cc_final: 0.6857 (t0) REVERT: I 80 VAL cc_start: 0.8475 (p) cc_final: 0.8146 (m) REVERT: I 91 GLN cc_start: 0.7526 (mp10) cc_final: 0.7173 (mp10) REVERT: I 108 ASN cc_start: 0.7025 (t0) cc_final: 0.6483 (t0) REVERT: I 138 LEU cc_start: 0.7279 (tp) cc_final: 0.7008 (tp) REVERT: I 161 GLU cc_start: 0.7341 (tm-30) cc_final: 0.6962 (tm-30) REVERT: I 166 ASP cc_start: 0.7387 (t70) cc_final: 0.7178 (t70) REVERT: I 167 TYR cc_start: 0.7767 (m-10) cc_final: 0.7446 (m-10) REVERT: I 189 GLU cc_start: 0.7063 (pm20) cc_final: 0.6409 (pm20) REVERT: I 192 ASN cc_start: 0.8126 (m110) cc_final: 0.7835 (m110) REVERT: I 209 MET cc_start: 0.7082 (mpp) cc_final: 0.6160 (mpp) REVERT: I 211 ASP cc_start: 0.6856 (t70) cc_final: 0.6507 (t0) REVERT: I 223 LEU cc_start: 0.7407 (tp) cc_final: 0.7040 (tp) REVERT: I 236 LEU cc_start: 0.7768 (tt) cc_final: 0.7513 (tt) REVERT: I 261 PHE cc_start: 0.8191 (m-10) cc_final: 0.7968 (m-80) REVERT: I 278 TYR cc_start: 0.8166 (t80) cc_final: 0.7782 (t80) REVERT: I 303 GLU cc_start: 0.7765 (pt0) cc_final: 0.7262 (pt0) REVERT: I 308 MET cc_start: 0.7911 (mmm) cc_final: 0.7577 (mtp) REVERT: I 312 ASP cc_start: 0.7291 (t70) cc_final: 0.6675 (t70) REVERT: I 323 LEU cc_start: 0.8199 (mp) cc_final: 0.7847 (mp) REVERT: I 324 LEU cc_start: 0.8144 (mp) cc_final: 0.7800 (mp) REVERT: I 344 LYS cc_start: 0.8499 (ttpp) cc_final: 0.8186 (ttpp) REVERT: I 383 MET cc_start: 0.6709 (tmm) cc_final: 0.6050 (tmm) REVERT: I 386 ASN cc_start: 0.7783 (t0) cc_final: 0.6985 (t0) REVERT: I 394 TRP cc_start: 0.7398 (m100) cc_final: 0.6816 (m100) REVERT: I 398 ASP cc_start: 0.8257 (t70) cc_final: 0.8034 (t70) REVERT: I 419 MET cc_start: 0.5949 (tpt) cc_final: 0.5274 (mtt) REVERT: I 420 GLU cc_start: 0.8160 (pt0) cc_final: 0.7189 (pt0) REVERT: Q 22 GLU cc_start: 0.7154 (tm-30) cc_final: 0.6883 (tm-30) REVERT: Q 40 SER cc_start: 0.7087 (m) cc_final: 0.6870 (p) REVERT: Q 47 ILE cc_start: 0.8824 (tt) cc_final: 0.8621 (tt) REVERT: Q 48 ASN cc_start: 0.8222 (p0) cc_final: 0.7841 (p0) REVERT: Q 53 GLU cc_start: 0.6076 (tm-30) cc_final: 0.5856 (tm-30) REVERT: Q 62 ARG cc_start: 0.7974 (ptp-110) cc_final: 0.7431 (ttm110) REVERT: Q 73 MET cc_start: 0.6964 (mmm) cc_final: 0.6728 (mmm) REVERT: Q 74 ASP cc_start: 0.7231 (m-30) cc_final: 0.6795 (m-30) REVERT: Q 88 ASP cc_start: 0.6927 (t70) cc_final: 0.6600 (t70) REVERT: Q 89 ASN cc_start: 0.8380 (m110) cc_final: 0.8110 (m-40) REVERT: Q 154 LYS cc_start: 0.8048 (mmtt) cc_final: 0.7349 (mmmm) REVERT: Q 164 MET cc_start: 0.7184 (tpp) cc_final: 0.6391 (tpp) REVERT: Q 174 LYS cc_start: 0.7489 (mppt) cc_final: 0.7133 (mppt) REVERT: Q 181 GLU cc_start: 0.7498 (mt-10) cc_final: 0.6972 (mt-10) REVERT: Q 192 LEU cc_start: 0.8445 (mt) cc_final: 0.8005 (mt) REVERT: Q 204 ASN cc_start: 0.7540 (m-40) cc_final: 0.7284 (t0) REVERT: Q 216 LYS cc_start: 0.5967 (mtmm) cc_final: 0.5555 (mtmm) REVERT: Q 224 ASP cc_start: 0.7450 (p0) cc_final: 0.6800 (p0) REVERT: Q 225 LEU cc_start: 0.7981 (mt) cc_final: 0.7514 (tt) REVERT: Q 233 MET cc_start: 0.7646 (mmm) cc_final: 0.7404 (mmm) REVERT: Q 247 ASN cc_start: 0.6535 (m-40) cc_final: 0.6151 (m-40) REVERT: Q 256 ASN cc_start: 0.7566 (m-40) cc_final: 0.7337 (m-40) REVERT: Q 257 MET cc_start: 0.6682 (mmm) cc_final: 0.6366 (mmm) REVERT: Q 267 MET cc_start: 0.7435 (ttp) cc_final: 0.7086 (ttp) REVERT: Q 307 HIS cc_start: 0.8018 (m-70) cc_final: 0.7653 (m-70) REVERT: Q 312 THR cc_start: 0.7676 (t) cc_final: 0.6760 (p) REVERT: Q 323 MET cc_start: 0.7432 (ttt) cc_final: 0.7096 (ttt) REVERT: Q 330 MET cc_start: 0.7125 (tpp) cc_final: 0.6824 (tpp) REVERT: Q 331 LEU cc_start: 0.7733 (tp) cc_final: 0.7437 (tp) REVERT: Q 337 ASN cc_start: 0.8323 (m110) cc_final: 0.8037 (m110) REVERT: Q 350 LYS cc_start: 0.6396 (tptm) cc_final: 0.5658 (tptm) REVERT: Q 362 LYS cc_start: 0.7167 (tppp) cc_final: 0.6310 (tppp) REVERT: Q 384 GLN cc_start: 0.7034 (mt0) cc_final: 0.6659 (mt0) REVERT: Q 404 ASP cc_start: 0.8023 (t70) cc_final: 0.7508 (t70) REVERT: Q 406 MET cc_start: 0.6660 (ptm) cc_final: 0.6396 (ptm) REVERT: Q 412 GLU cc_start: 0.7359 (tm-30) cc_final: 0.7021 (tm-30) REVERT: Y 12 MET cc_start: 0.4316 (mtt) cc_final: 0.4077 (mtt) REVERT: Y 20 GLU cc_start: 0.6426 (tm-30) cc_final: 0.6186 (tm-30) REVERT: Y 95 MET cc_start: 0.6168 (mmp) cc_final: 0.5716 (mmp) REVERT: Y 98 LYS cc_start: 0.7004 (tttm) cc_final: 0.6613 (tttm) REVERT: Y 127 GLU cc_start: 0.5503 (mp0) cc_final: 0.5283 (mp0) REVERT: Y 154 SER cc_start: 0.7857 (t) cc_final: 0.7374 (p) REVERT: Y 185 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7568 (mt-10) REVERT: Y 215 GLU cc_start: 0.6804 (tp30) cc_final: 0.6425 (tp30) REVERT: Y 256 LYS cc_start: 0.6866 (tptp) cc_final: 0.6484 (ttmm) REVERT: Y 282 MET cc_start: 0.7896 (tpt) cc_final: 0.7136 (tpt) REVERT: A 20 CYS cc_start: 0.8117 (t) cc_final: 0.7171 (t) REVERT: A 22 GLU cc_start: 0.7954 (tp30) cc_final: 0.7376 (tp30) REVERT: A 24 TYR cc_start: 0.7315 (m-80) cc_final: 0.6966 (m-80) REVERT: A 28 HIS cc_start: 0.7237 (m170) cc_final: 0.6380 (m170) REVERT: A 56 ASN cc_start: 0.7273 (t0) cc_final: 0.6841 (t0) REVERT: A 83 GLU cc_start: 0.7451 (tm-30) cc_final: 0.6624 (tm-30) REVERT: A 91 GLN cc_start: 0.6664 (mm110) cc_final: 0.6048 (mm110) REVERT: A 108 ASN cc_start: 0.7473 (t0) cc_final: 0.6931 (t0) REVERT: A 120 ILE cc_start: 0.8390 (tp) cc_final: 0.8134 (tp) REVERT: A 182 GLN cc_start: 0.6310 (mp-120) cc_final: 0.5961 (mp-120) REVERT: A 198 HIS cc_start: 0.6338 (t70) cc_final: 0.5653 (t70) REVERT: A 205 ASP cc_start: 0.7066 (m-30) cc_final: 0.6720 (m-30) REVERT: A 211 ASP cc_start: 0.7790 (t0) cc_final: 0.7378 (t0) REVERT: A 230 TYR cc_start: 0.5862 (m-80) cc_final: 0.4252 (m-80) REVERT: A 232 ASN cc_start: 0.5833 (m110) cc_final: 0.5577 (m110) REVERT: A 235 ARG cc_start: 0.7005 (mpp80) cc_final: 0.6544 (mpp80) REVERT: A 249 ARG cc_start: 0.7220 (mtm110) cc_final: 0.6925 (mtp85) REVERT: A 277 THR cc_start: 0.8271 (t) cc_final: 0.7291 (p) REVERT: A 293 SER cc_start: 0.7486 (p) cc_final: 0.7178 (p) REVERT: A 308 MET cc_start: 0.7474 (mmm) cc_final: 0.6840 (mmm) REVERT: A 310 LYS cc_start: 0.8416 (mmmt) cc_final: 0.7873 (mttm) REVERT: A 312 ASP cc_start: 0.7073 (t70) cc_final: 0.6609 (t0) REVERT: A 344 LYS cc_start: 0.8327 (ttmt) cc_final: 0.8017 (ttpp) REVERT: A 383 MET cc_start: 0.5889 (tmm) cc_final: 0.5667 (tmm) REVERT: A 384 LEU cc_start: 0.7393 (mm) cc_final: 0.7156 (mm) REVERT: A 385 SER cc_start: 0.7338 (p) cc_final: 0.7134 (p) REVERT: A 386 ASN cc_start: 0.7416 (t0) cc_final: 0.7083 (t0) REVERT: A 400 LYS cc_start: 0.7905 (ptpt) cc_final: 0.7649 (ptmt) REVERT: A 407 LYS cc_start: 0.8654 (mttp) cc_final: 0.8157 (mtmm) REVERT: A 419 MET cc_start: 0.6443 (mmm) cc_final: 0.6021 (mmp) REVERT: J 6 HIS cc_start: 0.7691 (t70) cc_final: 0.6616 (t70) REVERT: J 22 GLU cc_start: 0.6964 (tm-30) cc_final: 0.6370 (tm-30) REVERT: J 48 ASN cc_start: 0.7054 (p0) cc_final: 0.6781 (p0) REVERT: J 83 GLN cc_start: 0.7264 (mp-120) cc_final: 0.6904 (mm-40) REVERT: J 88 ASP cc_start: 0.7903 (t0) cc_final: 0.7664 (t0) REVERT: J 123 GLU cc_start: 0.8130 (mm-30) cc_final: 0.7315 (tp30) REVERT: J 134 GLN cc_start: 0.6973 (tt0) cc_final: 0.6335 (mt0) REVERT: J 161 ASP cc_start: 0.8028 (p0) cc_final: 0.7628 (p0) REVERT: J 164 MET cc_start: 0.6984 (mmp) cc_final: 0.6163 (mmp) REVERT: J 165 ASN cc_start: 0.7726 (t0) cc_final: 0.7481 (t0) REVERT: J 174 LYS cc_start: 0.7588 (mppt) cc_final: 0.7377 (mppt) REVERT: J 180 VAL cc_start: 0.8006 (t) cc_final: 0.6804 (t) REVERT: J 181 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7116 (mt-10) REVERT: J 184 ASN cc_start: 0.7730 (m-40) cc_final: 0.7144 (m-40) REVERT: J 195 ASN cc_start: 0.7220 (m-40) cc_final: 0.6708 (m-40) REVERT: J 198 GLU cc_start: 0.6441 (mp0) cc_final: 0.5885 (mp0) REVERT: J 204 ASN cc_start: 0.8104 (m110) cc_final: 0.7734 (m-40) REVERT: J 225 LEU cc_start: 0.7752 (mt) cc_final: 0.7516 (mp) REVERT: J 266 PHE cc_start: 0.7341 (m-80) cc_final: 0.6924 (m-80) REVERT: J 267 MET cc_start: 0.7354 (ttp) cc_final: 0.6494 (ttp) REVERT: J 273 LEU cc_start: 0.7388 (mt) cc_final: 0.6947 (mp) REVERT: J 290 THR cc_start: 0.7912 (m) cc_final: 0.6318 (p) REVERT: J 293 MET cc_start: 0.6984 (ttt) cc_final: 0.6464 (ttt) REVERT: J 294 PHE cc_start: 0.7639 (m-80) cc_final: 0.7171 (m-10) REVERT: J 299 MET cc_start: 0.6127 (mmp) cc_final: 0.5655 (mmp) REVERT: J 300 MET cc_start: 0.7720 (mtt) cc_final: 0.7487 (mtt) REVERT: J 318 ARG cc_start: 0.6901 (ttm170) cc_final: 0.6003 (mtm-85) REVERT: J 329 GLN cc_start: 0.7589 (mm-40) cc_final: 0.6385 (mt0) REVERT: J 330 MET cc_start: 0.7230 (mmp) cc_final: 0.6846 (mmt) REVERT: J 332 ASN cc_start: 0.8018 (m-40) cc_final: 0.7643 (m-40) REVERT: J 338 SER cc_start: 0.8130 (m) cc_final: 0.7634 (t) REVERT: J 421 GLU cc_start: 0.7716 (pt0) cc_final: 0.6993 (pt0) REVERT: J 423 GLN cc_start: 0.8316 (tp-100) cc_final: 0.7679 (tp-100) REVERT: S 9 ILE cc_start: 0.7391 (mt) cc_final: 0.6979 (mt) REVERT: S 60 GLN cc_start: 0.6814 (tp-100) cc_final: 0.6486 (tp-100) REVERT: S 82 PHE cc_start: 0.6994 (p90) cc_final: 0.6347 (p90) REVERT: S 122 MET cc_start: 0.4260 (mmm) cc_final: 0.3733 (mmm) REVERT: S 154 SER cc_start: 0.7141 (t) cc_final: 0.6920 (t) REVERT: S 166 LYS cc_start: 0.7727 (tmmt) cc_final: 0.7448 (tmmt) REVERT: S 170 GLU cc_start: 0.6437 (mm-30) cc_final: 0.6201 (mm-30) REVERT: S 197 MET cc_start: 0.6462 (mmm) cc_final: 0.6155 (mmm) REVERT: S 226 LYS cc_start: 0.6620 (mppt) cc_final: 0.6377 (mppt) REVERT: S 253 ASN cc_start: 0.6760 (p0) cc_final: 0.6362 (m-40) REVERT: S 265 ILE cc_start: 0.7724 (mm) cc_final: 0.7388 (mt) REVERT: S 282 MET cc_start: 0.7986 (tpt) cc_final: 0.7215 (tpt) REVERT: S 286 LEU cc_start: 0.7738 (mm) cc_final: 0.7436 (mm) REVERT: B 20 CYS cc_start: 0.8427 (t) cc_final: 0.7987 (t) REVERT: B 30 ILE cc_start: 0.7952 (mm) cc_final: 0.7654 (mm) REVERT: B 55 PHE cc_start: 0.7385 (p90) cc_final: 0.7140 (p90) REVERT: B 56 ASN cc_start: 0.7704 (t0) cc_final: 0.7366 (t0) REVERT: B 91 GLN cc_start: 0.7956 (mm110) cc_final: 0.7445 (mp10) REVERT: B 113 HIS cc_start: 0.7399 (t-90) cc_final: 0.6986 (t-90) REVERT: B 114 TYR cc_start: 0.7868 (m-80) cc_final: 0.7339 (m-10) REVERT: B 121 ILE cc_start: 0.8720 (pt) cc_final: 0.8183 (pt) REVERT: B 131 LEU cc_start: 0.8432 (mm) cc_final: 0.8008 (mt) REVERT: B 144 PHE cc_start: 0.7705 (m-80) cc_final: 0.7484 (m-10) REVERT: B 162 ARG cc_start: 0.7962 (mtp180) cc_final: 0.7411 (mmm-85) REVERT: B 166 ASP cc_start: 0.8053 (t70) cc_final: 0.7609 (t70) REVERT: B 177 ILE cc_start: 0.6999 (mm) cc_final: 0.6751 (mm) REVERT: B 192 ASN cc_start: 0.7947 (m-40) cc_final: 0.7624 (m-40) REVERT: B 195 LEU cc_start: 0.8642 (mt) cc_final: 0.8339 (mp) REVERT: B 209 MET cc_start: 0.7089 (mmm) cc_final: 0.6665 (mmm) REVERT: B 217 ASP cc_start: 0.7869 (t0) cc_final: 0.7622 (t0) REVERT: B 221 ARG cc_start: 0.7507 (ttp80) cc_final: 0.7280 (ttp80) REVERT: B 260 GLU cc_start: 0.7751 (mp0) cc_final: 0.7501 (mp0) REVERT: B 277 THR cc_start: 0.7928 (t) cc_final: 0.7091 (p) REVERT: B 302 PHE cc_start: 0.7334 (m-80) cc_final: 0.6916 (m-80) REVERT: B 306 ASN cc_start: 0.8345 (m-40) cc_final: 0.7608 (m110) REVERT: B 323 LEU cc_start: 0.8433 (mp) cc_final: 0.8191 (mp) REVERT: B 324 LEU cc_start: 0.8367 (mp) cc_final: 0.8086 (mp) REVERT: B 335 ASN cc_start: 0.8062 (m-40) cc_final: 0.7634 (m110) REVERT: B 378 GLN cc_start: 0.7846 (mm-40) cc_final: 0.7502 (mm-40) REVERT: B 382 CYS cc_start: 0.8002 (t) cc_final: 0.7768 (t) REVERT: B 383 MET cc_start: 0.7232 (tmm) cc_final: 0.6730 (tmm) REVERT: B 386 ASN cc_start: 0.7466 (t0) cc_final: 0.6745 (t0) REVERT: B 435 GLU cc_start: 0.7510 (tp30) cc_final: 0.7205 (tp30) REVERT: K 3 GLU cc_start: 0.5785 (mp0) cc_final: 0.5423 (mp0) REVERT: K 24 ILE cc_start: 0.7856 (pt) cc_final: 0.7519 (mt) REVERT: K 31 ASP cc_start: 0.7581 (t70) cc_final: 0.6913 (t70) REVERT: K 36 TYR cc_start: 0.7097 (t80) cc_final: 0.6814 (t80) REVERT: K 42 LEU cc_start: 0.8392 (mt) cc_final: 0.7888 (tp) REVERT: K 45 GLU cc_start: 0.6577 (tp30) cc_final: 0.6215 (tp30) REVERT: K 47 ILE cc_start: 0.7494 (tt) cc_final: 0.7171 (tt) REVERT: K 59 TYR cc_start: 0.6978 (m-80) cc_final: 0.6491 (m-80) REVERT: K 73 MET cc_start: 0.7742 (mmt) cc_final: 0.7215 (mmt) REVERT: K 92 PHE cc_start: 0.7486 (p90) cc_final: 0.7186 (p90) REVERT: K 128 ASP cc_start: 0.6184 (t70) cc_final: 0.5825 (t70) REVERT: K 158 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7041 (mm-30) REVERT: K 164 MET cc_start: 0.7134 (tpt) cc_final: 0.6646 (tpt) REVERT: K 167 PHE cc_start: 0.7005 (m-80) cc_final: 0.6554 (m-80) REVERT: K 174 LYS cc_start: 0.7879 (mppt) cc_final: 0.7351 (mppt) REVERT: K 178 THR cc_start: 0.7857 (p) cc_final: 0.7230 (p) REVERT: K 181 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6693 (mt-10) REVERT: K 184 ASN cc_start: 0.8473 (m-40) cc_final: 0.8128 (t0) REVERT: K 192 LEU cc_start: 0.7850 (mt) cc_final: 0.7168 (mt) REVERT: K 245 GLN cc_start: 0.7849 (mt0) cc_final: 0.7437 (mt0) REVERT: K 257 MET cc_start: 0.6866 (mtt) cc_final: 0.6385 (mtt) REVERT: K 264 HIS cc_start: 0.7300 (p-80) cc_final: 0.6727 (p-80) REVERT: K 267 MET cc_start: 0.7673 (ttm) cc_final: 0.7270 (ttm) REVERT: K 276 ARG cc_start: 0.7073 (tpt90) cc_final: 0.6697 (tpt90) REVERT: K 293 MET cc_start: 0.5010 (tpt) cc_final: 0.4602 (tpt) REVERT: K 323 MET cc_start: 0.7474 (mmm) cc_final: 0.6695 (tpp) REVERT: K 329 GLN cc_start: 0.7573 (mm-40) cc_final: 0.7341 (mm-40) REVERT: K 348 ASN cc_start: 0.7969 (m-40) cc_final: 0.7717 (m-40) REVERT: K 355 ASP cc_start: 0.7635 (m-30) cc_final: 0.7323 (m-30) REVERT: K 385 PHE cc_start: 0.7849 (t80) cc_final: 0.7514 (t80) REVERT: K 390 ARG cc_start: 0.7562 (tmt170) cc_final: 0.6802 (ttp80) REVERT: K 392 LYS cc_start: 0.8030 (mtmm) cc_final: 0.7823 (mtpp) REVERT: K 406 MET cc_start: 0.6575 (ptm) cc_final: 0.5639 (ppp) REVERT: K 407 GLU cc_start: 0.7611 (mt-10) cc_final: 0.6327 (mt-10) REVERT: K 410 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7852 (mt-10) REVERT: K 417 ASP cc_start: 0.7644 (m-30) cc_final: 0.7203 (t70) REVERT: T 10 LYS cc_start: 0.6202 (ptmm) cc_final: 0.5728 (mmtt) REVERT: T 12 MET cc_start: 0.4573 (mtm) cc_final: 0.4181 (mtm) REVERT: T 37 ASP cc_start: 0.6288 (p0) cc_final: 0.5776 (p0) REVERT: T 59 GLU cc_start: 0.7503 (mt-10) cc_final: 0.6630 (mm-30) REVERT: T 77 TYR cc_start: 0.7142 (m-80) cc_final: 0.6875 (m-80) REVERT: T 120 TYR cc_start: 0.6401 (m-10) cc_final: 0.5664 (m-80) REVERT: T 147 ASP cc_start: 0.7397 (t0) cc_final: 0.6714 (t0) REVERT: T 180 MET cc_start: 0.5996 (mpp) cc_final: 0.5716 (mpp) REVERT: T 261 LEU cc_start: 0.6495 (tp) cc_final: 0.6288 (tp) REVERT: T 264 VAL cc_start: 0.7228 (m) cc_final: 0.6836 (t) REVERT: T 282 MET cc_start: 0.7853 (tpt) cc_final: 0.7390 (tpt) REVERT: T 284 ARG cc_start: 0.7376 (mmm160) cc_final: 0.7005 (mmm-85) REVERT: T 307 TYR cc_start: 0.6847 (t80) cc_final: 0.6170 (t80) REVERT: T 312 THR cc_start: 0.6143 (m) cc_final: 0.5728 (p) REVERT: C 11 GLN cc_start: 0.6073 (tp-100) cc_final: 0.5858 (tp-100) REVERT: C 31 GLN cc_start: 0.6621 (tm-30) cc_final: 0.5724 (tm-30) REVERT: C 56 ASN cc_start: 0.7576 (t0) cc_final: 0.7184 (t0) REVERT: C 73 PHE cc_start: 0.8097 (m-80) cc_final: 0.7869 (m-10) REVERT: C 96 GLU cc_start: 0.6798 (tt0) cc_final: 0.6556 (tt0) REVERT: C 107 ASN cc_start: 0.6862 (m-40) cc_final: 0.6405 (m110) REVERT: C 108 ASN cc_start: 0.7635 (t0) cc_final: 0.7397 (t0) REVERT: C 131 LEU cc_start: 0.8684 (mm) cc_final: 0.8369 (mt) REVERT: C 160 MET cc_start: 0.7913 (mmm) cc_final: 0.7676 (mmp) REVERT: C 161 GLU cc_start: 0.7409 (tm-30) cc_final: 0.6918 (tm-30) REVERT: C 182 GLN cc_start: 0.7233 (pm20) cc_final: 0.6919 (pm20) REVERT: C 189 GLU cc_start: 0.7352 (pm20) cc_final: 0.6903 (pm20) REVERT: C 191 TYR cc_start: 0.7892 (m-80) cc_final: 0.7465 (m-80) REVERT: C 195 LEU cc_start: 0.8392 (mt) cc_final: 0.8187 (mp) REVERT: C 209 MET cc_start: 0.7080 (mmm) cc_final: 0.6625 (mmm) REVERT: C 260 GLU cc_start: 0.7768 (mp0) cc_final: 0.7406 (mp0) REVERT: C 277 THR cc_start: 0.8244 (t) cc_final: 0.7452 (p) REVERT: C 333 ASP cc_start: 0.8529 (p0) cc_final: 0.8138 (p0) REVERT: C 379 ARG cc_start: 0.7686 (ptp90) cc_final: 0.7144 (mtm-85) REVERT: C 383 MET cc_start: 0.7128 (tmm) cc_final: 0.6751 (tmm) REVERT: C 404 MET cc_start: 0.6852 (mpp) cc_final: 0.6258 (mpp) REVERT: C 415 VAL cc_start: 0.6972 (p) cc_final: 0.6649 (p) REVERT: C 431 MET cc_start: 0.7178 (tpp) cc_final: 0.6865 (tpp) REVERT: C 434 LEU cc_start: 0.8731 (tt) cc_final: 0.8297 (tp) REVERT: C 437 ASP cc_start: 0.7616 (m-30) cc_final: 0.7358 (m-30) REVERT: L 1 MET cc_start: 0.6922 (mmp) cc_final: 0.6604 (mmp) REVERT: L 5 VAL cc_start: 0.7586 (t) cc_final: 0.7290 (t) REVERT: L 11 GLN cc_start: 0.6472 (mt0) cc_final: 0.6062 (tt0) REVERT: L 19 LYS cc_start: 0.8166 (mmpt) cc_final: 0.7782 (mmpt) REVERT: L 24 ILE cc_start: 0.8365 (pt) cc_final: 0.7939 (mt) REVERT: L 42 LEU cc_start: 0.8265 (mp) cc_final: 0.7727 (tp) REVERT: L 45 GLU cc_start: 0.6566 (pp20) cc_final: 0.6317 (pp20) REVERT: L 72 THR cc_start: 0.8371 (p) cc_final: 0.7458 (p) REVERT: L 73 MET cc_start: 0.7874 (mmt) cc_final: 0.7008 (mmt) REVERT: L 74 ASP cc_start: 0.7251 (m-30) cc_final: 0.6931 (m-30) REVERT: L 92 PHE cc_start: 0.7494 (p90) cc_final: 0.7238 (p90) REVERT: L 95 SER cc_start: 0.8215 (m) cc_final: 0.7892 (p) REVERT: L 164 MET cc_start: 0.7259 (tpp) cc_final: 0.6718 (tpp) REVERT: L 174 LYS cc_start: 0.7809 (mppt) cc_final: 0.7546 (mppt) REVERT: L 184 ASN cc_start: 0.8483 (m-40) cc_final: 0.7829 (t0) REVERT: L 213 ARG cc_start: 0.6140 (mtt180) cc_final: 0.5530 (mtt180) REVERT: L 215 LEU cc_start: 0.7590 (mm) cc_final: 0.7387 (mm) REVERT: L 247 ASN cc_start: 0.7653 (m-40) cc_final: 0.7285 (m-40) REVERT: L 257 MET cc_start: 0.6788 (mtp) cc_final: 0.6506 (mtp) REVERT: L 264 HIS cc_start: 0.7912 (p-80) cc_final: 0.7574 (p-80) REVERT: L 276 ARG cc_start: 0.7146 (tpt90) cc_final: 0.6872 (tpt90) REVERT: L 289 LEU cc_start: 0.7808 (mp) cc_final: 0.7450 (mm) REVERT: L 296 SER cc_start: 0.8134 (m) cc_final: 0.7733 (t) REVERT: L 321 MET cc_start: 0.8224 (pmm) cc_final: 0.7980 (pmm) REVERT: L 329 GLN cc_start: 0.7135 (mt0) cc_final: 0.6902 (mt0) REVERT: L 330 MET cc_start: 0.7031 (mmp) cc_final: 0.6786 (mmm) REVERT: L 350 LYS cc_start: 0.7244 (tppp) cc_final: 0.6957 (tppp) REVERT: L 376 GLU cc_start: 0.7391 (mp0) cc_final: 0.7054 (mp0) REVERT: L 384 GLN cc_start: 0.7010 (mt0) cc_final: 0.6665 (mp10) REVERT: L 403 MET cc_start: 0.8037 (mmt) cc_final: 0.7310 (mmt) REVERT: L 406 MET cc_start: 0.6973 (ppp) cc_final: 0.5849 (ppp) REVERT: L 407 GLU cc_start: 0.7316 (tt0) cc_final: 0.6777 (tt0) REVERT: L 410 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7501 (mt-10) REVERT: U 12 MET cc_start: 0.4557 (mtt) cc_final: 0.4057 (mtt) REVERT: U 120 TYR cc_start: 0.7344 (m-80) cc_final: 0.6830 (m-80) REVERT: U 147 ASP cc_start: 0.7669 (m-30) cc_final: 0.7311 (m-30) REVERT: U 261 LEU cc_start: 0.6571 (tp) cc_final: 0.6322 (tp) REVERT: U 282 MET cc_start: 0.8005 (tpt) cc_final: 0.7321 (tpt) REVERT: U 311 GLU cc_start: 0.7986 (pm20) cc_final: 0.7587 (pm20) REVERT: D 22 GLU cc_start: 0.7415 (tm-30) cc_final: 0.6914 (tm-30) REVERT: D 36 MET cc_start: 0.7682 (mmm) cc_final: 0.7430 (mmp) REVERT: D 91 GLN cc_start: 0.7885 (mp10) cc_final: 0.7524 (mp10) REVERT: D 155 PHE cc_start: 0.7323 (t80) cc_final: 0.6698 (t80) REVERT: D 160 MET cc_start: 0.7855 (mmm) cc_final: 0.7652 (mmm) REVERT: D 161 GLU cc_start: 0.7358 (tm-30) cc_final: 0.6892 (tm-30) REVERT: D 171 SER cc_start: 0.6507 (m) cc_final: 0.6252 (p) REVERT: D 189 GLU cc_start: 0.7516 (pm20) cc_final: 0.7155 (pm20) REVERT: D 190 PRO cc_start: 0.8237 (Cg_exo) cc_final: 0.7936 (Cg_endo) REVERT: D 192 ASN cc_start: 0.7429 (m-40) cc_final: 0.6774 (t0) REVERT: D 197 THR cc_start: 0.8480 (p) cc_final: 0.7832 (t) REVERT: D 205 ASP cc_start: 0.6426 (m-30) cc_final: 0.6192 (m-30) REVERT: D 209 MET cc_start: 0.7444 (mpp) cc_final: 0.6956 (mpp) REVERT: D 220 ARG cc_start: 0.7947 (ttp80) cc_final: 0.7587 (ttp80) REVERT: D 230 TYR cc_start: 0.6693 (m-10) cc_final: 0.6462 (m-80) REVERT: D 235 ARG cc_start: 0.6215 (mpp80) cc_final: 0.5909 (mpp80) REVERT: D 254 LEU cc_start: 0.7300 (tp) cc_final: 0.7094 (tp) REVERT: D 261 PHE cc_start: 0.8201 (m-10) cc_final: 0.7887 (m-10) REVERT: D 322 CYS cc_start: 0.8127 (t) cc_final: 0.7914 (t) REVERT: D 323 LEU cc_start: 0.8174 (mp) cc_final: 0.7804 (mp) REVERT: D 348 GLN cc_start: 0.8576 (pt0) cc_final: 0.8315 (pt0) REVERT: D 357 PHE cc_start: 0.7852 (m-80) cc_final: 0.7620 (m-80) REVERT: D 358 LYS cc_start: 0.8382 (tppt) cc_final: 0.7909 (tppt) REVERT: D 379 ARG cc_start: 0.7684 (ptp90) cc_final: 0.7409 (mtp180) REVERT: D 382 CYS cc_start: 0.7949 (t) cc_final: 0.6987 (m) REVERT: D 383 MET cc_start: 0.6928 (tmm) cc_final: 0.6093 (tmm) REVERT: D 394 TRP cc_start: 0.7650 (m100) cc_final: 0.7306 (m100) REVERT: D 399 HIS cc_start: 0.7895 (t70) cc_final: 0.7669 (t70) REVERT: D 402 ASP cc_start: 0.7602 (m-30) cc_final: 0.7401 (m-30) REVERT: D 423 GLU cc_start: 0.7508 (pm20) cc_final: 0.5349 (pp20) REVERT: D 431 MET cc_start: 0.8032 (tpp) cc_final: 0.7102 (tpp) REVERT: M 6 HIS cc_start: 0.7702 (t70) cc_final: 0.7334 (t70) REVERT: M 8 GLN cc_start: 0.6817 (mt0) cc_final: 0.6601 (mt0) REVERT: M 14 ASN cc_start: 0.6600 (m110) cc_final: 0.6205 (m-40) REVERT: M 15 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7778 (tp-100) REVERT: M 19 LYS cc_start: 0.7943 (tppt) cc_final: 0.7440 (tppt) REVERT: M 31 ASP cc_start: 0.7245 (t70) cc_final: 0.6626 (t70) REVERT: M 45 GLU cc_start: 0.6936 (pp20) cc_final: 0.6319 (pp20) REVERT: M 73 MET cc_start: 0.7420 (mmt) cc_final: 0.7107 (mmt) REVERT: M 74 ASP cc_start: 0.7030 (m-30) cc_final: 0.6684 (m-30) REVERT: M 121 ARG cc_start: 0.7785 (mtm110) cc_final: 0.7526 (mtm110) REVERT: M 122 LYS cc_start: 0.8301 (tttt) cc_final: 0.7937 (tttt) REVERT: M 133 PHE cc_start: 0.6121 (m-80) cc_final: 0.5525 (m-10) REVERT: M 170 MET cc_start: 0.7476 (mtm) cc_final: 0.7228 (mpp) REVERT: M 174 LYS cc_start: 0.7972 (mppt) cc_final: 0.7517 (mppt) REVERT: M 181 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7047 (mt-10) REVERT: M 191 GLN cc_start: 0.8201 (mp10) cc_final: 0.7908 (mp10) REVERT: M 210 ILE cc_start: 0.7606 (mm) cc_final: 0.7301 (mm) REVERT: M 225 LEU cc_start: 0.7540 (mt) cc_final: 0.6618 (tt) REVERT: M 256 ASN cc_start: 0.8413 (m-40) cc_final: 0.7897 (m110) REVERT: M 257 MET cc_start: 0.7674 (tpt) cc_final: 0.7100 (tpp) REVERT: M 266 PHE cc_start: 0.7558 (m-10) cc_final: 0.7317 (m-10) REVERT: M 267 MET cc_start: 0.7370 (ttp) cc_final: 0.6913 (ttp) REVERT: M 273 LEU cc_start: 0.7282 (mt) cc_final: 0.7011 (mp) REVERT: M 280 GLN cc_start: 0.7157 (pm20) cc_final: 0.6709 (pm20) REVERT: M 288 GLU cc_start: 0.7433 (tt0) cc_final: 0.6764 (tt0) REVERT: M 289 LEU cc_start: 0.7866 (mp) cc_final: 0.7643 (mp) REVERT: M 290 THR cc_start: 0.7665 (m) cc_final: 0.7324 (p) REVERT: M 295 ASP cc_start: 0.7468 (t70) cc_final: 0.7201 (t70) REVERT: M 296 SER cc_start: 0.8191 (m) cc_final: 0.7784 (p) REVERT: M 307 HIS cc_start: 0.7991 (m90) cc_final: 0.7503 (m90) REVERT: M 312 THR cc_start: 0.7748 (t) cc_final: 0.7413 (p) REVERT: M 316 ILE cc_start: 0.8270 (mp) cc_final: 0.7960 (mp) REVERT: M 323 MET cc_start: 0.7478 (mmm) cc_final: 0.6851 (tpp) REVERT: M 327 ASP cc_start: 0.7668 (m-30) cc_final: 0.7155 (m-30) REVERT: M 330 MET cc_start: 0.7145 (mmp) cc_final: 0.6656 (mmp) REVERT: M 337 ASN cc_start: 0.8477 (m110) cc_final: 0.8274 (m-40) REVERT: M 355 ASP cc_start: 0.7814 (m-30) cc_final: 0.7314 (t0) REVERT: M 362 LYS cc_start: 0.7295 (tppt) cc_final: 0.6545 (tppt) REVERT: M 366 THR cc_start: 0.7894 (m) cc_final: 0.7320 (p) REVERT: M 406 MET cc_start: 0.6964 (ptm) cc_final: 0.6459 (ptm) REVERT: M 412 GLU cc_start: 0.7065 (tm-30) cc_final: 0.6772 (tm-30) REVERT: M 416 ASN cc_start: 0.6245 (m110) cc_final: 0.5803 (m110) REVERT: V 48 PHE cc_start: 0.5993 (m-80) cc_final: 0.5468 (m-80) REVERT: V 59 GLU cc_start: 0.6707 (pt0) cc_final: 0.6336 (pt0) REVERT: V 60 GLN cc_start: 0.7551 (mt0) cc_final: 0.7145 (tp40) REVERT: V 127 GLU cc_start: 0.5129 (mp0) cc_final: 0.4427 (mp0) REVERT: V 147 ASP cc_start: 0.7754 (m-30) cc_final: 0.7457 (m-30) REVERT: V 154 SER cc_start: 0.7701 (t) cc_final: 0.7299 (p) REVERT: V 158 ASP cc_start: 0.5938 (p0) cc_final: 0.5522 (p0) REVERT: V 166 LYS cc_start: 0.7479 (tttm) cc_final: 0.7268 (ptmm) REVERT: V 185 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7556 (mt-10) REVERT: V 215 GLU cc_start: 0.6415 (pt0) cc_final: 0.6182 (pt0) REVERT: V 220 GLU cc_start: 0.7577 (mp0) cc_final: 0.7332 (mp0) REVERT: V 256 LYS cc_start: 0.7049 (mmmm) cc_final: 0.6769 (mmmm) REVERT: V 282 MET cc_start: 0.8041 (tpt) cc_final: 0.7510 (tpt) REVERT: E 14 VAL cc_start: 0.8602 (m) cc_final: 0.8170 (p) REVERT: E 20 CYS cc_start: 0.8451 (t) cc_final: 0.8068 (t) REVERT: E 21 TRP cc_start: 0.8324 (m100) cc_final: 0.8103 (m100) REVERT: E 66 LYS cc_start: 0.6692 (mmmm) cc_final: 0.6405 (mmmm) REVERT: E 70 ARG cc_start: 0.7298 (ttm170) cc_final: 0.7081 (ttp-170) REVERT: E 73 PHE cc_start: 0.7323 (m-80) cc_final: 0.6900 (m-80) REVERT: E 83 GLU cc_start: 0.7434 (tm-30) cc_final: 0.7017 (tm-30) REVERT: E 107 ASN cc_start: 0.6774 (m-40) cc_final: 0.6297 (m-40) REVERT: E 108 ASN cc_start: 0.7321 (t0) cc_final: 0.6993 (t0) REVERT: E 129 ARG cc_start: 0.6519 (ppt170) cc_final: 0.6101 (tmm-80) REVERT: E 160 MET cc_start: 0.7641 (mmm) cc_final: 0.7366 (mmp) REVERT: E 172 LYS cc_start: 0.7563 (mppt) cc_final: 0.7233 (mppt) REVERT: E 218 ILE cc_start: 0.8399 (mt) cc_final: 0.8017 (mt) REVERT: E 230 TYR cc_start: 0.6155 (m-10) cc_final: 0.5846 (m-80) REVERT: E 237 ILE cc_start: 0.7915 (mt) cc_final: 0.7650 (tp) REVERT: E 239 GLN cc_start: 0.8017 (tp40) cc_final: 0.7714 (tp40) REVERT: E 244 ILE cc_start: 0.6945 (tt) cc_final: 0.6711 (pt) REVERT: E 289 HIS cc_start: 0.6531 (m90) cc_final: 0.6253 (m90) REVERT: E 294 VAL cc_start: 0.8833 (m) cc_final: 0.8238 (p) REVERT: E 297 ILE cc_start: 0.9239 (pt) cc_final: 0.9035 (pt) REVERT: E 302 PHE cc_start: 0.7255 (m-80) cc_final: 0.7041 (m-80) REVERT: E 308 MET cc_start: 0.7774 (mmm) cc_final: 0.7446 (mtm) REVERT: E 312 ASP cc_start: 0.7488 (t70) cc_final: 0.5488 (t70) REVERT: E 314 ARG cc_start: 0.7813 (mtt90) cc_final: 0.7091 (mtt90) REVERT: E 319 MET cc_start: 0.6875 (tpt) cc_final: 0.5791 (tpt) REVERT: E 333 ASP cc_start: 0.7630 (p0) cc_final: 0.7408 (p0) REVERT: E 351 ASP cc_start: 0.7275 (p0) cc_final: 0.6964 (p0) REVERT: E 379 ARG cc_start: 0.8276 (ptp-170) cc_final: 0.7877 (mtp180) REVERT: E 381 VAL cc_start: 0.8102 (t) cc_final: 0.7796 (p) REVERT: E 385 SER cc_start: 0.7089 (m) cc_final: 0.6878 (m) REVERT: E 386 ASN cc_start: 0.7495 (t0) cc_final: 0.6924 (t0) REVERT: E 394 TRP cc_start: 0.7346 (m100) cc_final: 0.6374 (m100) REVERT: E 424 PHE cc_start: 0.7054 (m-80) cc_final: 0.6589 (m-80) REVERT: E 436 LYS cc_start: 0.8161 (pptt) cc_final: 0.7862 (pptt) REVERT: N 21 TRP cc_start: 0.7738 (m100) cc_final: 0.7011 (m100) REVERT: N 22 GLU cc_start: 0.7001 (tp30) cc_final: 0.6767 (tp30) REVERT: N 24 ILE cc_start: 0.7340 (pt) cc_final: 0.7091 (pt) REVERT: N 53 GLU cc_start: 0.6526 (tm-30) cc_final: 0.6311 (tm-30) REVERT: N 83 GLN cc_start: 0.7460 (mp-120) cc_final: 0.7136 (mm-40) REVERT: N 92 PHE cc_start: 0.7497 (p90) cc_final: 0.7138 (p90) REVERT: N 100 ASN cc_start: 0.6824 (t0) cc_final: 0.6243 (t0) REVERT: N 117 LEU cc_start: 0.7248 (mt) cc_final: 0.6622 (mp) REVERT: N 121 ARG cc_start: 0.7220 (mtm180) cc_final: 0.6725 (mtm-85) REVERT: N 123 GLU cc_start: 0.8397 (mm-30) cc_final: 0.7980 (mm-30) REVERT: N 134 GLN cc_start: 0.7415 (tt0) cc_final: 0.6870 (tt0) REVERT: N 161 ASP cc_start: 0.7888 (p0) cc_final: 0.7604 (p0) REVERT: N 164 MET cc_start: 0.7101 (tpp) cc_final: 0.6611 (tpp) REVERT: N 165 ASN cc_start: 0.7496 (t0) cc_final: 0.6959 (t0) REVERT: N 174 LYS cc_start: 0.7625 (mppt) cc_final: 0.7049 (mppt) REVERT: N 181 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7041 (mt-10) REVERT: N 184 ASN cc_start: 0.7861 (m-40) cc_final: 0.7466 (m-40) REVERT: N 207 LEU cc_start: 0.8253 (mm) cc_final: 0.7892 (tp) REVERT: N 216 LYS cc_start: 0.6823 (mttt) cc_final: 0.6521 (mttt) REVERT: N 225 LEU cc_start: 0.8760 (mt) cc_final: 0.8285 (mt) REVERT: N 266 PHE cc_start: 0.7203 (m-80) cc_final: 0.6638 (m-80) REVERT: N 290 THR cc_start: 0.8157 (m) cc_final: 0.7199 (p) REVERT: N 292 GLN cc_start: 0.8497 (tt0) cc_final: 0.8282 (tt0) REVERT: N 293 MET cc_start: 0.6327 (mtt) cc_final: 0.5975 (mtt) REVERT: N 335 ASN cc_start: 0.7765 (m110) cc_final: 0.7427 (m110) REVERT: N 336 LYS cc_start: 0.8560 (ptpt) cc_final: 0.8038 (ptpp) REVERT: N 337 ASN cc_start: 0.8120 (m-40) cc_final: 0.7916 (m-40) REVERT: N 338 SER cc_start: 0.8675 (m) cc_final: 0.7986 (t) REVERT: N 368 ILE cc_start: 0.8215 (mp) cc_final: 0.8012 (mp) REVERT: N 389 PHE cc_start: 0.7329 (t80) cc_final: 0.7048 (t80) REVERT: N 417 ASP cc_start: 0.6588 (m-30) cc_final: 0.5421 (t0) REVERT: N 420 SER cc_start: 0.7335 (p) cc_final: 0.7101 (t) REVERT: N 421 GLU cc_start: 0.7490 (pt0) cc_final: 0.7145 (pt0) REVERT: N 423 GLN cc_start: 0.8605 (tp40) cc_final: 0.7901 (tp-100) REVERT: W 82 PHE cc_start: 0.6656 (p90) cc_final: 0.6268 (p90) REVERT: W 91 LYS cc_start: 0.5952 (mmtp) cc_final: 0.5731 (mmtt) REVERT: W 95 MET cc_start: 0.5540 (mmm) cc_final: 0.4870 (mmm) REVERT: W 101 ASP cc_start: 0.6202 (t0) cc_final: 0.5680 (t0) REVERT: W 119 ILE cc_start: 0.7051 (mt) cc_final: 0.6748 (mt) REVERT: W 166 LYS cc_start: 0.7814 (tmmt) cc_final: 0.7491 (tmmt) REVERT: W 169 THR cc_start: 0.6950 (t) cc_final: 0.6738 (t) REVERT: W 197 MET cc_start: 0.6250 (mmp) cc_final: 0.6016 (mmp) REVERT: W 206 SER cc_start: 0.7535 (m) cc_final: 0.7113 (t) REVERT: W 211 ASN cc_start: 0.5442 (m-40) cc_final: 0.5078 (m-40) REVERT: W 250 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6802 (mt-10) REVERT: W 253 ASN cc_start: 0.6751 (m110) cc_final: 0.6537 (m110) REVERT: W 280 SER cc_start: 0.6641 (t) cc_final: 0.6312 (p) REVERT: W 282 MET cc_start: 0.7766 (tpt) cc_final: 0.7215 (tpt) REVERT: W 286 LEU cc_start: 0.8019 (mm) cc_final: 0.7777 (mm) REVERT: F 3 GLU cc_start: 0.4595 (mm-30) cc_final: 0.4150 (mm-30) REVERT: F 22 GLU cc_start: 0.7144 (tm-30) cc_final: 0.6767 (tm-30) REVERT: F 70 ARG cc_start: 0.8515 (ttm-80) cc_final: 0.8290 (ttm-80) REVERT: F 91 GLN cc_start: 0.7936 (mp10) cc_final: 0.7572 (mp10) REVERT: F 97 GLN cc_start: 0.6825 (tp-100) cc_final: 0.6395 (tp-100) REVERT: F 116 ILE cc_start: 0.7752 (mm) cc_final: 0.7465 (tp) REVERT: F 139 GLN cc_start: 0.7267 (mp10) cc_final: 0.6508 (mp10) REVERT: F 178 TYR cc_start: 0.5934 (m-10) cc_final: 0.5171 (m-10) REVERT: F 217 ASP cc_start: 0.7569 (t70) cc_final: 0.7253 (t70) REVERT: F 233 LEU cc_start: 0.7725 (mp) cc_final: 0.7433 (tp) REVERT: F 257 ASP cc_start: 0.6412 (p0) cc_final: 0.6091 (p0) REVERT: F 277 THR cc_start: 0.8051 (t) cc_final: 0.7255 (p) REVERT: F 306 ASN cc_start: 0.8271 (m110) cc_final: 0.7823 (m-40) REVERT: F 308 MET cc_start: 0.7550 (mmm) cc_final: 0.7149 (mmm) REVERT: F 310 LYS cc_start: 0.7742 (mmmt) cc_final: 0.7523 (mmmm) REVERT: F 319 MET cc_start: 0.6481 (tpt) cc_final: 0.5650 (tpt) REVERT: F 322 CYS cc_start: 0.7946 (t) cc_final: 0.7387 (t) REVERT: F 323 LEU cc_start: 0.8483 (mp) cc_final: 0.8180 (mt) REVERT: F 334 VAL cc_start: 0.8674 (m) cc_final: 0.8449 (t) REVERT: F 342 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8013 (mtmm) REVERT: F 345 ARG cc_start: 0.8455 (mmm160) cc_final: 0.7988 (tpp-160) REVERT: F 379 ARG cc_start: 0.7718 (ptp90) cc_final: 0.7420 (mtp180) REVERT: F 382 CYS cc_start: 0.7814 (t) cc_final: 0.7540 (t) REVERT: F 383 MET cc_start: 0.7689 (tmm) cc_final: 0.6895 (tmm) REVERT: F 386 ASN cc_start: 0.7848 (t0) cc_final: 0.7185 (t0) REVERT: F 404 MET cc_start: 0.6335 (mmp) cc_final: 0.6107 (mmm) REVERT: O 1 MET cc_start: 0.6378 (mmp) cc_final: 0.5899 (mmp) REVERT: O 31 ASP cc_start: 0.7468 (t70) cc_final: 0.6830 (t70) REVERT: O 41 ASP cc_start: 0.7305 (p0) cc_final: 0.5908 (p0) REVERT: O 65 LEU cc_start: 0.7885 (mp) cc_final: 0.7593 (mt) REVERT: O 83 GLN cc_start: 0.7447 (mm-40) cc_final: 0.7121 (pp30) REVERT: O 128 ASP cc_start: 0.6573 (t70) cc_final: 0.6216 (t70) REVERT: O 149 THR cc_start: 0.7737 (p) cc_final: 0.7294 (p) REVERT: O 151 LEU cc_start: 0.8278 (tt) cc_final: 0.7966 (tp) REVERT: O 154 LYS cc_start: 0.7193 (tttm) cc_final: 0.6861 (mtpp) REVERT: O 164 MET cc_start: 0.6863 (tpp) cc_final: 0.6494 (tpp) REVERT: O 170 MET cc_start: 0.8030 (mmm) cc_final: 0.7677 (mmt) REVERT: O 174 LYS cc_start: 0.8252 (mppt) cc_final: 0.7699 (mppt) REVERT: O 184 ASN cc_start: 0.8007 (m-40) cc_final: 0.7649 (t0) REVERT: O 191 GLN cc_start: 0.7296 (mp10) cc_final: 0.6628 (mp10) REVERT: O 192 LEU cc_start: 0.7435 (mt) cc_final: 0.6973 (mt) REVERT: O 257 MET cc_start: 0.6929 (mmm) cc_final: 0.6557 (mmm) REVERT: O 267 MET cc_start: 0.7668 (ttp) cc_final: 0.7301 (ttp) REVERT: O 280 GLN cc_start: 0.8095 (mp10) cc_final: 0.7733 (mp10) REVERT: O 281 TYR cc_start: 0.7756 (m-80) cc_final: 0.6722 (t80) REVERT: O 293 MET cc_start: 0.6638 (ttm) cc_final: 0.6086 (tpp) REVERT: O 299 MET cc_start: 0.7486 (mmp) cc_final: 0.7201 (tpp) REVERT: O 303 CYS cc_start: 0.6059 (m) cc_final: 0.5340 (m) REVERT: O 329 GLN cc_start: 0.7178 (mm-40) cc_final: 0.6594 (mm-40) REVERT: O 350 LYS cc_start: 0.7572 (tptt) cc_final: 0.7235 (tppt) REVERT: O 367 PHE cc_start: 0.7473 (t80) cc_final: 0.7135 (t80) REVERT: O 372 THR cc_start: 0.7036 (p) cc_final: 0.6833 (p) REVERT: O 376 GLU cc_start: 0.6655 (mp0) cc_final: 0.6434 (mp0) REVERT: O 390 ARG cc_start: 0.7114 (tmt-80) cc_final: 0.6502 (tmt-80) REVERT: O 406 MET cc_start: 0.5439 (ppp) cc_final: 0.4287 (tmm) REVERT: O 417 ASP cc_start: 0.6374 (m-30) cc_final: 0.5571 (t0) REVERT: O 421 GLU cc_start: 0.7444 (pt0) cc_final: 0.6943 (pt0) REVERT: X 12 MET cc_start: 0.4505 (mtt) cc_final: 0.4282 (mtt) REVERT: X 59 GLU cc_start: 0.7923 (mt-10) cc_final: 0.7153 (mm-30) REVERT: X 68 LYS cc_start: 0.2593 (mppt) cc_final: 0.2145 (tppt) REVERT: X 105 MET cc_start: 0.5181 (ptp) cc_final: 0.4774 (ptp) REVERT: X 120 TYR cc_start: 0.6036 (m-80) cc_final: 0.5809 (m-80) REVERT: X 185 GLU cc_start: 0.6681 (mt-10) cc_final: 0.6303 (mt-10) REVERT: X 282 MET cc_start: 0.7642 (tpt) cc_final: 0.7403 (tpp) REVERT: G 61 GLU cc_start: 0.7589 (tm-30) cc_final: 0.7176 (tm-30) REVERT: G 83 GLU cc_start: 0.6526 (tm-30) cc_final: 0.6293 (tm-30) REVERT: G 96 GLU cc_start: 0.6888 (pt0) cc_final: 0.6615 (pm20) REVERT: G 124 VAL cc_start: 0.7863 (m) cc_final: 0.7535 (p) REVERT: G 139 GLN cc_start: 0.7559 (mm-40) cc_final: 0.7244 (mp10) REVERT: G 144 PHE cc_start: 0.7817 (m-80) cc_final: 0.7498 (m-10) REVERT: G 160 MET cc_start: 0.7826 (mmp) cc_final: 0.7478 (tpp) REVERT: G 161 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6796 (tm-30) REVERT: G 162 ARG cc_start: 0.6709 (mtp180) cc_final: 0.6424 (mmm-85) REVERT: G 167 TYR cc_start: 0.7365 (m-10) cc_final: 0.7085 (m-10) REVERT: G 182 GLN cc_start: 0.6819 (pm20) cc_final: 0.6495 (pm20) REVERT: G 189 GLU cc_start: 0.6885 (pm20) cc_final: 0.6027 (pm20) REVERT: G 192 ASN cc_start: 0.7991 (m-40) cc_final: 0.7407 (m-40) REVERT: G 209 MET cc_start: 0.6764 (mpp) cc_final: 0.5434 (mpp) REVERT: G 211 ASP cc_start: 0.6954 (t70) cc_final: 0.6511 (t0) REVERT: G 225 ILE cc_start: 0.7496 (mm) cc_final: 0.7147 (mm) REVERT: G 230 TYR cc_start: 0.6569 (m-80) cc_final: 0.6230 (m-80) REVERT: G 249 ARG cc_start: 0.7738 (ttm110) cc_final: 0.7281 (mtp85) REVERT: G 261 PHE cc_start: 0.8317 (m-10) cc_final: 0.8006 (m-10) REVERT: G 264 ASN cc_start: 0.7827 (m-40) cc_final: 0.7557 (m-40) REVERT: G 282 ILE cc_start: 0.8498 (mm) cc_final: 0.8260 (mm) REVERT: G 298 THR cc_start: 0.8097 (m) cc_final: 0.7749 (p) REVERT: G 308 MET cc_start: 0.7628 (mmt) cc_final: 0.7362 (mmt) REVERT: G 312 ASP cc_start: 0.7261 (t0) cc_final: 0.6851 (t0) REVERT: G 324 LEU cc_start: 0.8357 (mp) cc_final: 0.7916 (mp) REVERT: G 326 ARG cc_start: 0.7333 (mmm-85) cc_final: 0.7027 (ttm170) REVERT: G 328 ASP cc_start: 0.6106 (p0) cc_final: 0.5877 (p0) REVERT: G 342 LYS cc_start: 0.8123 (mttm) cc_final: 0.7853 (mttp) REVERT: G 358 LYS cc_start: 0.7866 (tppp) cc_final: 0.7596 (tppp) REVERT: G 359 VAL cc_start: 0.8228 (t) cc_final: 0.7926 (t) REVERT: G 381 VAL cc_start: 0.7431 (t) cc_final: 0.7012 (p) REVERT: G 382 CYS cc_start: 0.7609 (t) cc_final: 0.6476 (m) REVERT: G 383 MET cc_start: 0.7423 (tmm) cc_final: 0.6609 (tmm) REVERT: G 385 SER cc_start: 0.7884 (t) cc_final: 0.7597 (p) REVERT: G 386 ASN cc_start: 0.7642 (t0) cc_final: 0.7064 (t0) REVERT: G 394 TRP cc_start: 0.7498 (m100) cc_final: 0.7226 (m100) REVERT: G 398 ASP cc_start: 0.7719 (t70) cc_final: 0.7381 (t0) REVERT: G 407 LYS cc_start: 0.7662 (mmmm) cc_final: 0.6893 (mtpt) REVERT: G 429 GLU cc_start: 0.7256 (tp30) cc_final: 0.6753 (pp20) REVERT: P 6 HIS cc_start: 0.7910 (t70) cc_final: 0.7663 (t70) REVERT: P 15 GLN cc_start: 0.7841 (mm-40) cc_final: 0.7580 (tp-100) REVERT: P 19 LYS cc_start: 0.7681 (tppt) cc_final: 0.7464 (tppt) REVERT: P 22 GLU cc_start: 0.7174 (tm-30) cc_final: 0.6769 (tm-30) REVERT: P 74 ASP cc_start: 0.7377 (m-30) cc_final: 0.6993 (m-30) REVERT: P 88 ASP cc_start: 0.6931 (t0) cc_final: 0.6720 (t0) REVERT: P 157 GLU cc_start: 0.7719 (tp30) cc_final: 0.7389 (tp30) REVERT: P 159 TYR cc_start: 0.7936 (m-80) cc_final: 0.7662 (m-80) REVERT: P 170 MET cc_start: 0.7851 (ptm) cc_final: 0.7573 (ptp) REVERT: P 174 LYS cc_start: 0.7770 (mppt) cc_final: 0.7363 (mppt) REVERT: P 258 VAL cc_start: 0.8650 (t) cc_final: 0.8449 (t) REVERT: P 295 ASP cc_start: 0.7774 (t70) cc_final: 0.7439 (t0) REVERT: P 296 SER cc_start: 0.8304 (m) cc_final: 0.7938 (t) REVERT: P 307 HIS cc_start: 0.7971 (m90) cc_final: 0.7616 (m90) REVERT: P 323 MET cc_start: 0.7557 (mmm) cc_final: 0.6460 (tpp) REVERT: P 327 ASP cc_start: 0.7683 (m-30) cc_final: 0.7335 (m-30) REVERT: P 330 MET cc_start: 0.7209 (mmp) cc_final: 0.6780 (mmp) REVERT: P 337 ASN cc_start: 0.8263 (m110) cc_final: 0.7951 (m110) REVERT: P 362 LYS cc_start: 0.7270 (tppp) cc_final: 0.6502 (tppp) REVERT: P 379 LYS cc_start: 0.7291 (ttmt) cc_final: 0.6901 (ttpp) REVERT: P 385 PHE cc_start: 0.8045 (t80) cc_final: 0.7658 (t80) REVERT: P 404 ASP cc_start: 0.8048 (t70) cc_final: 0.7147 (t70) REVERT: P 406 MET cc_start: 0.6611 (ptm) cc_final: 0.6329 (ptm) REVERT: P 412 GLU cc_start: 0.7489 (tm-30) cc_final: 0.7005 (tm-30) REVERT: Z 98 LYS cc_start: 0.6303 (ttmt) cc_final: 0.5931 (ttmt) REVERT: Z 105 MET cc_start: 0.5208 (ptt) cc_final: 0.4989 (ptm) REVERT: Z 120 TYR cc_start: 0.5428 (m-10) cc_final: 0.5123 (m-10) REVERT: Z 127 GLU cc_start: 0.5387 (mp0) cc_final: 0.5185 (mp0) REVERT: Z 154 SER cc_start: 0.7849 (t) cc_final: 0.7283 (p) REVERT: Z 166 LYS cc_start: 0.7334 (tmmt) cc_final: 0.5947 (mttp) REVERT: Z 180 MET cc_start: 0.6130 (mpp) cc_final: 0.5651 (mpp) REVERT: Z 185 GLU cc_start: 0.7549 (mt-10) cc_final: 0.7011 (mt-10) REVERT: Z 198 ASN cc_start: 0.5559 (t0) cc_final: 0.5204 (t0) REVERT: Z 220 GLU cc_start: 0.8301 (tp30) cc_final: 0.7438 (tp30) REVERT: Z 250 GLU cc_start: 0.7326 (mt-10) cc_final: 0.7109 (mt-10) REVERT: Z 256 LYS cc_start: 0.6262 (mmmm) cc_final: 0.6020 (mmmm) REVERT: Z 261 LEU cc_start: 0.6967 (tp) cc_final: 0.6752 (tp) REVERT: Z 282 MET cc_start: 0.8119 (tpt) cc_final: 0.7675 (tpt) REVERT: H 16 ILE cc_start: 0.7751 (mt) cc_final: 0.7535 (mt) REVERT: H 99 ILE cc_start: 0.8396 (mm) cc_final: 0.7945 (tp) REVERT: H 108 ASN cc_start: 0.7156 (t0) cc_final: 0.6520 (t0) REVERT: H 129 ARG cc_start: 0.6282 (ttp80) cc_final: 0.6064 (ttp80) REVERT: H 133 ASP cc_start: 0.6917 (m-30) cc_final: 0.6603 (m-30) REVERT: H 144 PHE cc_start: 0.7528 (m-80) cc_final: 0.6753 (m-10) REVERT: H 208 PHE cc_start: 0.7413 (m-80) cc_final: 0.7098 (m-80) REVERT: H 209 MET cc_start: 0.7767 (mmm) cc_final: 0.6966 (mmm) REVERT: H 255 ASN cc_start: 0.7653 (m-40) cc_final: 0.7424 (m-40) REVERT: H 260 GLU cc_start: 0.6159 (mp0) cc_final: 0.5899 (mp0) REVERT: H 278 TYR cc_start: 0.7123 (t80) cc_final: 0.6504 (t80) REVERT: H 298 THR cc_start: 0.8316 (p) cc_final: 0.8054 (t) REVERT: H 310 LYS cc_start: 0.8402 (mmmt) cc_final: 0.7679 (mttm) REVERT: H 314 ARG cc_start: 0.7772 (mtt90) cc_final: 0.6809 (mtt90) REVERT: H 319 MET cc_start: 0.7028 (mmm) cc_final: 0.6759 (mmm) REVERT: H 344 LYS cc_start: 0.8413 (ttmt) cc_final: 0.8095 (ptmm) REVERT: H 359 VAL cc_start: 0.8530 (p) cc_final: 0.8259 (m) REVERT: H 381 VAL cc_start: 0.7940 (t) cc_final: 0.7712 (p) REVERT: H 382 CYS cc_start: 0.7411 (t) cc_final: 0.7181 (t) REVERT: H 390 ILE cc_start: 0.8296 (mp) cc_final: 0.7961 (tp) REVERT: H 398 ASP cc_start: 0.8161 (t0) cc_final: 0.7909 (t70) REVERT: R 6 HIS cc_start: 0.6947 (t70) cc_final: 0.6156 (t70) REVERT: R 22 GLU cc_start: 0.6236 (tm-30) cc_final: 0.5705 (tm-30) REVERT: R 36 TYR cc_start: 0.7581 (t80) cc_final: 0.7258 (t80) REVERT: R 41 ASP cc_start: 0.7532 (p0) cc_final: 0.7302 (p0) REVERT: R 45 GLU cc_start: 0.6510 (tp30) cc_final: 0.6030 (tp30) REVERT: R 46 ARG cc_start: 0.8026 (mmm-85) cc_final: 0.7658 (mmm-85) REVERT: R 48 ASN cc_start: 0.7531 (p0) cc_final: 0.6823 (t0) REVERT: R 83 GLN cc_start: 0.7856 (mp-120) cc_final: 0.7053 (mm-40) REVERT: R 133 PHE cc_start: 0.6623 (m-80) cc_final: 0.5751 (m-80) REVERT: R 134 GLN cc_start: 0.7409 (tt0) cc_final: 0.6672 (mt0) REVERT: R 161 ASP cc_start: 0.7745 (p0) cc_final: 0.7467 (p0) REVERT: R 165 ASN cc_start: 0.7815 (t0) cc_final: 0.7273 (t0) REVERT: R 167 PHE cc_start: 0.7930 (m-80) cc_final: 0.7730 (m-80) REVERT: R 174 LYS cc_start: 0.8114 (mppt) cc_final: 0.7599 (mppt) REVERT: R 184 ASN cc_start: 0.7619 (m-40) cc_final: 0.7101 (t160) REVERT: R 195 ASN cc_start: 0.6991 (m110) cc_final: 0.6628 (m110) REVERT: R 216 LYS cc_start: 0.6450 (mtmm) cc_final: 0.6012 (mtmm) REVERT: R 242 PHE cc_start: 0.8094 (m-80) cc_final: 0.7611 (m-80) REVERT: R 265 PHE cc_start: 0.8173 (m-80) cc_final: 0.7948 (m-10) REVERT: R 267 MET cc_start: 0.7446 (ttp) cc_final: 0.7168 (ttp) REVERT: R 276 ARG cc_start: 0.7590 (tmt-80) cc_final: 0.7173 (tmt-80) REVERT: R 288 GLU cc_start: 0.7007 (tt0) cc_final: 0.6627 (tt0) REVERT: R 295 ASP cc_start: 0.7474 (t70) cc_final: 0.7226 (t70) REVERT: R 318 ARG cc_start: 0.7167 (ttp-110) cc_final: 0.6541 (ttp80) REVERT: R 328 GLU cc_start: 0.7316 (mp0) cc_final: 0.6323 (mp0) REVERT: R 363 MET cc_start: 0.7764 (mpp) cc_final: 0.7541 (tmm) REVERT: R 368 ILE cc_start: 0.7500 (mm) cc_final: 0.7252 (mm) REVERT: R 414 ASN cc_start: 0.7152 (p0) cc_final: 0.6926 (p0) REVERT: a 12 MET cc_start: 0.5250 (mtt) cc_final: 0.5041 (mtm) REVERT: a 59 GLU cc_start: 0.6225 (pm20) cc_final: 0.5842 (pm20) REVERT: a 154 SER cc_start: 0.7064 (t) cc_final: 0.6295 (t) REVERT: a 166 LYS cc_start: 0.7829 (tmmt) cc_final: 0.7264 (tmmt) REVERT: a 189 ASN cc_start: 0.7428 (m110) cc_final: 0.7049 (m-40) REVERT: a 252 LYS cc_start: 0.5208 (mttm) cc_final: 0.4922 (mmmt) REVERT: a 253 ASN cc_start: 0.6935 (p0) cc_final: 0.6466 (m110) REVERT: a 282 MET cc_start: 0.7893 (tpt) cc_final: 0.7251 (tpt) REVERT: a 286 LEU cc_start: 0.7529 (mm) cc_final: 0.7213 (mm) REVERT: a 311 GLU cc_start: 0.7906 (mp0) cc_final: 0.7701 (mp0) outliers start: 3 outliers final: 2 residues processed: 2968 average time/residue: 0.8033 time to fit residues: 4007.8172 Evaluate side-chains 2803 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2801 time to evaluate : 6.782 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 934 optimal weight: 0.8980 chunk 615 optimal weight: 20.0000 chunk 991 optimal weight: 0.0070 chunk 605 optimal weight: 0.0020 chunk 470 optimal weight: 0.9990 chunk 689 optimal weight: 5.9990 chunk 1040 optimal weight: 3.9990 chunk 957 optimal weight: 0.9980 chunk 828 optimal weight: 0.0270 chunk 85 optimal weight: 3.9990 chunk 639 optimal weight: 0.3980 overall best weight: 0.2664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 56 ASN ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 306 ASN I 348 GLN ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 280 GLN Q 426 GLN ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 ASN ** J 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN ** B 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 347 ASN ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 HIS C 348 GLN L 190 HIS ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 HIS ** D 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 234 ASN ** D 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 100 ASN ** M 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 8 HIS E 307 GLN N 6 HIS N 8 GLN N 134 GLN N 204 ASN ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 234 ASN F 306 ASN ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 423 GLN X 152 ASN ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 255 ASN G 56 ASN ** P 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 152 ASN Z 214 GLN ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 198 HIS H 232 ASN H 234 ASN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 329 GLN a 8 ASN a 78 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6415 moved from start: 0.6065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 85851 Z= 0.153 Angle : 0.584 10.790 116424 Z= 0.294 Chirality : 0.044 0.363 12816 Planarity : 0.004 0.169 15075 Dihedral : 10.317 177.807 12231 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 15.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 0.04 % Allowed : 0.16 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.24 % 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: -0.78 (0.08), residues: 10530 helix: 0.18 (0.08), residues: 4248 sheet: -0.39 (0.13), residues: 1764 loop : -1.15 (0.09), residues: 4518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP H 352 HIS 0.010 0.001 HIS I 94 PHE 0.033 0.001 PHE R 270 TYR 0.047 0.001 TYR A 24 ARG 0.011 0.000 ARG O 262 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21060 Ramachandran restraints generated. 10530 Oldfield, 0 Emsley, 10530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2963 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2959 time to evaluate : 7.280 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: I 24 TYR cc_start: 0.7312 (m-10) cc_final: 0.6592 (m-10) REVERT: I 31 GLN cc_start: 0.6941 (mt0) cc_final: 0.6722 (mt0) REVERT: I 53 ASP cc_start: 0.7503 (m-30) cc_final: 0.7164 (m-30) REVERT: I 56 ASN cc_start: 0.7474 (t0) cc_final: 0.6712 (t0) REVERT: I 61 GLU cc_start: 0.7470 (tm-30) cc_final: 0.7074 (tm-30) REVERT: I 80 VAL cc_start: 0.8156 (p) cc_final: 0.7793 (m) REVERT: I 91 GLN cc_start: 0.7496 (mp10) cc_final: 0.7236 (mp10) REVERT: I 108 ASN cc_start: 0.7100 (t0) cc_final: 0.6539 (t0) REVERT: I 155 PHE cc_start: 0.7326 (t80) cc_final: 0.6885 (t80) REVERT: I 161 GLU cc_start: 0.7290 (tm-30) cc_final: 0.6968 (tm-30) REVERT: I 162 ARG cc_start: 0.7271 (mmm-85) cc_final: 0.6666 (mmm-85) REVERT: I 166 ASP cc_start: 0.7443 (t70) cc_final: 0.7208 (t70) REVERT: I 167 TYR cc_start: 0.7751 (m-10) cc_final: 0.7458 (m-10) REVERT: I 173 LEU cc_start: 0.7348 (mt) cc_final: 0.7127 (mp) REVERT: I 189 GLU cc_start: 0.6969 (pm20) cc_final: 0.6335 (pm20) REVERT: I 192 ASN cc_start: 0.8177 (m110) cc_final: 0.7824 (m110) REVERT: I 202 GLU cc_start: 0.6897 (pm20) cc_final: 0.6624 (pm20) REVERT: I 209 MET cc_start: 0.6863 (mpp) cc_final: 0.6373 (mpp) REVERT: I 211 ASP cc_start: 0.6591 (t70) cc_final: 0.6283 (t0) REVERT: I 223 LEU cc_start: 0.7277 (tp) cc_final: 0.6907 (tp) REVERT: I 235 ARG cc_start: 0.6369 (mpp80) cc_final: 0.6119 (mpp80) REVERT: I 236 LEU cc_start: 0.7608 (tt) cc_final: 0.7338 (tt) REVERT: I 278 TYR cc_start: 0.8112 (t80) cc_final: 0.7642 (t80) REVERT: I 298 THR cc_start: 0.7741 (m) cc_final: 0.7541 (m) REVERT: I 302 PHE cc_start: 0.6867 (m-80) cc_final: 0.6537 (m-80) REVERT: I 303 GLU cc_start: 0.7609 (pt0) cc_final: 0.7126 (pt0) REVERT: I 308 MET cc_start: 0.7679 (mmm) cc_final: 0.7329 (mtp) REVERT: I 312 ASP cc_start: 0.7278 (t70) cc_final: 0.6724 (t70) REVERT: I 314 ARG cc_start: 0.8068 (ptp-170) cc_final: 0.7599 (ptt-90) REVERT: I 323 LEU cc_start: 0.8018 (mp) cc_final: 0.7715 (mp) REVERT: I 324 LEU cc_start: 0.8146 (mp) cc_final: 0.7759 (mp) REVERT: I 342 LYS cc_start: 0.7346 (mtmm) cc_final: 0.7033 (mtmm) REVERT: I 344 LYS cc_start: 0.8504 (ttpp) cc_final: 0.8105 (ttpp) REVERT: I 383 MET cc_start: 0.6748 (tmm) cc_final: 0.6104 (tmm) REVERT: I 386 ASN cc_start: 0.7961 (t0) cc_final: 0.7159 (t0) REVERT: I 394 TRP cc_start: 0.7282 (m100) cc_final: 0.6760 (m100) REVERT: I 398 ASP cc_start: 0.8255 (t70) cc_final: 0.7993 (t70) REVERT: I 419 MET cc_start: 0.5468 (tpt) cc_final: 0.4576 (mmp) REVERT: I 420 GLU cc_start: 0.7718 (pt0) cc_final: 0.6873 (pt0) REVERT: Q 20 PHE cc_start: 0.7599 (t80) cc_final: 0.7384 (t80) REVERT: Q 21 TRP cc_start: 0.7612 (m100) cc_final: 0.6682 (m100) REVERT: Q 22 GLU cc_start: 0.7118 (tm-30) cc_final: 0.6808 (tm-30) REVERT: Q 40 SER cc_start: 0.7043 (m) cc_final: 0.6842 (t) REVERT: Q 47 ILE cc_start: 0.8762 (tt) cc_final: 0.8523 (tt) REVERT: Q 48 ASN cc_start: 0.8250 (p0) cc_final: 0.7920 (p0) REVERT: Q 62 ARG cc_start: 0.8011 (ptp-110) cc_final: 0.7692 (ptp-110) REVERT: Q 74 ASP cc_start: 0.7166 (m-30) cc_final: 0.6699 (m-30) REVERT: Q 86 ARG cc_start: 0.7158 (ttm170) cc_final: 0.6892 (ttp80) REVERT: Q 88 ASP cc_start: 0.6669 (t70) cc_final: 0.6308 (t70) REVERT: Q 89 ASN cc_start: 0.8232 (m110) cc_final: 0.7894 (m-40) REVERT: Q 154 LYS cc_start: 0.7854 (mmtt) cc_final: 0.7274 (mmmm) REVERT: Q 161 ASP cc_start: 0.8438 (m-30) cc_final: 0.8205 (m-30) REVERT: Q 164 MET cc_start: 0.7109 (tpp) cc_final: 0.6488 (tpp) REVERT: Q 174 LYS cc_start: 0.7424 (mppt) cc_final: 0.6979 (mppt) REVERT: Q 181 GLU cc_start: 0.7423 (mt-10) cc_final: 0.6886 (mt-10) REVERT: Q 192 LEU cc_start: 0.8244 (mt) cc_final: 0.7769 (mt) REVERT: Q 210 ILE cc_start: 0.7212 (mm) cc_final: 0.6991 (mm) REVERT: Q 216 LYS cc_start: 0.5746 (mtmm) cc_final: 0.5288 (mtmm) REVERT: Q 224 ASP cc_start: 0.7584 (p0) cc_final: 0.6779 (p0) REVERT: Q 225 LEU cc_start: 0.7907 (mt) cc_final: 0.7408 (tt) REVERT: Q 247 ASN cc_start: 0.6456 (m-40) cc_final: 0.6163 (m-40) REVERT: Q 256 ASN cc_start: 0.7825 (m-40) cc_final: 0.7570 (m-40) REVERT: Q 257 MET cc_start: 0.6574 (mmm) cc_final: 0.6130 (tpp) REVERT: Q 266 PHE cc_start: 0.7451 (m-10) cc_final: 0.7080 (m-10) REVERT: Q 267 MET cc_start: 0.7370 (ttp) cc_final: 0.6989 (ttt) REVERT: Q 288 GLU cc_start: 0.6766 (tt0) cc_final: 0.6382 (tt0) REVERT: Q 307 HIS cc_start: 0.7893 (m-70) cc_final: 0.7649 (m-70) REVERT: Q 312 THR cc_start: 0.7594 (t) cc_final: 0.6754 (p) REVERT: Q 330 MET cc_start: 0.7268 (tpp) cc_final: 0.7067 (tpp) REVERT: Q 331 LEU cc_start: 0.7656 (tp) cc_final: 0.7333 (tp) REVERT: Q 337 ASN cc_start: 0.8214 (m110) cc_final: 0.7934 (m110) REVERT: Q 348 ASN cc_start: 0.8634 (m-40) cc_final: 0.8359 (m110) REVERT: Q 362 LYS cc_start: 0.7040 (tppp) cc_final: 0.6210 (tppp) REVERT: Q 379 LYS cc_start: 0.7645 (ttmm) cc_final: 0.7417 (ttmm) REVERT: Q 384 GLN cc_start: 0.6976 (mt0) cc_final: 0.6661 (mt0) REVERT: Q 404 ASP cc_start: 0.7921 (t70) cc_final: 0.7514 (t70) REVERT: Q 406 MET cc_start: 0.6298 (ptm) cc_final: 0.6010 (ptm) REVERT: Q 407 GLU cc_start: 0.6614 (mt-10) cc_final: 0.6403 (mt-10) REVERT: Q 412 GLU cc_start: 0.7356 (tm-30) cc_final: 0.7008 (tm-30) REVERT: Y 12 MET cc_start: 0.4272 (mtt) cc_final: 0.4055 (mtt) REVERT: Y 20 GLU cc_start: 0.6359 (tm-30) cc_final: 0.6141 (tm-30) REVERT: Y 95 MET cc_start: 0.6055 (mmp) cc_final: 0.5598 (mmt) REVERT: Y 98 LYS cc_start: 0.6889 (tttm) cc_final: 0.6546 (tttm) REVERT: Y 105 MET cc_start: 0.4779 (ptt) cc_final: 0.4573 (ptm) REVERT: Y 129 HIS cc_start: 0.5309 (m-70) cc_final: 0.4354 (t-90) REVERT: Y 154 SER cc_start: 0.7815 (t) cc_final: 0.7289 (p) REVERT: Y 185 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7565 (mt-10) REVERT: Y 215 GLU cc_start: 0.6773 (tp30) cc_final: 0.6297 (tp30) REVERT: Y 256 LYS cc_start: 0.6870 (tptp) cc_final: 0.6518 (mmmm) REVERT: Y 282 MET cc_start: 0.7665 (tpt) cc_final: 0.7007 (tpt) REVERT: Y 311 GLU cc_start: 0.7517 (mp0) cc_final: 0.7267 (mp0) REVERT: A 20 CYS cc_start: 0.7818 (t) cc_final: 0.6817 (t) REVERT: A 24 TYR cc_start: 0.7375 (m-80) cc_final: 0.7061 (m-80) REVERT: A 28 HIS cc_start: 0.7237 (m170) cc_final: 0.6237 (m170) REVERT: A 35 GLN cc_start: 0.6726 (mp10) cc_final: 0.6190 (mp10) REVERT: A 56 ASN cc_start: 0.7159 (t0) cc_final: 0.6814 (t0) REVERT: A 77 GLU cc_start: 0.7094 (pt0) cc_final: 0.6112 (pt0) REVERT: A 83 GLU cc_start: 0.7308 (tm-30) cc_final: 0.6652 (tm-30) REVERT: A 91 GLN cc_start: 0.6571 (mm110) cc_final: 0.5840 (mm110) REVERT: A 103 GLU cc_start: 0.7642 (pp20) cc_final: 0.7299 (pp20) REVERT: A 108 ASN cc_start: 0.7485 (t0) cc_final: 0.6996 (t0) REVERT: A 118 LYS cc_start: 0.7364 (ttmm) cc_final: 0.6843 (ttmm) REVERT: A 120 ILE cc_start: 0.8382 (tp) cc_final: 0.8089 (tp) REVERT: A 134 GLN cc_start: 0.8690 (tp40) cc_final: 0.8268 (tm-30) REVERT: A 175 PHE cc_start: 0.7417 (m-80) cc_final: 0.6822 (m-80) REVERT: A 182 GLN cc_start: 0.6238 (mp-120) cc_final: 0.5757 (mp-120) REVERT: A 189 GLU cc_start: 0.6865 (mp0) cc_final: 0.6636 (mp0) REVERT: A 198 HIS cc_start: 0.6251 (t70) cc_final: 0.5726 (t70) REVERT: A 205 ASP cc_start: 0.6887 (m-30) cc_final: 0.6179 (m-30) REVERT: A 211 ASP cc_start: 0.7635 (t0) cc_final: 0.7120 (t0) REVERT: A 215 ILE cc_start: 0.7453 (tp) cc_final: 0.7188 (tp) REVERT: A 230 TYR cc_start: 0.5659 (m-80) cc_final: 0.5221 (m-80) REVERT: A 249 ARG cc_start: 0.6969 (mtm110) cc_final: 0.6762 (mtp85) REVERT: A 293 SER cc_start: 0.7177 (p) cc_final: 0.6863 (p) REVERT: A 308 MET cc_start: 0.7496 (mmm) cc_final: 0.6771 (mmm) REVERT: A 312 ASP cc_start: 0.7027 (t70) cc_final: 0.6593 (t0) REVERT: A 344 LYS cc_start: 0.8306 (ttmt) cc_final: 0.7993 (ttpp) REVERT: A 348 GLN cc_start: 0.8466 (pt0) cc_final: 0.8188 (pt0) REVERT: A 383 MET cc_start: 0.5926 (tmm) cc_final: 0.5591 (tmm) REVERT: A 384 LEU cc_start: 0.7487 (mm) cc_final: 0.7158 (mm) REVERT: A 386 ASN cc_start: 0.7455 (t0) cc_final: 0.7153 (t0) REVERT: A 394 TRP cc_start: 0.7146 (m100) cc_final: 0.6689 (m100) REVERT: A 400 LYS cc_start: 0.7661 (ptpt) cc_final: 0.7420 (ptmt) REVERT: A 419 MET cc_start: 0.6014 (mmm) cc_final: 0.5497 (mmp) REVERT: A 430 ASP cc_start: 0.7052 (t70) cc_final: 0.6374 (t70) REVERT: A 431 MET cc_start: 0.7158 (mmp) cc_final: 0.6505 (mmp) REVERT: J 6 HIS cc_start: 0.7803 (t70) cc_final: 0.6736 (t70) REVERT: J 22 GLU cc_start: 0.6885 (tm-30) cc_final: 0.6326 (tm-30) REVERT: J 48 ASN cc_start: 0.7014 (p0) cc_final: 0.6759 (p0) REVERT: J 72 THR cc_start: 0.8452 (p) cc_final: 0.8182 (p) REVERT: J 88 ASP cc_start: 0.7784 (t0) cc_final: 0.7569 (t0) REVERT: J 134 GLN cc_start: 0.7242 (tt0) cc_final: 0.6157 (mt0) REVERT: J 174 LYS cc_start: 0.7519 (mppt) cc_final: 0.7277 (mppt) REVERT: J 181 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7122 (mt-10) REVERT: J 195 ASN cc_start: 0.7180 (m-40) cc_final: 0.6719 (m-40) REVERT: J 204 ASN cc_start: 0.7910 (m110) cc_final: 0.7519 (m-40) REVERT: J 266 PHE cc_start: 0.7234 (m-80) cc_final: 0.6777 (m-80) REVERT: J 267 MET cc_start: 0.7250 (ttp) cc_final: 0.6516 (ttp) REVERT: J 270 PHE cc_start: 0.8038 (t80) cc_final: 0.7823 (t80) REVERT: J 290 THR cc_start: 0.7947 (m) cc_final: 0.7547 (p) REVERT: J 293 MET cc_start: 0.6708 (ttt) cc_final: 0.6313 (ttt) REVERT: J 294 PHE cc_start: 0.7615 (m-80) cc_final: 0.7184 (m-10) REVERT: J 295 ASP cc_start: 0.7505 (t70) cc_final: 0.7203 (t70) REVERT: J 299 MET cc_start: 0.6134 (mmp) cc_final: 0.5715 (mmp) REVERT: J 300 MET cc_start: 0.7649 (mtt) cc_final: 0.7435 (mtp) REVERT: J 328 GLU cc_start: 0.7236 (mp0) cc_final: 0.6499 (mp0) REVERT: J 329 GLN cc_start: 0.7582 (mm-40) cc_final: 0.7189 (mm-40) REVERT: J 330 MET cc_start: 0.7258 (mmp) cc_final: 0.7016 (mmt) REVERT: J 331 LEU cc_start: 0.8601 (tt) cc_final: 0.8206 (mm) REVERT: J 332 ASN cc_start: 0.7837 (m-40) cc_final: 0.7454 (m-40) REVERT: J 384 GLN cc_start: 0.7751 (mt0) cc_final: 0.7428 (mp10) REVERT: J 421 GLU cc_start: 0.7787 (pt0) cc_final: 0.7168 (pt0) REVERT: J 423 GLN cc_start: 0.8251 (tp-100) cc_final: 0.7566 (tp-100) REVERT: S 9 ILE cc_start: 0.7385 (mt) cc_final: 0.6937 (mt) REVERT: S 60 GLN cc_start: 0.6739 (tp-100) cc_final: 0.6390 (tp-100) REVERT: S 82 PHE cc_start: 0.7029 (p90) cc_final: 0.6417 (p90) REVERT: S 91 LYS cc_start: 0.5627 (mmtm) cc_final: 0.5396 (mmtm) REVERT: S 154 SER cc_start: 0.7146 (t) cc_final: 0.6916 (t) REVERT: S 161 ARG cc_start: 0.5974 (mtt-85) cc_final: 0.5755 (mtt-85) REVERT: S 197 MET cc_start: 0.6504 (mmm) cc_final: 0.6151 (mmm) REVERT: S 206 SER cc_start: 0.7338 (m) cc_final: 0.6809 (t) REVERT: S 253 ASN cc_start: 0.6603 (p0) cc_final: 0.6318 (m-40) REVERT: S 265 ILE cc_start: 0.7616 (mm) cc_final: 0.7282 (mt) REVERT: S 282 MET cc_start: 0.7902 (tpt) cc_final: 0.7189 (tpt) REVERT: S 286 LEU cc_start: 0.7643 (mm) cc_final: 0.7358 (mm) REVERT: B 20 CYS cc_start: 0.8207 (t) cc_final: 0.7861 (t) REVERT: B 30 ILE cc_start: 0.7924 (mm) cc_final: 0.7620 (mm) REVERT: B 56 ASN cc_start: 0.7516 (t0) cc_final: 0.7202 (t0) REVERT: B 91 GLN cc_start: 0.7936 (mm110) cc_final: 0.7394 (mp10) REVERT: B 113 HIS cc_start: 0.7476 (t-90) cc_final: 0.7069 (t-90) REVERT: B 114 TYR cc_start: 0.7755 (m-80) cc_final: 0.7337 (m-10) REVERT: B 121 ILE cc_start: 0.8700 (pt) cc_final: 0.8157 (pt) REVERT: B 131 LEU cc_start: 0.8389 (mm) cc_final: 0.7946 (mt) REVERT: B 134 GLN cc_start: 0.8150 (tm-30) cc_final: 0.7758 (tm-30) REVERT: B 144 PHE cc_start: 0.7741 (m-80) cc_final: 0.7513 (m-10) REVERT: B 162 ARG cc_start: 0.7891 (mtp180) cc_final: 0.7319 (mmm-85) REVERT: B 166 ASP cc_start: 0.8109 (t70) cc_final: 0.7581 (t70) REVERT: B 178 TYR cc_start: 0.6119 (m-10) cc_final: 0.5396 (m-80) REVERT: B 189 GLU cc_start: 0.7581 (pm20) cc_final: 0.6983 (pm20) REVERT: B 192 ASN cc_start: 0.7956 (m-40) cc_final: 0.7718 (m-40) REVERT: B 195 LEU cc_start: 0.8510 (mt) cc_final: 0.8309 (mp) REVERT: B 217 ASP cc_start: 0.7699 (t0) cc_final: 0.7437 (t0) REVERT: B 221 ARG cc_start: 0.7501 (ttp80) cc_final: 0.7259 (ttp80) REVERT: B 271 ILE cc_start: 0.7374 (tt) cc_final: 0.7081 (tt) REVERT: B 273 PHE cc_start: 0.7866 (m-80) cc_final: 0.7637 (m-80) REVERT: B 277 THR cc_start: 0.7904 (t) cc_final: 0.7387 (p) REVERT: B 299 ASN cc_start: 0.7846 (m-40) cc_final: 0.7632 (t0) REVERT: B 302 PHE cc_start: 0.7289 (m-80) cc_final: 0.6971 (m-80) REVERT: B 306 ASN cc_start: 0.8319 (m-40) cc_final: 0.7588 (m110) REVERT: B 322 CYS cc_start: 0.7835 (t) cc_final: 0.7569 (p) REVERT: B 382 CYS cc_start: 0.8052 (t) cc_final: 0.7548 (t) REVERT: B 383 MET cc_start: 0.7199 (tmm) cc_final: 0.6828 (tmm) REVERT: B 386 ASN cc_start: 0.7480 (t0) cc_final: 0.6812 (t0) REVERT: K 24 ILE cc_start: 0.7877 (pt) cc_final: 0.7479 (mt) REVERT: K 36 TYR cc_start: 0.7068 (t80) cc_final: 0.6714 (t80) REVERT: K 42 LEU cc_start: 0.8149 (mt) cc_final: 0.7624 (tp) REVERT: K 45 GLU cc_start: 0.6428 (tp30) cc_final: 0.6084 (tp30) REVERT: K 47 ILE cc_start: 0.7328 (tt) cc_final: 0.7071 (tt) REVERT: K 59 TYR cc_start: 0.6985 (m-80) cc_final: 0.6418 (m-80) REVERT: K 73 MET cc_start: 0.7659 (mmt) cc_final: 0.7335 (mmt) REVERT: K 92 PHE cc_start: 0.7458 (p90) cc_final: 0.7189 (p90) REVERT: K 128 ASP cc_start: 0.6112 (t70) cc_final: 0.5887 (t70) REVERT: K 154 LYS cc_start: 0.7623 (mttp) cc_final: 0.7404 (mttp) REVERT: K 158 GLU cc_start: 0.7267 (mm-30) cc_final: 0.7035 (mm-30) REVERT: K 164 MET cc_start: 0.6903 (tpt) cc_final: 0.6682 (tpt) REVERT: K 167 PHE cc_start: 0.6845 (m-80) cc_final: 0.6475 (m-80) REVERT: K 170 MET cc_start: 0.7985 (pmm) cc_final: 0.7746 (pmm) REVERT: K 174 LYS cc_start: 0.7847 (mppt) cc_final: 0.7383 (mppt) REVERT: K 178 THR cc_start: 0.7807 (p) cc_final: 0.7205 (p) REVERT: K 181 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6627 (mt-10) REVERT: K 184 ASN cc_start: 0.8500 (m-40) cc_final: 0.8181 (t0) REVERT: K 192 LEU cc_start: 0.7552 (mt) cc_final: 0.7005 (mt) REVERT: K 241 ARG cc_start: 0.6801 (mtm110) cc_final: 0.6573 (mtp180) REVERT: K 257 MET cc_start: 0.6678 (mtt) cc_final: 0.5880 (mtt) REVERT: K 264 HIS cc_start: 0.7119 (p-80) cc_final: 0.6552 (p-80) REVERT: K 276 ARG cc_start: 0.7008 (tpt90) cc_final: 0.6688 (tpt90) REVERT: K 293 MET cc_start: 0.4937 (tpt) cc_final: 0.4531 (tpt) REVERT: K 323 MET cc_start: 0.7211 (mmm) cc_final: 0.6695 (tmm) REVERT: K 329 GLN cc_start: 0.7411 (mm-40) cc_final: 0.7188 (mm-40) REVERT: K 355 ASP cc_start: 0.7598 (m-30) cc_final: 0.7300 (m-30) REVERT: K 376 GLU cc_start: 0.7063 (mp0) cc_final: 0.6650 (mp0) REVERT: K 385 PHE cc_start: 0.7736 (t80) cc_final: 0.7368 (t80) REVERT: K 390 ARG cc_start: 0.7538 (tmt170) cc_final: 0.6815 (ttp80) REVERT: K 406 MET cc_start: 0.6411 (ptm) cc_final: 0.5608 (ppp) REVERT: K 407 GLU cc_start: 0.7781 (mt-10) cc_final: 0.6457 (mt-10) REVERT: K 410 GLU cc_start: 0.8183 (mt-10) cc_final: 0.7829 (mt-10) REVERT: K 417 ASP cc_start: 0.7580 (m-30) cc_final: 0.7246 (t70) REVERT: T 10 LYS cc_start: 0.6193 (ptmm) cc_final: 0.5639 (mmtt) REVERT: T 12 MET cc_start: 0.4437 (mtm) cc_final: 0.4036 (mtm) REVERT: T 37 ASP cc_start: 0.6136 (p0) cc_final: 0.5686 (p0) REVERT: T 120 TYR cc_start: 0.6300 (m-10) cc_final: 0.5659 (m-80) REVERT: T 147 ASP cc_start: 0.7261 (t0) cc_final: 0.6602 (t0) REVERT: T 176 PRO cc_start: 0.5680 (Cg_endo) cc_final: 0.5400 (Cg_exo) REVERT: T 180 MET cc_start: 0.6012 (mpp) cc_final: 0.5800 (mpp) REVERT: T 261 LEU cc_start: 0.6455 (tp) cc_final: 0.6230 (tp) REVERT: T 281 LYS cc_start: 0.7814 (pttm) cc_final: 0.7610 (pttm) REVERT: T 282 MET cc_start: 0.7887 (tpt) cc_final: 0.7470 (tpt) REVERT: T 284 ARG cc_start: 0.7385 (mmm160) cc_final: 0.7118 (mmm-85) REVERT: T 307 TYR cc_start: 0.6877 (t80) cc_final: 0.6061 (t80) REVERT: T 311 GLU cc_start: 0.7779 (pm20) cc_final: 0.7560 (pm20) REVERT: T 317 LEU cc_start: 0.7984 (mt) cc_final: 0.7778 (mt) REVERT: C 31 GLN cc_start: 0.6627 (tm-30) cc_final: 0.5727 (tm-30) REVERT: C 56 ASN cc_start: 0.7546 (t0) cc_final: 0.7182 (t0) REVERT: C 91 GLN cc_start: 0.8094 (mp10) cc_final: 0.7877 (mp10) REVERT: C 96 GLU cc_start: 0.6638 (tt0) cc_final: 0.6407 (tt0) REVERT: C 107 ASN cc_start: 0.6777 (m-40) cc_final: 0.6374 (m110) REVERT: C 125 LEU cc_start: 0.8786 (pp) cc_final: 0.8370 (tt) REVERT: C 160 MET cc_start: 0.7870 (mmm) cc_final: 0.7631 (mmp) REVERT: C 161 GLU cc_start: 0.7398 (tm-30) cc_final: 0.6887 (tm-30) REVERT: C 191 TYR cc_start: 0.7863 (m-80) cc_final: 0.7500 (m-80) REVERT: C 202 GLU cc_start: 0.5973 (pm20) cc_final: 0.5709 (pm20) REVERT: C 209 MET cc_start: 0.6967 (mmm) cc_final: 0.6421 (mmm) REVERT: C 250 PHE cc_start: 0.7258 (m-80) cc_final: 0.7057 (m-80) REVERT: C 260 GLU cc_start: 0.7674 (mp0) cc_final: 0.7458 (mp0) REVERT: C 277 THR cc_start: 0.8318 (t) cc_final: 0.7436 (p) REVERT: C 335 ASN cc_start: 0.8130 (m-40) cc_final: 0.7760 (m110) REVERT: C 358 LYS cc_start: 0.8070 (tppp) cc_final: 0.7573 (ttmt) REVERT: C 363 TYR cc_start: 0.7622 (m-80) cc_final: 0.7359 (m-80) REVERT: C 383 MET cc_start: 0.7085 (tmm) cc_final: 0.6682 (tmm) REVERT: C 394 TRP cc_start: 0.7772 (m100) cc_final: 0.7503 (m100) REVERT: C 404 MET cc_start: 0.6610 (mpp) cc_final: 0.6113 (mpp) REVERT: C 415 VAL cc_start: 0.6839 (p) cc_final: 0.6542 (p) REVERT: C 424 PHE cc_start: 0.6834 (m-10) cc_final: 0.6528 (m-80) REVERT: C 431 MET cc_start: 0.6932 (tpp) cc_final: 0.5990 (tpp) REVERT: C 437 ASP cc_start: 0.7575 (m-30) cc_final: 0.7241 (m-30) REVERT: L 19 LYS cc_start: 0.8109 (mmpt) cc_final: 0.7817 (mmpt) REVERT: L 24 ILE cc_start: 0.8324 (pt) cc_final: 0.7758 (mt) REVERT: L 42 LEU cc_start: 0.8193 (mp) cc_final: 0.7646 (tp) REVERT: L 72 THR cc_start: 0.8427 (p) cc_final: 0.7602 (p) REVERT: L 73 MET cc_start: 0.7734 (mmt) cc_final: 0.7127 (mmt) REVERT: L 92 PHE cc_start: 0.7498 (p90) cc_final: 0.7222 (p90) REVERT: L 95 SER cc_start: 0.8160 (m) cc_final: 0.7887 (p) REVERT: L 164 MET cc_start: 0.7158 (tpp) cc_final: 0.6749 (tpp) REVERT: L 165 ASN cc_start: 0.7461 (t0) cc_final: 0.7177 (t0) REVERT: L 174 LYS cc_start: 0.7977 (mppt) cc_final: 0.7734 (mppt) REVERT: L 184 ASN cc_start: 0.8386 (m-40) cc_final: 0.7727 (t0) REVERT: L 210 ILE cc_start: 0.6826 (mm) cc_final: 0.6547 (mm) REVERT: L 257 MET cc_start: 0.6797 (mtp) cc_final: 0.6515 (mtp) REVERT: L 276 ARG cc_start: 0.7117 (tpt90) cc_final: 0.6872 (tpt90) REVERT: L 289 LEU cc_start: 0.7709 (mp) cc_final: 0.7334 (mm) REVERT: L 296 SER cc_start: 0.8178 (m) cc_final: 0.7876 (t) REVERT: L 327 ASP cc_start: 0.7142 (m-30) cc_final: 0.6886 (m-30) REVERT: L 329 GLN cc_start: 0.6825 (mt0) cc_final: 0.6569 (mt0) REVERT: L 330 MET cc_start: 0.6963 (mmp) cc_final: 0.6676 (mmm) REVERT: L 347 ASN cc_start: 0.7058 (t0) cc_final: 0.6858 (t0) REVERT: L 376 GLU cc_start: 0.7286 (mp0) cc_final: 0.7023 (mp0) REVERT: L 384 GLN cc_start: 0.6940 (mt0) cc_final: 0.6589 (mp10) REVERT: L 403 MET cc_start: 0.7450 (mmt) cc_final: 0.6794 (mmt) REVERT: L 406 MET cc_start: 0.6939 (ppp) cc_final: 0.5804 (ppp) REVERT: L 407 GLU cc_start: 0.7235 (tt0) cc_final: 0.6682 (tt0) REVERT: L 410 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7398 (mt-10) REVERT: U 12 MET cc_start: 0.4570 (mtt) cc_final: 0.4113 (mtt) REVERT: U 59 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7486 (mt-10) REVERT: U 120 TYR cc_start: 0.7304 (m-80) cc_final: 0.6813 (m-80) REVERT: U 147 ASP cc_start: 0.7579 (m-30) cc_final: 0.7317 (m-30) REVERT: U 247 VAL cc_start: 0.7620 (m) cc_final: 0.7411 (p) REVERT: U 261 LEU cc_start: 0.6655 (tp) cc_final: 0.6425 (tp) REVERT: U 278 ARG cc_start: 0.6808 (mtt-85) cc_final: 0.6471 (ttm170) REVERT: U 282 MET cc_start: 0.8013 (tpt) cc_final: 0.7415 (tpt) REVERT: U 307 TYR cc_start: 0.6872 (t80) cc_final: 0.6027 (t80) REVERT: U 311 GLU cc_start: 0.7827 (pm20) cc_final: 0.7200 (pm20) REVERT: D 22 GLU cc_start: 0.7369 (tm-30) cc_final: 0.6888 (tm-30) REVERT: D 70 ARG cc_start: 0.8257 (ttp-110) cc_final: 0.8020 (ttp-110) REVERT: D 91 GLN cc_start: 0.7847 (mp10) cc_final: 0.7501 (mp10) REVERT: D 139 GLN cc_start: 0.6630 (mp10) cc_final: 0.6242 (mp10) REVERT: D 155 PHE cc_start: 0.7267 (t80) cc_final: 0.6623 (t80) REVERT: D 161 GLU cc_start: 0.7296 (tm-30) cc_final: 0.6848 (tm-30) REVERT: D 172 LYS cc_start: 0.6978 (pptt) cc_final: 0.6330 (pptt) REVERT: D 189 GLU cc_start: 0.7602 (pm20) cc_final: 0.7060 (pm20) REVERT: D 190 PRO cc_start: 0.8219 (Cg_exo) cc_final: 0.7867 (Cg_endo) REVERT: D 192 ASN cc_start: 0.7346 (m-40) cc_final: 0.6723 (t0) REVERT: D 209 MET cc_start: 0.7113 (mpp) cc_final: 0.6582 (mpp) REVERT: D 230 TYR cc_start: 0.6288 (m-10) cc_final: 0.5880 (m-80) REVERT: D 232 ASN cc_start: 0.7305 (m110) cc_final: 0.6769 (m110) REVERT: D 235 ARG cc_start: 0.5982 (mpp80) cc_final: 0.5711 (mpp80) REVERT: D 254 LEU cc_start: 0.7370 (tp) cc_final: 0.7077 (tt) REVERT: D 308 MET cc_start: 0.7570 (mmm) cc_final: 0.7251 (mmm) REVERT: D 322 CYS cc_start: 0.8135 (t) cc_final: 0.7866 (t) REVERT: D 323 LEU cc_start: 0.8112 (mp) cc_final: 0.7710 (mp) REVERT: D 348 GLN cc_start: 0.8492 (pt0) cc_final: 0.8219 (pt0) REVERT: D 357 PHE cc_start: 0.7893 (m-80) cc_final: 0.7550 (m-80) REVERT: D 358 LYS cc_start: 0.8261 (tppt) cc_final: 0.7854 (tppt) REVERT: D 379 ARG cc_start: 0.7665 (ptp90) cc_final: 0.7243 (mtp180) REVERT: D 382 CYS cc_start: 0.7959 (t) cc_final: 0.6890 (m) REVERT: D 383 MET cc_start: 0.6940 (tmm) cc_final: 0.5992 (tmm) REVERT: D 394 TRP cc_start: 0.7549 (m100) cc_final: 0.7230 (m100) REVERT: D 399 HIS cc_start: 0.7827 (t70) cc_final: 0.7549 (t70) REVERT: D 402 ASP cc_start: 0.7749 (m-30) cc_final: 0.7482 (m-30) REVERT: D 419 MET cc_start: 0.6590 (mpp) cc_final: 0.5943 (mtt) REVERT: D 431 MET cc_start: 0.7828 (tpp) cc_final: 0.7096 (tpp) REVERT: D 443 VAL cc_start: 0.7813 (m) cc_final: 0.7568 (m) REVERT: M 3 GLU cc_start: 0.6679 (mm-30) cc_final: 0.6452 (mm-30) REVERT: M 6 HIS cc_start: 0.7673 (t70) cc_final: 0.7241 (t70) REVERT: M 14 ASN cc_start: 0.6776 (m110) cc_final: 0.6172 (m110) REVERT: M 15 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7664 (tp-100) REVERT: M 19 LYS cc_start: 0.7844 (tppt) cc_final: 0.7330 (tppt) REVERT: M 31 ASP cc_start: 0.7044 (t70) cc_final: 0.6474 (t70) REVERT: M 45 GLU cc_start: 0.6854 (pp20) cc_final: 0.6304 (pp20) REVERT: M 48 ASN cc_start: 0.7793 (p0) cc_final: 0.7577 (p0) REVERT: M 73 MET cc_start: 0.7167 (mmt) cc_final: 0.6861 (mmt) REVERT: M 122 LYS cc_start: 0.8250 (tttt) cc_final: 0.7890 (tttt) REVERT: M 131 GLN cc_start: 0.5591 (tp-100) cc_final: 0.5343 (tp-100) REVERT: M 147 MET cc_start: 0.5784 (tmm) cc_final: 0.5546 (tmm) REVERT: M 159 TYR cc_start: 0.8090 (m-80) cc_final: 0.7496 (m-10) REVERT: M 164 MET cc_start: 0.7073 (tpt) cc_final: 0.6730 (mmm) REVERT: M 165 ASN cc_start: 0.7126 (t0) cc_final: 0.6553 (t0) REVERT: M 174 LYS cc_start: 0.7737 (mppt) cc_final: 0.7290 (mppt) REVERT: M 181 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7076 (mt-10) REVERT: M 191 GLN cc_start: 0.8224 (mp10) cc_final: 0.7714 (mp10) REVERT: M 210 ILE cc_start: 0.7392 (mm) cc_final: 0.7064 (mm) REVERT: M 241 ARG cc_start: 0.7143 (ttp-110) cc_final: 0.6874 (ttp-110) REVERT: M 256 ASN cc_start: 0.8372 (m-40) cc_final: 0.7710 (m-40) REVERT: M 257 MET cc_start: 0.7642 (tpt) cc_final: 0.6958 (tpp) REVERT: M 267 MET cc_start: 0.7280 (ttp) cc_final: 0.6915 (ttp) REVERT: M 280 GLN cc_start: 0.6830 (pm20) cc_final: 0.6523 (pm20) REVERT: M 288 GLU cc_start: 0.7251 (tt0) cc_final: 0.6601 (tt0) REVERT: M 289 LEU cc_start: 0.7802 (mp) cc_final: 0.7569 (mp) REVERT: M 290 THR cc_start: 0.7742 (m) cc_final: 0.7288 (p) REVERT: M 295 ASP cc_start: 0.7459 (t70) cc_final: 0.7148 (t70) REVERT: M 296 SER cc_start: 0.8174 (m) cc_final: 0.7742 (t) REVERT: M 307 HIS cc_start: 0.7922 (m90) cc_final: 0.7509 (m90) REVERT: M 312 THR cc_start: 0.7763 (t) cc_final: 0.7324 (p) REVERT: M 316 ILE cc_start: 0.8256 (mp) cc_final: 0.7933 (mp) REVERT: M 327 ASP cc_start: 0.7590 (m-30) cc_final: 0.7140 (m-30) REVERT: M 330 MET cc_start: 0.7166 (mmp) cc_final: 0.6888 (mmp) REVERT: M 355 ASP cc_start: 0.7814 (m-30) cc_final: 0.7051 (t0) REVERT: M 362 LYS cc_start: 0.7218 (tppt) cc_final: 0.6344 (tppt) REVERT: M 366 THR cc_start: 0.7798 (m) cc_final: 0.7328 (p) REVERT: M 406 MET cc_start: 0.6899 (ptm) cc_final: 0.6429 (ptm) REVERT: M 407 GLU cc_start: 0.6450 (mt-10) cc_final: 0.6105 (mt-10) REVERT: M 412 GLU cc_start: 0.7054 (tm-30) cc_final: 0.6754 (tm-30) REVERT: M 416 ASN cc_start: 0.6131 (m110) cc_final: 0.5742 (m110) REVERT: V 32 LYS cc_start: 0.7218 (mmtm) cc_final: 0.6904 (mmtm) REVERT: V 48 PHE cc_start: 0.5844 (m-80) cc_final: 0.5279 (m-80) REVERT: V 59 GLU cc_start: 0.6759 (pt0) cc_final: 0.6405 (pt0) REVERT: V 60 GLN cc_start: 0.7505 (mt0) cc_final: 0.6900 (tm-30) REVERT: V 127 GLU cc_start: 0.5027 (mp0) cc_final: 0.4317 (mp0) REVERT: V 147 ASP cc_start: 0.7657 (m-30) cc_final: 0.7372 (m-30) REVERT: V 154 SER cc_start: 0.7855 (t) cc_final: 0.7379 (p) REVERT: V 166 LYS cc_start: 0.7365 (tttm) cc_final: 0.7036 (ptmm) REVERT: V 171 ARG cc_start: 0.6766 (mtm-85) cc_final: 0.5975 (mtm-85) REVERT: V 185 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7488 (mt-10) REVERT: V 215 GLU cc_start: 0.6464 (pt0) cc_final: 0.6196 (pt0) REVERT: V 256 LYS cc_start: 0.6982 (mmmm) cc_final: 0.6697 (mmmm) REVERT: V 282 MET cc_start: 0.7937 (tpt) cc_final: 0.7689 (tpt) REVERT: E 8 HIS cc_start: 0.7557 (m-70) cc_final: 0.7259 (m-70) REVERT: E 14 VAL cc_start: 0.8420 (m) cc_final: 0.8079 (p) REVERT: E 73 PHE cc_start: 0.7437 (m-80) cc_final: 0.6861 (m-80) REVERT: E 79 THR cc_start: 0.8007 (m) cc_final: 0.7780 (m) REVERT: E 83 GLU cc_start: 0.7292 (tm-30) cc_final: 0.6897 (tm-30) REVERT: E 91 GLN cc_start: 0.7249 (mp10) cc_final: 0.6989 (mp10) REVERT: E 103 GLU cc_start: 0.7849 (pp20) cc_final: 0.7389 (pp20) REVERT: E 107 ASN cc_start: 0.6675 (m-40) cc_final: 0.6144 (m-40) REVERT: E 108 ASN cc_start: 0.7277 (t0) cc_final: 0.7001 (t0) REVERT: E 118 LYS cc_start: 0.7597 (mttt) cc_final: 0.7308 (tttt) REVERT: E 129 ARG cc_start: 0.6368 (ppt170) cc_final: 0.5904 (tmm-80) REVERT: E 160 MET cc_start: 0.7521 (mmm) cc_final: 0.7206 (mmp) REVERT: E 215 ILE cc_start: 0.8096 (tt) cc_final: 0.7631 (tp) REVERT: E 218 ILE cc_start: 0.8355 (mt) cc_final: 0.7990 (mt) REVERT: E 237 ILE cc_start: 0.7877 (mt) cc_final: 0.7519 (tp) REVERT: E 239 GLN cc_start: 0.7971 (tp40) cc_final: 0.7559 (tp40) REVERT: E 244 ILE cc_start: 0.6842 (tt) cc_final: 0.6575 (pt) REVERT: E 289 HIS cc_start: 0.6466 (m90) cc_final: 0.6058 (m90) REVERT: E 294 VAL cc_start: 0.8695 (m) cc_final: 0.8012 (p) REVERT: E 308 MET cc_start: 0.7531 (mmm) cc_final: 0.7195 (mtm) REVERT: E 312 ASP cc_start: 0.7490 (t70) cc_final: 0.5316 (t70) REVERT: E 314 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7019 (mtt90) REVERT: E 319 MET cc_start: 0.6762 (tpt) cc_final: 0.6130 (tpt) REVERT: E 322 CYS cc_start: 0.7320 (t) cc_final: 0.7099 (t) REVERT: E 333 ASP cc_start: 0.7792 (p0) cc_final: 0.7424 (p0) REVERT: E 350 VAL cc_start: 0.8343 (t) cc_final: 0.7857 (m) REVERT: E 351 ASP cc_start: 0.7200 (p0) cc_final: 0.6734 (p0) REVERT: E 379 ARG cc_start: 0.8189 (ptp-170) cc_final: 0.7501 (mtp180) REVERT: E 383 MET cc_start: 0.4946 (tmm) cc_final: 0.4709 (tmm) REVERT: E 386 ASN cc_start: 0.7555 (t0) cc_final: 0.7094 (t0) REVERT: E 424 PHE cc_start: 0.7059 (m-80) cc_final: 0.6617 (m-80) REVERT: E 431 MET cc_start: 0.6547 (ptt) cc_final: 0.5901 (ppp) REVERT: E 436 LYS cc_start: 0.8126 (pptt) cc_final: 0.7847 (pptt) REVERT: N 6 HIS cc_start: 0.6947 (t-90) cc_final: 0.6414 (t-170) REVERT: N 21 TRP cc_start: 0.7577 (m100) cc_final: 0.7268 (m100) REVERT: N 22 GLU cc_start: 0.7061 (tp30) cc_final: 0.6736 (tp30) REVERT: N 46 ARG cc_start: 0.7994 (tpp80) cc_final: 0.7761 (tpp-160) REVERT: N 66 VAL cc_start: 0.7609 (t) cc_final: 0.7148 (p) REVERT: N 73 MET cc_start: 0.7540 (mmt) cc_final: 0.7258 (mmt) REVERT: N 83 GLN cc_start: 0.7342 (mp-120) cc_final: 0.7021 (mm-40) REVERT: N 92 PHE cc_start: 0.7480 (p90) cc_final: 0.6934 (p90) REVERT: N 100 ASN cc_start: 0.7134 (t0) cc_final: 0.6491 (t0) REVERT: N 117 LEU cc_start: 0.7175 (mt) cc_final: 0.6488 (mp) REVERT: N 121 ARG cc_start: 0.7363 (mtm180) cc_final: 0.6748 (mtm-85) REVERT: N 123 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7542 (tp30) REVERT: N 154 LYS cc_start: 0.8404 (mmtt) cc_final: 0.7908 (mmtm) REVERT: N 157 GLU cc_start: 0.6244 (mt-10) cc_final: 0.5701 (mt-10) REVERT: N 161 ASP cc_start: 0.7851 (p0) cc_final: 0.7596 (p0) REVERT: N 164 MET cc_start: 0.7016 (tpp) cc_final: 0.6812 (tpp) REVERT: N 166 THR cc_start: 0.8236 (t) cc_final: 0.7830 (p) REVERT: N 174 LYS cc_start: 0.7600 (mppt) cc_final: 0.7002 (mppt) REVERT: N 181 GLU cc_start: 0.7510 (mt-10) cc_final: 0.6973 (mt-10) REVERT: N 184 ASN cc_start: 0.7793 (m-40) cc_final: 0.7362 (m-40) REVERT: N 207 LEU cc_start: 0.8215 (mm) cc_final: 0.7850 (tp) REVERT: N 216 LYS cc_start: 0.6715 (mttt) cc_final: 0.6432 (mttt) REVERT: N 225 LEU cc_start: 0.8344 (mt) cc_final: 0.7891 (mt) REVERT: N 242 PHE cc_start: 0.7537 (m-10) cc_final: 0.7313 (m-80) REVERT: N 270 PHE cc_start: 0.7733 (t80) cc_final: 0.7377 (t80) REVERT: N 290 THR cc_start: 0.8073 (m) cc_final: 0.7150 (p) REVERT: N 292 GLN cc_start: 0.8455 (tt0) cc_final: 0.8127 (tt0) REVERT: N 293 MET cc_start: 0.6230 (mtt) cc_final: 0.5886 (mtt) REVERT: N 328 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7400 (mm-30) REVERT: N 329 GLN cc_start: 0.7328 (mm-40) cc_final: 0.7107 (mt0) REVERT: N 335 ASN cc_start: 0.7568 (m110) cc_final: 0.7235 (m110) REVERT: N 336 LYS cc_start: 0.8498 (ptpt) cc_final: 0.7941 (ptpp) REVERT: N 338 SER cc_start: 0.8414 (m) cc_final: 0.8026 (p) REVERT: N 345 ILE cc_start: 0.6774 (mt) cc_final: 0.6476 (tt) REVERT: N 417 ASP cc_start: 0.7108 (m-30) cc_final: 0.4683 (t0) REVERT: N 420 SER cc_start: 0.7246 (p) cc_final: 0.6467 (t) REVERT: N 421 GLU cc_start: 0.7243 (pt0) cc_final: 0.6414 (pt0) REVERT: N 423 GLN cc_start: 0.8505 (tp40) cc_final: 0.7910 (tp-100) REVERT: W 95 MET cc_start: 0.5461 (mmm) cc_final: 0.4783 (mmm) REVERT: W 101 ASP cc_start: 0.6503 (t0) cc_final: 0.6044 (t0) REVERT: W 166 LYS cc_start: 0.7689 (tmmt) cc_final: 0.7340 (tmmt) REVERT: W 197 MET cc_start: 0.6164 (mmp) cc_final: 0.5914 (mmp) REVERT: W 206 SER cc_start: 0.7417 (m) cc_final: 0.6875 (t) REVERT: W 250 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6759 (mt-10) REVERT: W 274 TYR cc_start: 0.5649 (t80) cc_final: 0.3600 (t80) REVERT: W 280 SER cc_start: 0.6633 (t) cc_final: 0.6346 (p) REVERT: W 282 MET cc_start: 0.7745 (tpt) cc_final: 0.7318 (tpt) REVERT: F 22 GLU cc_start: 0.7066 (tm-30) cc_final: 0.6764 (tm-30) REVERT: F 31 GLN cc_start: 0.6056 (tt0) cc_final: 0.5839 (tm-30) REVERT: F 97 GLN cc_start: 0.6562 (tp-100) cc_final: 0.6146 (tp-100) REVERT: F 113 HIS cc_start: 0.7084 (t-90) cc_final: 0.6356 (t-90) REVERT: F 116 ILE cc_start: 0.7876 (mm) cc_final: 0.7656 (tp) REVERT: F 139 GLN cc_start: 0.7196 (mp10) cc_final: 0.6946 (mp10) REVERT: F 155 PHE cc_start: 0.8038 (t80) cc_final: 0.7762 (t80) REVERT: F 195 LEU cc_start: 0.8654 (mt) cc_final: 0.8358 (mp) REVERT: F 217 ASP cc_start: 0.7480 (t70) cc_final: 0.7142 (t70) REVERT: F 233 LEU cc_start: 0.7543 (mp) cc_final: 0.7145 (tt) REVERT: F 257 ASP cc_start: 0.6486 (p0) cc_final: 0.6181 (p0) REVERT: F 277 THR cc_start: 0.8085 (t) cc_final: 0.6787 (p) REVERT: F 306 ASN cc_start: 0.8309 (m-40) cc_final: 0.7862 (m-40) REVERT: F 310 LYS cc_start: 0.7685 (mmmt) cc_final: 0.7440 (mmmm) REVERT: F 319 MET cc_start: 0.6316 (tpt) cc_final: 0.5460 (tpt) REVERT: F 322 CYS cc_start: 0.7829 (t) cc_final: 0.7289 (t) REVERT: F 334 VAL cc_start: 0.8654 (m) cc_final: 0.8438 (t) REVERT: F 342 LYS cc_start: 0.8709 (mtpt) cc_final: 0.8008 (mtmm) REVERT: F 345 ARG cc_start: 0.8460 (mmm160) cc_final: 0.7976 (tpp-160) REVERT: F 379 ARG cc_start: 0.7742 (ptp90) cc_final: 0.7368 (mtp180) REVERT: F 383 MET cc_start: 0.7888 (tmm) cc_final: 0.6864 (tmm) REVERT: F 386 ASN cc_start: 0.7823 (t0) cc_final: 0.7235 (t0) REVERT: F 404 MET cc_start: 0.6350 (mmp) cc_final: 0.5877 (mmm) REVERT: F 407 LYS cc_start: 0.6571 (mtmt) cc_final: 0.6338 (mtmt) REVERT: O 3 GLU cc_start: 0.6611 (mt-10) cc_final: 0.5875 (pt0) REVERT: O 8 GLN cc_start: 0.7290 (mt0) cc_final: 0.6542 (mt0) REVERT: O 16 ILE cc_start: 0.7860 (pt) cc_final: 0.7605 (pt) REVERT: O 24 ILE cc_start: 0.7523 (pt) cc_final: 0.6934 (mm) REVERT: O 31 ASP cc_start: 0.7583 (t70) cc_final: 0.6869 (t70) REVERT: O 45 GLU cc_start: 0.5889 (mp0) cc_final: 0.5484 (mp0) REVERT: O 83 GLN cc_start: 0.7276 (mm-40) cc_final: 0.6951 (pp30) REVERT: O 121 ARG cc_start: 0.7857 (ptp-170) cc_final: 0.7645 (ptp-110) REVERT: O 128 ASP cc_start: 0.6641 (t70) cc_final: 0.6114 (t70) REVERT: O 130 LEU cc_start: 0.7947 (pt) cc_final: 0.7421 (pt) REVERT: O 149 THR cc_start: 0.7625 (p) cc_final: 0.7206 (p) REVERT: O 150 LEU cc_start: 0.8416 (tp) cc_final: 0.7988 (mm) REVERT: O 154 LYS cc_start: 0.7101 (tttm) cc_final: 0.6842 (mtpp) REVERT: O 164 MET cc_start: 0.6590 (tpp) cc_final: 0.6263 (tpp) REVERT: O 174 LYS cc_start: 0.8194 (mppt) cc_final: 0.7662 (mppt) REVERT: O 184 ASN cc_start: 0.7828 (m-40) cc_final: 0.7517 (t0) REVERT: O 191 GLN cc_start: 0.7171 (mp10) cc_final: 0.6545 (mp10) REVERT: O 192 LEU cc_start: 0.7246 (mt) cc_final: 0.6659 (mt) REVERT: O 257 MET cc_start: 0.6728 (mmm) cc_final: 0.6360 (mmm) REVERT: O 267 MET cc_start: 0.7493 (ttp) cc_final: 0.7289 (ttp) REVERT: O 280 GLN cc_start: 0.8037 (mp10) cc_final: 0.7565 (mp10) REVERT: O 281 TYR cc_start: 0.7636 (m-80) cc_final: 0.6965 (t80) REVERT: O 289 LEU cc_start: 0.7892 (mp) cc_final: 0.7683 (mp) REVERT: O 293 MET cc_start: 0.6618 (ttm) cc_final: 0.6070 (tpp) REVERT: O 299 MET cc_start: 0.7341 (mmp) cc_final: 0.7094 (tpp) REVERT: O 300 MET cc_start: 0.7955 (mmm) cc_final: 0.7592 (tpp) REVERT: O 312 THR cc_start: 0.8222 (t) cc_final: 0.7684 (t) REVERT: O 323 MET cc_start: 0.7164 (ttt) cc_final: 0.6738 (ttt) REVERT: O 350 LYS cc_start: 0.7472 (tptt) cc_final: 0.7176 (tptt) REVERT: O 367 PHE cc_start: 0.7474 (t80) cc_final: 0.7170 (t80) REVERT: O 376 GLU cc_start: 0.6556 (mp0) cc_final: 0.6023 (mp0) REVERT: O 388 MET cc_start: 0.5223 (mmt) cc_final: 0.4874 (mmp) REVERT: O 390 ARG cc_start: 0.7125 (tmt-80) cc_final: 0.6545 (tmt-80) REVERT: O 406 MET cc_start: 0.5436 (ppp) cc_final: 0.3964 (tmm) REVERT: O 410 GLU cc_start: 0.7953 (mt-10) cc_final: 0.6820 (mt-10) REVERT: X 12 MET cc_start: 0.4266 (mtt) cc_final: 0.4050 (mtt) REVERT: X 19 ASN cc_start: 0.6808 (p0) cc_final: 0.6540 (p0) REVERT: X 54 SER cc_start: 0.8316 (t) cc_final: 0.7957 (p) REVERT: X 59 GLU cc_start: 0.7739 (mt-10) cc_final: 0.6892 (mm-30) REVERT: X 68 LYS cc_start: 0.2560 (mppt) cc_final: 0.2166 (tppt) REVERT: X 185 GLU cc_start: 0.6651 (mt-10) cc_final: 0.6253 (mt-10) REVERT: X 282 MET cc_start: 0.7757 (tpt) cc_final: 0.7228 (tpp) REVERT: X 317 LEU cc_start: 0.7949 (mt) cc_final: 0.7727 (mt) REVERT: G 61 GLU cc_start: 0.7429 (tm-30) cc_final: 0.7207 (tm-30) REVERT: G 96 GLU cc_start: 0.7115 (pt0) cc_final: 0.6683 (pm20) REVERT: G 107 ASN cc_start: 0.6699 (m-40) cc_final: 0.6489 (m110) REVERT: G 124 VAL cc_start: 0.7804 (m) cc_final: 0.7516 (p) REVERT: G 139 GLN cc_start: 0.7432 (mm-40) cc_final: 0.7160 (mp10) REVERT: G 144 PHE cc_start: 0.7649 (m-80) cc_final: 0.7359 (m-10) REVERT: G 160 MET cc_start: 0.7768 (mmp) cc_final: 0.7366 (tpp) REVERT: G 161 GLU cc_start: 0.7168 (tm-30) cc_final: 0.6691 (tm-30) REVERT: G 162 ARG cc_start: 0.6704 (mtp180) cc_final: 0.6462 (mmm-85) REVERT: G 174 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7164 (mp0) REVERT: G 182 GLN cc_start: 0.6632 (pm20) cc_final: 0.6381 (pm20) REVERT: G 189 GLU cc_start: 0.6743 (pm20) cc_final: 0.5963 (pm20) REVERT: G 192 ASN cc_start: 0.7871 (m-40) cc_final: 0.7580 (m-40) REVERT: G 209 MET cc_start: 0.6703 (mpp) cc_final: 0.5628 (mpp) REVERT: G 211 ASP cc_start: 0.6847 (t70) cc_final: 0.6352 (t0) REVERT: G 225 ILE cc_start: 0.7514 (mm) cc_final: 0.7163 (mm) REVERT: G 230 TYR cc_start: 0.6471 (m-80) cc_final: 0.6145 (m-80) REVERT: G 249 ARG cc_start: 0.7519 (ttm110) cc_final: 0.7152 (mtp85) REVERT: G 261 PHE cc_start: 0.8092 (m-10) cc_final: 0.7752 (m-10) REVERT: G 264 ASN cc_start: 0.7750 (m-40) cc_final: 0.6857 (m110) REVERT: G 282 ILE cc_start: 0.8439 (mm) cc_final: 0.8238 (mm) REVERT: G 290 GLU cc_start: 0.6782 (tm-30) cc_final: 0.6304 (tm-30) REVERT: G 298 THR cc_start: 0.8073 (m) cc_final: 0.7813 (p) REVERT: G 312 ASP cc_start: 0.7354 (t0) cc_final: 0.7103 (t0) REVERT: G 324 LEU cc_start: 0.8335 (mp) cc_final: 0.7924 (mp) REVERT: G 328 ASP cc_start: 0.5993 (p0) cc_final: 0.5736 (p0) REVERT: G 342 LYS cc_start: 0.8066 (mttm) cc_final: 0.7799 (mttp) REVERT: G 358 LYS cc_start: 0.7735 (tppp) cc_final: 0.7291 (tppp) REVERT: G 359 VAL cc_start: 0.8264 (t) cc_final: 0.7934 (t) REVERT: G 381 VAL cc_start: 0.7341 (t) cc_final: 0.6560 (p) REVERT: G 382 CYS cc_start: 0.7573 (t) cc_final: 0.6185 (m) REVERT: G 383 MET cc_start: 0.7397 (tmm) cc_final: 0.6653 (tmm) REVERT: G 385 SER cc_start: 0.8273 (t) cc_final: 0.7713 (p) REVERT: G 386 ASN cc_start: 0.7650 (t0) cc_final: 0.7025 (t0) REVERT: G 407 LYS cc_start: 0.7426 (mmmm) cc_final: 0.6713 (mtpt) REVERT: G 429 GLU cc_start: 0.7144 (tp30) cc_final: 0.6566 (pp20) REVERT: P 6 HIS cc_start: 0.8105 (t70) cc_final: 0.7714 (t70) REVERT: P 15 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7588 (tp40) REVERT: P 22 GLU cc_start: 0.7014 (tm-30) cc_final: 0.6657 (tm-30) REVERT: P 65 LEU cc_start: 0.7605 (mp) cc_final: 0.7254 (mt) REVERT: P 74 ASP cc_start: 0.7408 (m-30) cc_final: 0.7018 (m-30) REVERT: P 121 ARG cc_start: 0.7457 (mtm110) cc_final: 0.7120 (mtm110) REVERT: P 123 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8064 (mm-30) REVERT: P 157 GLU cc_start: 0.7667 (tp30) cc_final: 0.7258 (tp30) REVERT: P 159 TYR cc_start: 0.7927 (m-80) cc_final: 0.7418 (m-10) REVERT: P 174 LYS cc_start: 0.7629 (mppt) cc_final: 0.7211 (mppt) REVERT: P 177 ASP cc_start: 0.7106 (m-30) cc_final: 0.6762 (m-30) REVERT: P 213 ARG cc_start: 0.6389 (mtt180) cc_final: 0.5888 (mtt180) REVERT: P 233 MET cc_start: 0.7218 (ttm) cc_final: 0.6716 (mtp) REVERT: P 295 ASP cc_start: 0.7678 (t70) cc_final: 0.7280 (t0) REVERT: P 296 SER cc_start: 0.8332 (m) cc_final: 0.7909 (t) REVERT: P 306 ARG cc_start: 0.7133 (mtm180) cc_final: 0.6747 (mtm180) REVERT: P 307 HIS cc_start: 0.7889 (m90) cc_final: 0.7471 (m90) REVERT: P 322 SER cc_start: 0.7868 (m) cc_final: 0.7387 (t) REVERT: P 323 MET cc_start: 0.7309 (mmm) cc_final: 0.6893 (tpp) REVERT: P 327 ASP cc_start: 0.7688 (m-30) cc_final: 0.7338 (m-30) REVERT: P 330 MET cc_start: 0.7267 (mmp) cc_final: 0.6814 (mmp) REVERT: P 362 LYS cc_start: 0.7144 (tppp) cc_final: 0.6306 (tppp) REVERT: P 379 LYS cc_start: 0.7346 (ttmt) cc_final: 0.7106 (ttpp) REVERT: P 385 PHE cc_start: 0.8007 (t80) cc_final: 0.7371 (t80) REVERT: P 392 LYS cc_start: 0.6574 (mtmm) cc_final: 0.6100 (mtmm) REVERT: P 404 ASP cc_start: 0.8043 (t70) cc_final: 0.7560 (t70) REVERT: P 410 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6787 (mt-10) REVERT: P 412 GLU cc_start: 0.7504 (tm-30) cc_final: 0.6975 (tm-30) REVERT: P 417 ASP cc_start: 0.7472 (m-30) cc_final: 0.6408 (t0) REVERT: Z 98 LYS cc_start: 0.5939 (ttmt) cc_final: 0.5591 (ttmt) REVERT: Z 105 MET cc_start: 0.4904 (ptt) cc_final: 0.4675 (ptm) REVERT: Z 154 SER cc_start: 0.7782 (t) cc_final: 0.7540 (t) REVERT: Z 166 LYS cc_start: 0.7259 (tmmt) cc_final: 0.6091 (ttmm) REVERT: Z 180 MET cc_start: 0.5905 (mpp) cc_final: 0.5395 (mpp) REVERT: Z 185 GLU cc_start: 0.7484 (mt-10) cc_final: 0.6976 (mt-10) REVERT: Z 220 GLU cc_start: 0.8312 (tp30) cc_final: 0.7469 (tp30) REVERT: Z 256 LYS cc_start: 0.6354 (mmmm) cc_final: 0.6133 (mmmm) REVERT: Z 282 MET cc_start: 0.8062 (tpt) cc_final: 0.7711 (tpt) REVERT: H 3 GLU cc_start: 0.5265 (mp0) cc_final: 0.4969 (mp0) REVERT: H 16 ILE cc_start: 0.7774 (mt) cc_final: 0.7561 (mt) REVERT: H 85 ARG cc_start: 0.7112 (mtt180) cc_final: 0.6815 (mtm-85) REVERT: H 99 ILE cc_start: 0.8304 (mm) cc_final: 0.8043 (tp) REVERT: H 108 ASN cc_start: 0.7176 (t0) cc_final: 0.6415 (t0) REVERT: H 144 PHE cc_start: 0.7514 (m-80) cc_final: 0.7127 (m-10) REVERT: H 198 HIS cc_start: 0.6156 (t70) cc_final: 0.5666 (t70) REVERT: H 208 PHE cc_start: 0.7029 (m-80) cc_final: 0.6772 (m-10) REVERT: H 220 ARG cc_start: 0.7309 (ttp80) cc_final: 0.7083 (ttp80) REVERT: H 232 ASN cc_start: 0.6198 (m110) cc_final: 0.5586 (m110) REVERT: H 235 ARG cc_start: 0.6311 (mtp85) cc_final: 0.5707 (mpp80) REVERT: H 249 ARG cc_start: 0.7481 (ttm-80) cc_final: 0.7206 (mtp85) REVERT: H 260 GLU cc_start: 0.6396 (mp0) cc_final: 0.6112 (mp0) REVERT: H 265 LEU cc_start: 0.7983 (mt) cc_final: 0.7754 (mt) REVERT: H 291 GLN cc_start: 0.6591 (tt0) cc_final: 0.5992 (mm-40) REVERT: H 298 THR cc_start: 0.8381 (p) cc_final: 0.8146 (t) REVERT: H 312 ASP cc_start: 0.7456 (t70) cc_final: 0.5762 (t70) REVERT: H 314 ARG cc_start: 0.7415 (mtt90) cc_final: 0.6801 (mtt90) REVERT: H 319 MET cc_start: 0.6725 (mmm) cc_final: 0.6320 (mmm) REVERT: H 344 LYS cc_start: 0.8410 (ttmt) cc_final: 0.7917 (mmtm) REVERT: H 359 VAL cc_start: 0.8583 (p) cc_final: 0.8261 (m) REVERT: H 362 ASN cc_start: 0.7724 (t0) cc_final: 0.7508 (t0) REVERT: H 379 ARG cc_start: 0.7756 (mtp180) cc_final: 0.7497 (mtp180) REVERT: H 398 ASP cc_start: 0.8132 (t0) cc_final: 0.7841 (t70) REVERT: H 431 MET cc_start: 0.7269 (mmp) cc_final: 0.6651 (mmp) REVERT: R 6 HIS cc_start: 0.6712 (t70) cc_final: 0.6146 (t70) REVERT: R 22 GLU cc_start: 0.6169 (tm-30) cc_final: 0.5665 (tm-30) REVERT: R 45 GLU cc_start: 0.6348 (tp30) cc_final: 0.5818 (tp30) REVERT: R 46 ARG cc_start: 0.7862 (mmm-85) cc_final: 0.7400 (mmm-85) REVERT: R 48 ASN cc_start: 0.7452 (p0) cc_final: 0.6724 (t0) REVERT: R 83 GLN cc_start: 0.7497 (mp-120) cc_final: 0.6892 (mm-40) REVERT: R 133 PHE cc_start: 0.6632 (m-80) cc_final: 0.5754 (m-80) REVERT: R 165 ASN cc_start: 0.7886 (t0) cc_final: 0.7445 (t0) REVERT: R 174 LYS cc_start: 0.8082 (mppt) cc_final: 0.7614 (mppt) REVERT: R 184 ASN cc_start: 0.7602 (m-40) cc_final: 0.6928 (t160) REVERT: R 207 LEU cc_start: 0.8321 (tp) cc_final: 0.8045 (tp) REVERT: R 213 ARG cc_start: 0.6345 (mtt180) cc_final: 0.6132 (mtt180) REVERT: R 216 LYS cc_start: 0.6320 (mtmm) cc_final: 0.5906 (mtmm) REVERT: R 242 PHE cc_start: 0.7980 (m-80) cc_final: 0.7571 (m-80) REVERT: R 265 PHE cc_start: 0.8120 (m-80) cc_final: 0.7826 (m-10) REVERT: R 267 MET cc_start: 0.7512 (ttp) cc_final: 0.6922 (ttp) REVERT: R 276 ARG cc_start: 0.7524 (tmt-80) cc_final: 0.7133 (tmt-80) REVERT: R 295 ASP cc_start: 0.7278 (t70) cc_final: 0.6986 (t70) REVERT: R 328 GLU cc_start: 0.7071 (mp0) cc_final: 0.5974 (mp0) REVERT: R 363 MET cc_start: 0.7747 (mpp) cc_final: 0.7541 (tmm) REVERT: R 396 HIS cc_start: 0.6946 (p-80) cc_final: 0.6530 (p-80) REVERT: R 414 ASN cc_start: 0.7141 (p0) cc_final: 0.6926 (p0) REVERT: a 28 LYS cc_start: 0.7104 (mttp) cc_final: 0.6787 (ttmm) REVERT: a 108 ILE cc_start: 0.7904 (mp) cc_final: 0.7655 (mp) REVERT: a 154 SER cc_start: 0.7082 (t) cc_final: 0.6308 (t) REVERT: a 166 LYS cc_start: 0.7835 (tmmt) cc_final: 0.7261 (tmmt) REVERT: a 181 ASP cc_start: 0.7844 (m-30) cc_final: 0.7573 (m-30) REVERT: a 253 ASN cc_start: 0.6828 (p0) cc_final: 0.6389 (m110) REVERT: a 282 MET cc_start: 0.7870 (tpt) cc_final: 0.7228 (tpt) REVERT: a 286 LEU cc_start: 0.7379 (mm) cc_final: 0.7051 (mm) REVERT: a 311 GLU cc_start: 0.7951 (mp0) cc_final: 0.7689 (mp0) outliers start: 4 outliers final: 2 residues processed: 2961 average time/residue: 0.8141 time to fit residues: 4070.4467 Evaluate side-chains 2791 residues out of total 9153 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2789 time to evaluate : 6.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1044 random chunks: chunk 507 optimal weight: 0.8980 chunk 657 optimal weight: 0.9980 chunk 882 optimal weight: 5.9990 chunk 253 optimal weight: 8.9990 chunk 763 optimal weight: 2.9990 chunk 122 optimal weight: 5.9990 chunk 230 optimal weight: 10.0000 chunk 829 optimal weight: 0.9980 chunk 347 optimal weight: 0.8980 chunk 851 optimal weight: 5.9990 chunk 105 optimal weight: 2.9990 overall best weight: 1.3582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 348 GLN ** Q 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 426 GLN Y 152 ASN ** A 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 ASN J 6 HIS J 8 GLN ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 134 GLN ** J 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 HIS ** B 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 GLN ** B 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 348 GLN ** K 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 337 ASN K 375 GLN ** T 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 255 ASN C 348 GLN ** L 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 329 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 234 ASN D 335 ASN ** D 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 264 HIS ** M 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 335 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 28 HIS ** E 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 307 GLN ** N 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 204 ASN ** N 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 8 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 255 ASN G 28 HIS ** G 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 348 GLN ** P 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 190 HIS ** P 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 329 GLN ** P 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 152 ASN ** Z 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 214 GLN ** H 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 234 ASN H 255 ASN ** R 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 292 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 332 ASN a 8 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4356 r_free = 0.4356 target = 0.162241 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.136808 restraints weight = 136844.078| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4105 r_free = 0.4105 target = 0.141120 restraints weight = 76595.992| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.4142 r_free = 0.4142 target = 0.143985 restraints weight = 47670.910| |-----------------------------------------------------------------------------| r_work (final): 0.4137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6539 moved from start: 0.6244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 85851 Z= 0.191 Angle : 0.597 8.907 116424 Z= 0.304 Chirality : 0.045 0.403 12816 Planarity : 0.004 0.138 15075 Dihedral : 10.381 178.958 12231 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 0.02 % Allowed : 0.28 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.26 % Cis-general : 0.00 % Twisted Proline : 0.24 % 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: -0.80 (0.08), residues: 10530 helix: 0.14 (0.08), residues: 4320 sheet: -0.47 (0.13), residues: 1710 loop : -1.11 (0.09), residues: 4500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP H 352 HIS 0.016 0.001 HIS C 113 PHE 0.031 0.002 PHE H 93 TYR 0.042 0.002 TYR A 24 ARG 0.016 0.001 ARG L 62 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47642.66 seconds wall clock time: 825 minutes 4.08 seconds (49504.08 seconds total)